***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.0 - RELEASE - (GIT: $679e74b$) ($2025-06-10 18:02:51 +0200$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 7.0.0 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED Core in use : SapphireRapids Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Thu Aug 27 14:28:50 2026 * Host name: algochem-pc1 * Process ID: 79694 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,18} *********************************** *************************************** The coordinates will be read from file: orca_opt.xyz *************************************** ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: pcJ-3 F. Jensen, Theor. Chem. Acc. 126, 371 (2010). ----- AuxJ basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxC basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxJK basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxX basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ ================================================================================ INPUT FILE ================================================================================ NAME = orca_sscc.inp | 1> ! PBE pcJ-3 autoaux tightscf | 2> | 3> *xyzfile 0 1 orca_opt.xyz | 4> | 5> %PAL NPROCS 10 END | 6> | 7> %eprnmr | 8> Nuclei = all H {ssall} | 9> end | 10> | 11> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.449462 -0.245890 0.168706 C -1.488406 0.889737 0.381353 C -0.232767 0.766684 -0.538035 C 0.762823 1.843459 -0.179561 C 2.059479 1.600374 0.115023 C 2.597026 0.238558 0.088859 C 1.812931 -0.814414 -0.233108 C 0.346520 -0.696656 -0.571932 C -0.474623 -1.684481 0.315587 C -1.955313 -1.500457 0.135971 H -3.525952 -0.045412 0.043225 H -1.968950 1.875952 0.220062 H -1.137631 0.887283 1.439949 H -0.600671 0.996076 -1.562768 H 0.372707 2.875073 -0.147562 H 2.732379 2.431219 0.379359 H 3.658987 0.082470 0.335503 H 2.233357 -1.834538 -0.241286 H 0.224236 -1.072003 -1.612240 H -0.156501 -2.724600 0.100073 H -0.201658 -1.493551 1.379913 H -2.608511 -2.374881 -0.017091 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.628812 -0.464665 0.318808 1 C 6.0000 0 12.011 -2.812680 1.681359 0.720653 2 C 6.0000 0 12.011 -0.439866 1.448823 -1.016739 3 C 6.0000 0 12.011 1.441527 3.483633 -0.339321 4 C 6.0000 0 12.011 3.891851 3.024269 0.217362 5 C 6.0000 0 12.011 4.907668 0.450809 0.167919 6 C 6.0000 0 12.011 3.425943 -1.539019 -0.440510 7 C 6.0000 0 12.011 0.654828 -1.316489 -1.080795 8 C 6.0000 0 12.011 -0.896907 -3.183208 0.596373 9 C 6.0000 0 12.011 -3.695006 -2.835453 0.256948 10 H 1.0000 0 1.008 -6.663084 -0.085816 0.081683 11 H 1.0000 0 1.008 -3.720776 3.545036 0.415857 12 H 1.0000 0 1.008 -2.149811 1.676722 2.721109 13 H 1.0000 0 1.008 -1.135104 1.882311 -2.953204 14 H 1.0000 0 1.008 0.704314 5.433101 -0.278852 15 H 1.0000 0 1.008 5.163448 4.594338 0.716885 16 H 1.0000 0 1.008 6.914483 0.155846 0.634009 17 H 1.0000 0 1.008 4.220433 -3.466774 -0.455964 18 H 1.0000 0 1.008 0.423745 -2.025792 -3.046692 19 H 1.0000 0 1.008 -0.295744 -5.148748 0.189111 20 H 1.0000 0 1.008 -0.381078 -2.822402 2.607658 21 H 1.0000 0 1.008 -4.929371 -4.487875 -0.032297 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.502829353211 0.00000000 0.00000000 C 2 1 0 1.561103979136 111.80620704 0.00000000 C 3 2 1 1.509684555595 109.53397024 186.07633488 C 4 3 2 1.351734749356 123.78520219 127.00471717 C 5 4 3 1.464303298487 121.03048778 0.71666188 C 6 5 4 1.351746185827 121.04867792 0.12994447 C 7 6 5 1.509645610884 123.78955595 359.29467923 C 8 7 6 1.561334055363 109.50755403 232.50837190 C 1 2 3 1.348774692792 118.16556483 47.05605604 H 1 2 3 1.102164974015 120.21589171 227.12052916 H 2 1 3 1.108854070129 111.98491934 123.25270378 H 2 1 3 1.115201602383 109.49958933 240.58231158 H 3 2 1 1.112677744978 105.08112243 71.62320121 H 4 3 2 1.103377485022 116.14067842 308.13725898 H 5 4 3 1.101349783185 120.18044171 180.65441205 H 6 5 4 1.101343675698 118.80158825 180.01851483 H 7 6 5 1.103393799392 120.06154063 180.40208902 H 8 7 6 1.112690200338 106.87460550 119.18191812 H 9 8 7 1.108826147437 109.39669567 298.12604147 H 9 8 7 1.115237190198 107.78501871 52.96576755 H 10 1 2 1.102140161152 121.61500176 180.03658299 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.839935903588 0.00000000 0.00000000 C 2 1 0 2.950058987142 111.80620704 0.00000000 C 3 2 1 2.852890358684 109.53397024 186.07633488 C 4 3 2 2.554408481988 123.78520219 127.00471717 C 5 4 3 2.767132211139 121.03048778 0.71666188 C 6 5 4 2.554430093786 121.04867792 0.12994447 C 7 6 5 2.852816763847 123.78955595 359.29467923 C 8 7 6 2.950493768200 109.50755403 232.50837190 C 1 2 3 2.548814785740 118.16556483 47.05605604 H 1 2 3 2.082789955288 120.21589171 227.12052916 H 2 1 3 2.095430515028 111.98491934 123.25270378 H 2 1 3 2.107425612613 109.49958933 240.58231158 H 3 2 1 2.102656213317 105.08112243 71.62320121 H 4 3 2 2.085081269026 116.14067842 308.13725898 H 5 4 3 2.081249467873 120.18044171 180.65441205 H 6 5 4 2.081237926396 118.80158825 180.01851483 H 7 6 5 2.085112098717 120.06154063 180.40208902 H 8 7 6 2.102679750537 106.87460550 119.18191812 H 9 8 7 2.095377748788 109.39669567 298.12604147 H 9 8 7 2.107492863838 107.78501871 52.96576755 H 10 1 2 2.082743065773 121.61500176 180.03658299 --------------------- 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 --------------------------------- 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 --------------------------------- 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 ---------------------------------- 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 --------------------------------- 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 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 22 Number of basis functions ... 1366 Number of shells ... 430 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 ... 6946 # of shells in Aux-J ... 1598 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 6946 # of shells in Aux-JK ... 1598 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 6946 # of shells in Aux-C ... 1598 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 430 => 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 ... 92665 Shell pairs after pre-screening ... 64810 Total number of primitive shell pairs ... 174673 Primitive shell pairs kept ... 95863 la=0 lb=0: 9410 shell pairs la=1 lb=0: 15254 shell pairs la=1 lb=1: 6281 shell pairs la=2 lb=0: 9416 shell pairs la=2 lb=1: 7728 shell pairs la=2 lb=2: 2401 shell pairs la=3 lb=0: 4544 shell pairs la=3 lb=1: 3724 shell pairs la=3 lb=2: 2292 shell pairs la=3 lb=3: 588 shell pairs la=4 lb=0: 1193 shell pairs la=4 lb=1: 988 shell pairs la=4 lb=2: 630 shell pairs la=4 lb=3: 314 shell pairs la=4 lb=4: 47 shell pairs Checking whether 4 symmetric matrices of dimension 1366 fit in memory :Max Core in MB = 4096.00 MB in use = 86.06 MB left = 4009.94 MB needed = 28.49 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.0 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.9 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 3.9 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 502.636858887622 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.698e-06 Time for diagonalization ... 0.458 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.248 sec Total time needed ... 0.722 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 ... 102574 Total number of batches ... 1615 Average number of points per batch ... 63 Average number of grid points per atom ... 4662 Grids setup in 0.6 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 10.4 seconds Maximum memory used throughout the entire STARTUP-calculation: 180.0 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 .... 6946 General Settings: Integral files IntName .... orca_sscc Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 72 Basis Dimension Dim .... 1366 Nuclear Repulsion ENuc .... 502.6368588876 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 ( 0.5 sec) Making the grid ... done ( 0.2 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.7 sec) promolecular density results # of electrons = 71.993957398 EX = -54.616728125 EC = -2.371983097 EX+EC = -56.988711222 Transforming the Hamiltonian ... done ( 0.2 sec) Diagonalizing the Hamiltonian ... done ( 0.4 sec) Back transforming the eigenvectors ... done ( 0.1 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 2.3 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** Finished Guess after 3.6 sec Maximum memory used throughout the entire GUESS-calculation: 152.5 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 -387.6444228684475206 0.00e+00 7.48e-04 2.57e-02 1.37e-01 0.700 9.3 2 -387.7571648590325708 -1.13e-01 6.00e-04 1.63e-02 6.20e-02 0.700 8.7 ***Turning on AO-DIIS*** 3 -387.7970953267059144 -3.99e-02 2.81e-04 6.60e-03 1.92e-02 0.700 8.1 4 -387.8206614783295549 -2.36e-02 5.21e-04 1.24e-02 9.99e-03 0.000 7.8 5 -387.8738851614343162 -5.32e-02 1.34e-04 4.38e-03 5.50e-03 0.000 8.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -387.8744257370271384 -5.41e-04 6.83e-05 2.79e-03 1.46e-03 7.9 *** Restarting incremental Fock matrix formation *** 7 -387.8744666082730532 -4.09e-05 9.31e-05 3.49e-03 2.60e-04 9.9 8 -387.8744670356539359 -4.27e-07 3.19e-05 1.20e-03 6.76e-04 8.9 9 -387.8744700056545867 -2.97e-06 3.73e-05 1.35e-03 3.50e-04 7.1 10 -387.8744708306170992 -8.25e-07 4.44e-06 1.42e-04 7.32e-05 6.7 11 -387.8744721180832471 -1.29e-06 9.39e-06 3.14e-04 3.73e-05 6.5 12 -387.8744721216161793 -3.53e-09 2.78e-06 6.63e-05 2.25e-05 6.4 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -387.87447186432036 Eh -10554.60096 eV Components: Nuclear Repulsion : 502.63685888762183 Eh 13677.44428 eV Electronic Energy : -890.51133075194218 Eh -24232.04524 eV One Electron Energy: -1519.04306081444088 Eh -41335.26313 eV Two Electron Energy: 628.53173006249870 Eh 17103.21789 eV Virial components: Potential Energy : -773.54592157050365 Eh -21049.25465 eV Kinetic Energy : 385.67144970618330 Eh 10494.65368 eV Virial Ratio : 2.00571217330143 DFT components: N(Alpha) : 35.999976136053 electrons N(Beta) : 35.999976136053 electrons N(Total) : 71.999952272107 electrons E(X) : -55.790996823561 Eh E(C) : -2.366089295099 Eh E(XC) : -58.157086118660 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 3.5329e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.6338e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.7760e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.4636e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.2467e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.7481e-05 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.902643 -269.4646 1 2.0000 -9.902558 -269.4623 2 2.0000 -9.891973 -269.1743 3 2.0000 -9.891922 -269.1729 4 2.0000 -9.888032 -269.0670 5 2.0000 -9.888018 -269.0667 6 2.0000 -9.885740 -269.0047 7 2.0000 -9.885524 -268.9988 8 2.0000 -9.884676 -268.9757 9 2.0000 -9.884074 -268.9593 10 2.0000 -0.777695 -21.1621 11 2.0000 -0.730984 -19.8911 12 2.0000 -0.694969 -18.9111 13 2.0000 -0.664636 -18.0857 14 2.0000 -0.640722 -17.4349 15 2.0000 -0.565775 -15.3955 16 2.0000 -0.543164 -14.7803 17 2.0000 -0.530719 -14.4416 18 2.0000 -0.457066 -12.4374 19 2.0000 -0.456741 -12.4286 20 2.0000 -0.440958 -11.9991 21 2.0000 -0.418454 -11.3867 22 2.0000 -0.409393 -11.1401 23 2.0000 -0.373028 -10.1506 24 2.0000 -0.371136 -10.0991 25 2.0000 -0.368091 -10.0163 26 2.0000 -0.342736 -9.3263 27 2.0000 -0.334850 -9.1117 28 2.0000 -0.327470 -8.9109 29 2.0000 -0.307788 -8.3753 30 2.0000 -0.303937 -8.2706 31 2.0000 -0.280376 -7.6294 32 2.0000 -0.271447 -7.3864 33 2.0000 -0.268118 -7.2958 34 2.0000 -0.217484 -5.9180 35 2.0000 -0.186626 -5.0784 36 0.0000 -0.068541 -1.8651 37 0.0000 -0.031051 -0.8449 38 0.0000 -0.015374 -0.4184 39 0.0000 0.003467 0.0943 40 0.0000 0.004195 0.1142 41 0.0000 0.006840 0.1861 42 0.0000 0.021495 0.5849 43 0.0000 0.027881 0.7587 44 0.0000 0.031835 0.8663 45 0.0000 0.038214 1.0398 46 0.0000 0.042491 1.1562 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.132351 1 C : -0.212808 2 C : 0.017699 3 C : -0.173434 4 C : -0.090081 5 C : -0.088318 6 C : -0.173233 7 C : 0.016211 8 C : -0.213343 9 C : -0.128303 10 H : 0.087117 11 H : 0.102927 12 H : 0.131711 13 H : 0.086034 14 H : 0.082768 15 H : 0.099351 16 H : 0.098895 17 H : 0.082013 18 H : 0.085211 19 H : 0.103699 20 H : 0.131615 21 H : 0.086623 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.181051 s : 3.181051 pz : 0.965770 p : 2.844966 px : 0.981776 py : 0.897420 dz2 : 0.006530 d : 0.097868 dxz : 0.006861 dyz : 0.020053 dx2y2 : 0.040586 dxy : 0.023837 f0 : 0.001089 f : 0.007989 f+1 : 0.000792 f-1 : 0.000734 f+2 : 0.000450 f-2 : 0.001080 f+3 : 0.001361 f-3 : 0.002483 g0 : 0.000016 g : 0.000478 g+1 : 0.000014 g-1 : 0.000044 g+2 : 0.000032 g-2 : 0.000028 g+3 : 0.000063 g-3 : 0.000020 g+4 : 0.000134 g-4 : 0.000127 1 C s : 3.261548 s : 3.261548 pz : 1.001079 p : 2.827225 px : 0.890049 py : 0.936097 dz2 : 0.033698 d : 0.116328 dxz : 0.021502 dyz : 0.011231 dx2y2 : 0.023991 dxy : 0.025906 f0 : 0.000944 f : 0.007259 f+1 : 0.001371 f-1 : 0.000506 f+2 : 0.000690 f-2 : 0.001136 f+3 : 0.001324 f-3 : 0.001288 g0 : 0.000061 g : 0.000448 g+1 : 0.000088 g-1 : 0.000025 g+2 : 0.000031 g-2 : 0.000043 g+3 : 0.000044 g-3 : 0.000021 g+4 : 0.000057 g-4 : 0.000078 2 C s : 3.133355 s : 3.133355 pz : 0.951710 p : 2.686581 px : 0.861129 py : 0.873742 dz2 : 0.034628 d : 0.152906 dxz : 0.027869 dyz : 0.025694 dx2y2 : 0.032782 dxy : 0.031933 f0 : 0.001065 f : 0.009019 f+1 : 0.001467 f-1 : 0.000758 f+2 : 0.000988 f-2 : 0.001366 f+3 : 0.001351 f-3 : 0.002024 g0 : 0.000046 g : 0.000439 g+1 : 0.000074 g-1 : 0.000032 g+2 : 0.000030 g-2 : 0.000049 g+3 : 0.000044 g-3 : 0.000033 g+4 : 0.000066 g-4 : 0.000064 3 C s : 3.212071 s : 3.212071 pz : 0.965550 p : 2.856740 px : 0.904088 py : 0.987102 dz2 : 0.010825 d : 0.096134 dxz : 0.023358 dyz : 0.006834 dx2y2 : 0.028075 dxy : 0.027042 f0 : 0.000854 f : 0.008015 f+1 : 0.001115 f-1 : 0.000802 f+2 : 0.000727 f-2 : 0.000901 f+3 : 0.001655 f-3 : 0.001961 g0 : 0.000030 g : 0.000473 g+1 : 0.000028 g-1 : 0.000009 g+2 : 0.000044 g-2 : 0.000031 g+3 : 0.000057 g-3 : 0.000035 g+4 : 0.000107 g-4 : 0.000132 4 C s : 3.172436 s : 3.172436 pz : 0.960128 p : 2.810830 px : 0.928273 py : 0.922429 dz2 : 0.006771 d : 0.098127 dxz : 0.015345 dyz : 0.017101 dx2y2 : 0.020407 dxy : 0.038503 f0 : 0.001116 f : 0.008191 f+1 : 0.000952 f-1 : 0.000638 f+2 : 0.001069 f-2 : 0.000604 f+3 : 0.001520 f-3 : 0.002292 g0 : 0.000019 g : 0.000497 g+1 : 0.000027 g-1 : 0.000027 g+2 : 0.000044 g-2 : 0.000022 g+3 : 0.000073 g-3 : 0.000031 g+4 : 0.000133 g-4 : 0.000121 5 C s : 3.171515 s : 3.171515 pz : 0.960033 p : 2.810278 px : 0.969577 py : 0.880668 dz2 : 0.007053 d : 0.097841 dxz : 0.007697 dyz : 0.024436 dx2y2 : 0.038073 dxy : 0.020582 f0 : 0.001082 f : 0.008186 f+1 : 0.000740 f-1 : 0.000905 f+2 : 0.000635 f-2 : 0.001035 f+3 : 0.001410 f-3 : 0.002379 g0 : 0.000020 g : 0.000497 g+1 : 0.000020 g-1 : 0.000032 g+2 : 0.000022 g-2 : 0.000047 g+3 : 0.000081 g-3 : 0.000023 g+4 : 0.000129 g-4 : 0.000124 6 C s : 3.211239 s : 3.211239 pz : 0.965247 p : 2.857162 px : 0.909881 py : 0.982034 dz2 : 0.011072 d : 0.096347 dxz : 0.019900 dyz : 0.010245 dx2y2 : 0.028360 dxy : 0.026769 f0 : 0.000831 f : 0.008013 f+1 : 0.001070 f-1 : 0.000888 f+2 : 0.000909 f-2 : 0.000704 f+3 : 0.001230 f-3 : 0.002381 g0 : 0.000031 g : 0.000473 g+1 : 0.000021 g-1 : 0.000014 g+2 : 0.000030 g-2 : 0.000046 g+3 : 0.000071 g-3 : 0.000021 g+4 : 0.000106 g-4 : 0.000132 7 C s : 3.135462 s : 3.135462 pz : 0.957034 p : 2.686745 px : 0.835703 py : 0.894008 dz2 : 0.035850 d : 0.152127 dxz : 0.023172 dyz : 0.028149 dx2y2 : 0.031780 dxy : 0.033176 f0 : 0.001097 f : 0.009016 f+1 : 0.000998 f-1 : 0.001169 f+2 : 0.001356 f-2 : 0.000966 f+3 : 0.001295 f-3 : 0.002135 g0 : 0.000051 g : 0.000440 g+1 : 0.000040 g-1 : 0.000067 g+2 : 0.000045 g-2 : 0.000028 g+3 : 0.000049 g-3 : 0.000025 g+4 : 0.000067 g-4 : 0.000066 8 C s : 3.260798 s : 3.260798 pz : 1.004113 p : 2.828463 px : 0.890871 py : 0.933478 dz2 : 0.033280 d : 0.116378 dxz : 0.023467 dyz : 0.009697 dx2y2 : 0.027114 dxy : 0.022821 f0 : 0.000988 f : 0.007256 f+1 : 0.000962 f-1 : 0.000823 f+2 : 0.001118 f-2 : 0.000710 f+3 : 0.001103 f-3 : 0.001552 g0 : 0.000062 g : 0.000448 g+1 : 0.000065 g-1 : 0.000051 g+2 : 0.000040 g-2 : 0.000028 g+3 : 0.000041 g-3 : 0.000026 g+4 : 0.000059 g-4 : 0.000076 9 C s : 3.178843 s : 3.178843 pz : 0.966155 p : 2.843598 px : 0.916414 py : 0.961028 dz2 : 0.006101 d : 0.097415 dxz : 0.015254 dyz : 0.012025 dx2y2 : 0.023256 dxy : 0.040779 f0 : 0.001107 f : 0.007971 f+1 : 0.000805 f-1 : 0.000684 f+2 : 0.001130 f-2 : 0.000400 f+3 : 0.001485 f-3 : 0.002360 g0 : 0.000015 g : 0.000477 g+1 : 0.000024 g-1 : 0.000036 g+2 : 0.000028 g-2 : 0.000031 g+3 : 0.000069 g-3 : 0.000014 g+4 : 0.000138 g-4 : 0.000123 10 H s : 0.864862 s : 0.864862 pz : 0.018764 p : 0.044218 px : 0.014365 py : 0.011089 dz2 : 0.000265 d : 0.003775 dxz : 0.001324 dyz : 0.000136 dx2y2 : 0.000661 dxy : 0.001388 f0 : 0.000006 f : 0.000029 f+1 : 0.000002 f-1 : 0.000001 f+2 : 0.000007 f-2 : 0.000003 f+3 : 0.000004 f-3 : 0.000007 11 H s : 0.855191 s : 0.855191 pz : 0.014158 p : 0.037783 px : 0.013075 py : 0.010550 dz2 : 0.000314 d : 0.004062 dxz : 0.000458 dyz : 0.001220 dx2y2 : 0.001146 dxy : 0.000925 f0 : 0.000005 f : 0.000038 f+1 : 0.000002 f-1 : 0.000004 f+2 : 0.000003 f-2 : 0.000007 f+3 : 0.000003 f-3 : 0.000013 12 H s : 0.821514 s : 0.821514 pz : 0.012524 p : 0.042577 px : 0.014387 py : 0.015666 dz2 : 0.000803 d : 0.004160 dxz : 0.001332 dyz : 0.001445 dx2y2 : 0.000157 dxy : 0.000424 f0 : 0.000008 f : 0.000037 f+1 : 0.000009 f-1 : 0.000011 f+2 : 0.000002 f-2 : 0.000006 f+3 : 0.000000 f-3 : 0.000000 13 H s : 0.856553 s : 0.856553 pz : 0.017845 p : 0.052752 px : 0.018103 py : 0.016804 dz2 : 0.000991 d : 0.004620 dxz : 0.001426 dyz : 0.001396 dx2y2 : 0.000321 dxy : 0.000486 f0 : 0.000011 f : 0.000041 f+1 : 0.000009 f-1 : 0.000008 f+2 : 0.000005 f-2 : 0.000006 f+3 : 0.000001 f-3 : 0.000000 14 H s : 0.868570 s : 0.868570 pz : 0.017882 p : 0.044849 px : 0.012414 py : 0.014553 dz2 : 0.000222 d : 0.003785 dxz : 0.000305 dyz : 0.001217 dx2y2 : 0.000945 dxy : 0.001096 f0 : 0.000006 f : 0.000029 f+1 : 0.000001 f-1 : 0.000000 f+2 : 0.000004 f-2 : 0.000006 f+3 : 0.000003 f-3 : 0.000008 15 H s : 0.853517 s : 0.853517 pz : 0.018022 p : 0.043382 px : 0.012251 py : 0.013109 dz2 : 0.000421 d : 0.003723 dxz : 0.000643 dyz : 0.000707 dx2y2 : 0.001414 dxy : 0.000539 f0 : 0.000003 f : 0.000027 f+1 : 0.000003 f-1 : 0.000003 f+2 : 0.000002 f-2 : 0.000006 f+3 : 0.000003 f-3 : 0.000007 16 H s : 0.853903 s : 0.853903 pz : 0.017991 p : 0.043448 px : 0.013995 py : 0.011462 dz2 : 0.000403 d : 0.003728 dxz : 0.001250 dyz : 0.000112 dx2y2 : 0.000571 dxy : 0.001393 f0 : 0.000003 f : 0.000027 f+1 : 0.000006 f-1 : 0.000001 f+2 : 0.000006 f-2 : 0.000002 f+3 : 0.000002 f-3 : 0.000008 17 H s : 0.869137 s : 0.869137 pz : 0.017895 p : 0.045024 px : 0.012663 py : 0.014466 dz2 : 0.000227 d : 0.003798 dxz : 0.000194 dyz : 0.001326 dx2y2 : 0.001029 dxy : 0.001021 f0 : 0.000006 f : 0.000029 f+1 : 0.000001 f-1 : 0.000001 f+2 : 0.000006 f-2 : 0.000004 f+3 : 0.000003 f-3 : 0.000009 18 H s : 0.857262 s : 0.857262 pz : 0.017966 p : 0.052870 px : 0.018134 py : 0.016771 dz2 : 0.000916 d : 0.004616 dxz : 0.001630 dyz : 0.001344 dx2y2 : 0.000470 dxy : 0.000257 f0 : 0.000011 f : 0.000041 f+1 : 0.000012 f-1 : 0.000008 f+2 : 0.000006 f-2 : 0.000004 f+3 : 0.000000 f-3 : 0.000001 19 H s : 0.854537 s : 0.854537 pz : 0.014017 p : 0.037678 px : 0.013691 py : 0.009969 dz2 : 0.000393 d : 0.004049 dxz : 0.000162 dyz : 0.001438 dx2y2 : 0.000831 dxy : 0.001224 f0 : 0.000004 f : 0.000038 f+1 : 0.000001 f-1 : 0.000006 f+2 : 0.000007 f-2 : 0.000002 f+3 : 0.000007 f-3 : 0.000010 20 H s : 0.821670 s : 0.821670 pz : 0.012484 p : 0.042512 px : 0.014366 py : 0.015662 dz2 : 0.000775 d : 0.004166 dxz : 0.001294 dyz : 0.001547 dx2y2 : 0.000412 dxy : 0.000138 f0 : 0.000008 f : 0.000037 f+1 : 0.000009 f-1 : 0.000013 f+2 : 0.000006 f-2 : 0.000002 f+3 : 0.000000 f-3 : 0.000000 21 H s : 0.865299 s : 0.865299 pz : 0.018723 p : 0.044270 px : 0.012910 py : 0.012638 dz2 : 0.000289 d : 0.003779 dxz : 0.000427 dyz : 0.001016 dx2y2 : 0.001432 dxy : 0.000615 f0 : 0.000005 f : 0.000029 f+1 : 0.000001 f-1 : 0.000002 f+2 : 0.000002 f-2 : 0.000007 f+3 : 0.000002 f-3 : 0.000009 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.103882 1 C : 0.134771 2 C : 0.014567 3 C : 0.115360 4 C : 0.073471 5 C : 0.073450 6 C : 0.115329 7 C : 0.014816 8 C : 0.134769 9 C : 0.103924 10 H : -0.094196 11 H : -0.062664 12 H : -0.055668 13 H : -0.057166 14 H : -0.083739 15 H : -0.088636 16 H : -0.088654 17 H : -0.083695 18 H : -0.057192 19 H : -0.062728 20 H : -0.055786 21 H : -0.094213 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.605172 s : 2.605172 pz : 0.784709 p : 2.723687 px : 0.947487 py : 0.991490 dz2 : 0.042949 d : 0.515014 dxz : 0.031248 dyz : 0.095307 dx2y2 : 0.191566 dxy : 0.153944 f0 : 0.002683 f : 0.049788 f+1 : 0.003580 f-1 : 0.003975 f+2 : 0.003885 f-2 : 0.008142 f+3 : 0.009913 f-3 : 0.017611 g0 : 0.000118 g : 0.002458 g+1 : 0.000148 g-1 : 0.000428 g+2 : 0.000291 g-2 : 0.000367 g+3 : 0.000116 g-3 : 0.000059 g+4 : 0.000571 g-4 : 0.000359 1 C s : 2.537525 s : 2.537525 pz : 0.905378 p : 2.724730 px : 0.895093 py : 0.924259 dz2 : 0.139388 d : 0.548255 dxz : 0.102620 dyz : 0.051907 dx2y2 : 0.118298 dxy : 0.136042 f0 : 0.006530 f : 0.053274 f+1 : 0.008731 f-1 : 0.004472 f+2 : 0.006842 f-2 : 0.008350 f+3 : 0.009328 f-3 : 0.009021 g0 : 0.000075 g : 0.001445 g+1 : 0.000219 g-1 : 0.000100 g+2 : 0.000157 g-2 : 0.000113 g+3 : 0.000171 g-3 : 0.000178 g+4 : 0.000108 g-4 : 0.000324 2 C s : 2.543356 s : 2.543356 pz : 0.918277 p : 2.711357 px : 0.891279 py : 0.901801 dz2 : 0.136519 d : 0.662024 dxz : 0.116348 dyz : 0.098498 dx2y2 : 0.149382 dxy : 0.161278 f0 : 0.007656 f : 0.066760 f+1 : 0.009574 f-1 : 0.006784 f+2 : 0.008799 f-2 : 0.009587 f+3 : 0.010434 f-3 : 0.013926 g0 : 0.000105 g : 0.001937 g+1 : 0.000229 g-1 : 0.000170 g+2 : 0.000138 g-2 : 0.000195 g+3 : 0.000214 g-3 : 0.000257 g+4 : 0.000310 g-4 : 0.000319 3 C s : 2.601254 s : 2.601254 pz : 0.783253 p : 2.708752 px : 0.993148 py : 0.932350 dz2 : 0.055382 d : 0.524220 dxz : 0.105375 dyz : 0.034085 dx2y2 : 0.157181 dxy : 0.172197 f0 : 0.002584 f : 0.047930 f+1 : 0.004694 f-1 : 0.003850 f+2 : 0.005562 f-2 : 0.005971 f+3 : 0.010753 f-3 : 0.014515 g0 : 0.000269 g : 0.002484 g+1 : 0.000282 g-1 : 0.000138 g+2 : 0.000292 g-2 : 0.000306 g+3 : 0.000180 g-3 : 0.000199 g+4 : 0.000288 g-4 : 0.000529 4 C s : 2.604547 s : 2.604547 pz : 0.805919 p : 2.748744 px : 0.996584 py : 0.946240 dz2 : 0.040404 d : 0.520774 dxz : 0.067587 dyz : 0.071978 dx2y2 : 0.138677 dxy : 0.202128 f0 : 0.003375 f : 0.049937 f+1 : 0.003828 f-1 : 0.002926 f+2 : 0.008883 f-2 : 0.003803 f+3 : 0.010569 f-3 : 0.016554 g0 : 0.000201 g : 0.002527 g+1 : 0.000273 g-1 : 0.000269 g+2 : 0.000328 g-2 : 0.000203 g+3 : 0.000218 g-3 : 0.000133 g+4 : 0.000541 g-4 : 0.000361 5 C s : 2.604533 s : 2.604533 pz : 0.806754 p : 2.748748 px : 0.956288 py : 0.985706 dz2 : 0.041523 d : 0.520803 dxz : 0.033037 dyz : 0.106142 dx2y2 : 0.201274 dxy : 0.138828 f0 : 0.003329 f : 0.049938 f+1 : 0.002399 f-1 : 0.004409 f+2 : 0.004182 f-2 : 0.008640 f+3 : 0.009729 f-3 : 0.017251 g0 : 0.000218 g : 0.002527 g+1 : 0.000169 g-1 : 0.000354 g+2 : 0.000200 g-2 : 0.000326 g+3 : 0.000211 g-3 : 0.000161 g+4 : 0.000486 g-4 : 0.000401 6 C s : 2.601231 s : 2.601231 pz : 0.784421 p : 2.708729 px : 0.937716 py : 0.986592 dz2 : 0.055968 d : 0.524291 dxz : 0.097071 dyz : 0.042294 dx2y2 : 0.176889 dxy : 0.152068 f0 : 0.002600 f : 0.047936 f+1 : 0.004712 f-1 : 0.003775 f+2 : 0.006030 f-2 : 0.005646 f+3 : 0.008985 f-3 : 0.016189 g0 : 0.000288 g : 0.002484 g+1 : 0.000192 g-1 : 0.000211 g+2 : 0.000295 g-2 : 0.000295 g+3 : 0.000216 g-3 : 0.000181 g+4 : 0.000257 g-4 : 0.000549 7 C s : 2.543374 s : 2.543374 pz : 0.919242 p : 2.711331 px : 0.908201 py : 0.883887 dz2 : 0.139833 d : 0.661793 dxz : 0.097587 dyz : 0.110721 dx2y2 : 0.163512 dxy : 0.150138 f0 : 0.007811 f : 0.066750 f+1 : 0.007525 f-1 : 0.008349 f+2 : 0.009573 f-2 : 0.008816 f+3 : 0.010215 f-3 : 0.014460 g0 : 0.000107 g : 0.001937 g+1 : 0.000156 g-1 : 0.000236 g+2 : 0.000179 g-2 : 0.000153 g+3 : 0.000269 g-3 : 0.000198 g+4 : 0.000310 g-4 : 0.000329 8 C s : 2.537532 s : 2.537532 pz : 0.907021 p : 2.724838 px : 0.907179 py : 0.910638 dz2 : 0.137965 d : 0.548156 dxz : 0.105565 dyz : 0.048698 dx2y2 : 0.140519 dxy : 0.115409 f0 : 0.006713 f : 0.053260 f+1 : 0.007336 f-1 : 0.005343 f+2 : 0.008283 f-2 : 0.006940 f+3 : 0.007751 f-3 : 0.010893 g0 : 0.000073 g : 0.001444 g+1 : 0.000224 g-1 : 0.000096 g+2 : 0.000097 g-2 : 0.000164 g+3 : 0.000169 g-3 : 0.000177 g+4 : 0.000133 g-4 : 0.000311 9 C s : 2.605168 s : 2.605168 pz : 0.785230 p : 2.723774 px : 0.928961 py : 1.009583 dz2 : 0.041182 d : 0.514900 dxz : 0.079259 dyz : 0.049084 dx2y2 : 0.149991 dxy : 0.195384 f0 : 0.002792 f : 0.049776 f+1 : 0.004036 f-1 : 0.003326 f+2 : 0.008734 f-2 : 0.003337 f+3 : 0.010303 f-3 : 0.017249 g0 : 0.000109 g : 0.002457 g+1 : 0.000225 g-1 : 0.000364 g+2 : 0.000368 g-2 : 0.000285 g+3 : 0.000134 g-3 : 0.000039 g+4 : 0.000605 g-4 : 0.000328 10 H s : 0.802680 s : 0.802680 pz : 0.068525 p : 0.231207 px : 0.109459 py : 0.053223 dz2 : 0.004679 d : 0.058680 dxz : 0.018168 dyz : 0.001210 dx2y2 : 0.014240 dxy : 0.020382 f0 : 0.000194 f : 0.001630 f+1 : 0.000173 f-1 : 0.000038 f+2 : 0.000285 f-2 : 0.000085 f+3 : 0.000368 f-3 : 0.000487 11 H s : 0.771869 s : 0.771869 pz : 0.063857 p : 0.227432 px : 0.064676 py : 0.098898 dz2 : 0.005976 d : 0.061701 dxz : 0.005240 dyz : 0.016123 dx2y2 : 0.017717 dxy : 0.016645 f0 : 0.000181 f : 0.001663 f+1 : 0.000076 f-1 : 0.000217 f+2 : 0.000113 f-2 : 0.000252 f+3 : 0.000290 f-3 : 0.000535 12 H s : 0.756378 s : 0.756378 pz : 0.108245 p : 0.235220 px : 0.066835 py : 0.060141 dz2 : 0.018970 d : 0.062427 dxz : 0.019071 dyz : 0.019080 dx2y2 : 0.001554 dxy : 0.003752 f0 : 0.000523 f : 0.001643 f+1 : 0.000422 f-1 : 0.000417 f+2 : 0.000084 f-2 : 0.000183 f+3 : 0.000004 f-3 : 0.000011 13 H s : 0.755340 s : 0.755340 pz : 0.107772 p : 0.235080 px : 0.067378 py : 0.059931 dz2 : 0.019774 d : 0.065036 dxz : 0.019809 dyz : 0.017986 dx2y2 : 0.003211 dxy : 0.004256 f0 : 0.000524 f : 0.001709 f+1 : 0.000413 f-1 : 0.000357 f+2 : 0.000176 f-2 : 0.000208 f+3 : 0.000019 f-3 : 0.000012 14 H s : 0.791950 s : 0.791950 pz : 0.065679 p : 0.230759 px : 0.059357 py : 0.105723 dz2 : 0.004433 d : 0.059389 dxz : 0.003042 dyz : 0.016460 dx2y2 : 0.017359 dxy : 0.018095 f0 : 0.000210 f : 0.001640 f+1 : 0.000051 f-1 : 0.000140 f+2 : 0.000182 f-2 : 0.000183 f+3 : 0.000340 f-3 : 0.000534 15 H s : 0.798408 s : 0.798408 pz : 0.069092 p : 0.229608 px : 0.074015 py : 0.086502 dz2 : 0.006209 d : 0.058985 dxz : 0.008439 dyz : 0.010663 dx2y2 : 0.020463 dxy : 0.013211 f0 : 0.000138 f : 0.001636 f+1 : 0.000130 f-1 : 0.000174 f+2 : 0.000092 f-2 : 0.000304 f+3 : 0.000324 f-3 : 0.000474 16 H s : 0.798396 s : 0.798396 pz : 0.068622 p : 0.229631 px : 0.108482 py : 0.052528 dz2 : 0.006013 d : 0.058992 dxz : 0.017753 dyz : 0.001357 dx2y2 : 0.013584 dxy : 0.020286 f0 : 0.000144 f : 0.001636 f+1 : 0.000267 f-1 : 0.000027 f+2 : 0.000301 f-2 : 0.000088 f+3 : 0.000313 f-3 : 0.000495 17 H s : 0.791911 s : 0.791911 pz : 0.065527 p : 0.230755 px : 0.060299 py : 0.104929 dz2 : 0.004460 d : 0.059390 dxz : 0.002428 dyz : 0.017021 dx2y2 : 0.017531 dxy : 0.017950 f0 : 0.000209 f : 0.001640 f+1 : 0.000057 f-1 : 0.000136 f+2 : 0.000205 f-2 : 0.000157 f+3 : 0.000338 f-3 : 0.000538 18 H s : 0.755381 s : 0.755381 pz : 0.109187 p : 0.235082 px : 0.061446 py : 0.064449 dz2 : 0.019652 d : 0.065021 dxz : 0.020203 dyz : 0.018757 dx2y2 : 0.003916 dxy : 0.002492 f0 : 0.000526 f : 0.001709 f+1 : 0.000433 f-1 : 0.000392 f+2 : 0.000196 f-2 : 0.000139 f+3 : 0.000007 f-3 : 0.000016 19 H s : 0.771837 s : 0.771837 pz : 0.064829 p : 0.227506 px : 0.060262 py : 0.102415 dz2 : 0.006832 d : 0.061722 dxz : 0.001832 dyz : 0.019037 dx2y2 : 0.015890 dxy : 0.018132 f0 : 0.000158 f : 0.001663 f+1 : 0.000051 f-1 : 0.000285 f+2 : 0.000262 f-2 : 0.000102 f+3 : 0.000350 f-3 : 0.000457 20 H s : 0.756401 s : 0.756401 pz : 0.108964 p : 0.235309 px : 0.063244 py : 0.063101 dz2 : 0.018712 d : 0.062434 dxz : 0.018999 dyz : 0.019856 dx2y2 : 0.003578 dxy : 0.001288 f0 : 0.000510 f : 0.001642 f+1 : 0.000423 f-1 : 0.000450 f+2 : 0.000173 f-2 : 0.000073 f+3 : 0.000007 f-3 : 0.000005 21 H s : 0.802687 s : 0.802687 pz : 0.068916 p : 0.231213 px : 0.073815 py : 0.088482 dz2 : 0.004885 d : 0.058683 dxz : 0.006481 dyz : 0.012866 dx2y2 : 0.020653 dxy : 0.013798 f0 : 0.000185 f : 0.001630 f+1 : 0.000088 f-1 : 0.000137 f+2 : 0.000074 f-2 : 0.000300 f+3 : 0.000308 f-3 : 0.000539 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 6.1324 6.0000 -0.1324 3.9402 3.9402 0.0000 1 C 6.2128 6.0000 -0.2128 3.8757 3.8757 -0.0000 2 C 5.9823 6.0000 0.0177 3.8252 3.8252 -0.0000 3 C 6.1734 6.0000 -0.1734 3.9397 3.9397 -0.0000 4 C 6.0901 6.0000 -0.0901 3.9384 3.9384 0.0000 5 C 6.0883 6.0000 -0.0883 3.9381 3.9381 0.0000 6 C 6.1732 6.0000 -0.1732 3.9402 3.9402 -0.0000 7 C 5.9838 6.0000 0.0162 3.8278 3.8278 -0.0000 8 C 6.2133 6.0000 -0.2133 3.8763 3.8763 -0.0000 9 C 6.1283 6.0000 -0.1283 3.9386 3.9386 -0.0000 10 H 0.9129 1.0000 0.0871 1.0343 1.0343 0.0000 11 H 0.8971 1.0000 0.1029 1.0019 1.0019 -0.0000 12 H 0.8683 1.0000 0.1317 1.0131 1.0131 -0.0000 13 H 0.9140 1.0000 0.0860 1.0664 1.0664 -0.0000 14 H 0.9172 1.0000 0.0828 1.0424 1.0424 0.0000 15 H 0.9006 1.0000 0.0994 1.0226 1.0226 -0.0000 16 H 0.9011 1.0000 0.0989 1.0228 1.0228 -0.0000 17 H 0.9180 1.0000 0.0820 1.0429 1.0429 -0.0000 18 H 0.9148 1.0000 0.0852 1.0669 1.0669 0.0000 19 H 0.8963 1.0000 0.1037 1.0014 1.0014 -0.0000 20 H 0.8684 1.0000 0.1316 1.0129 1.0129 -0.0000 21 H 0.9134 1.0000 0.0866 1.0345 1.0345 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.0192 B( 0-C , 9-C ) : 1.8311 B( 0-C , 10-H ) : 0.9884 B( 1-C , 2-C ) : 0.8743 B( 1-C , 11-H ) : 0.9734 B( 1-C , 12-H ) : 0.9515 B( 2-C , 3-C ) : 0.9638 B( 2-C , 7-C ) : 0.9298 B( 2-C , 13-H ) : 0.9801 B( 3-C , 4-C ) : 1.7847 B( 3-C , 14-H ) : 0.9974 B( 4-C , 5-C ) : 1.1052 B( 4-C , 15-H ) : 0.9870 B( 5-C , 6-C ) : 1.7843 B( 5-C , 16-H ) : 0.9873 B( 6-C , 7-C ) : 0.9647 B( 6-C , 17-H ) : 0.9978 B( 7-C , 8-C ) : 0.8744 B( 7-C , 18-H ) : 0.9799 B( 8-C , 9-C ) : 1.0194 B( 8-C , 19-H ) : 0.9731 B( 8-C , 20-H ) : 0.9517 B( 9-C , 21-H ) : 0.9884 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 43 sec Total time .... 103.528 sec Sum of individual times .... 97.863 sec ( 94.5%) SCF preparation .... 1.358 sec ( 1.3%) Fock matrix formation .... 86.479 sec ( 83.5%) Startup .... 0.307 sec ( 0.4% of F) Split-RI-J .... 69.095 sec ( 79.9% of F) XC integration .... 21.519 sec ( 24.9% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 2.168 sec ( 10.1% of XC) Density eval. .... 7.213 sec ( 33.5% of XC) XC-Functional eval. .... 0.065 sec ( 0.3% of XC) XC-Potential eval. .... 10.678 sec ( 49.6% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.917 sec ( 0.9%) Total Energy calculation .... 0.376 sec ( 0.4%) Population analysis .... 0.370 sec ( 0.4%) Orbital Transformation .... 1.107 sec ( 1.1%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 4.483 sec ( 4.3%) SOSCF solution .... 2.773 sec ( 2.7%) Finished LeanSCF after 103.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 196.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 22 Number of basis functions ... 1366 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 ( 12 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... YES ( 12 nuclei) Geometric perturbations ... NO ( 22 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1538, 0.0624, -0.0499) 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 ( 5.4 sec) Calculating integrals ... SD/FC/EFG integrals done ( 6.1 sec) Property integrals calculated in 11.8 sec Maximum memory used throughout the entire PROPINT-calculation: 200.6 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -387.874471864320 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 22 Number of basis functions ... 1366 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 ... 0.153847 0.062425 -0.049878 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 66 perturbations) Nucleus-orbit perturbations ... YES ( 30 perturbations) Spin-dipole/Fermi contact perturbations ... YES ( 70 perturbations) Total number of real perturbations ... 0 Total number of imaginary perturbations ... 30 Total number of triplet perturbations ... 70 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 ... 1366 Dimension of the CPSCF-problem ... 47880 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 30 Perturbation type ... IMAGINARY ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 3.4920e-17 ( 2.3 sec 30/ 30 done) CP-SCF equations solved in 2.3 sec Response densities calculated in 1.8 sec ************************* * TRIPLET PERTURBATIONS * ************************* ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 1366 Dimension of the CPSCF-problem ... 47880 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 70 Perturbation type ... TRIPLET ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 7.2369e-01 ( 34.0 sec 0/ 70 done) ITERATION 1: ||err||_max = 1.0693e-01 ( 24.4 sec 0/ 70 done) ITERATION 2: ||err||_max = 3.3206e-02 ( 24.3 sec 0/ 70 done) ITERATION 3: ||err||_max = 5.2117e-03 ( 23.9 sec 0/ 70 done) ITERATION 4: ||err||_max = 8.5229e-04 ( 23.9 sec 44/ 70 done) ITERATION 5: ||err||_max = 1.3868e-04 ( 8.9 sec 68/ 70 done) ITERATION 6: ||err||_max = 2.0731e-05 ( 0.8 sec 70/ 70 done) CP-SCF equations solved in 140.2 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 2167.7 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 22 Number of basis functions ... 1366 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 ... 0.153847 0.062425 -0.049878 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 ( 12 nuclei, 54 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 : -387.8744718643203555 Eh Basis : AO X Y Z Electronic contribution: 1.714422048 0.697698714 -0.650170717 Nuclear contribution : -1.834283266 -0.744270176 0.594678322 ----------------------------------------- Total Dipole Moment : -0.119861218 -0.046571462 -0.055492394 ----------------------------------------- Magnitude (a.u.) : 0.140053628 Magnitude (Debye) : 0.355988030 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.087891 0.038970 0.028909 Rotational constants in MHz : 2634.894392 1168.296815 866.674158 Dipole components along the rotational axes: x,y,z [a.u.] : -0.125760 0.000318 -0.061638 x,y,z [Debye]: -0.319657 0.000807 -0.156672 Dipole moment calculation done in 0.1 sec ----------------------------------------------------------------------- NMR SPIN-SPIN COUPLING CONSTANTS ================================ Number of nuclear pairs to calculate something: 54 ---- Number of nuclear pairs to calculate DSO terms: 54 Number of nuclear pairs to calculate PSO terms: 54 Number of nuclear pairs to calculate FC terms: 54 Number of nuclear pairs to calculate SD terms: 54 Number of nuclear pairs to calculate SD/FC terms: 54 ----------------------------------------------------------------------- Performing DSO num. integration ... done ( 0.4 sec) Processing PSO nuclear pairs ... done ( 1.9 sec) Processing SD/FC nuclear pairs ... done ( 3.7 sec) ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4793 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.3737 -0.2311 0.1156 6.9490 1.2872 0.8083 0.0055 -0.1431 -0.7139 Paramagnetic contribution to J (Hz): 0.4875 0.9046 -0.0767 -6.2704 -0.9318 -0.7188 0.0704 0.2218 0.2737 Fermi-contact contribution to J (Hz): 7.9929 0.0000 0.0000 0.0000 7.9929 0.0000 0.0000 0.0000 7.9929 Spin-dipolar contribution to J (Hz): 0.2485 -0.0678 0.0500 0.0614 0.2829 -0.0027 0.0195 -0.0058 0.0385 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1928 0.2104 -0.0558 0.2104 -0.2398 -0.0142 -0.0558 -0.0142 0.0470 Total spin-spin coupling tensor J (Hz): 8.5480 0.8160 0.0332 0.9504 8.3914 0.0726 0.0396 0.0588 7.6383 Diagonalized JT*J matrix: J[10,11](DSO) -2.642 -0.895 3.736 iso= 0.067 J[10,11](PSO) 2.201 0.462 -2.834 iso= -0.057 J[10,11](FC) 7.993 7.993 7.993 iso= 7.993 J[10,11](SD) 0.258 0.049 0.262 iso= 0.190 J[10,11](SD/FC) -0.237 0.035 0.202 iso= -0.000 --------------- --------------- --------------- --------------- J[10,11](Total) 7.574 7.645 9.359 iso= 8.193 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.9197 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.4529 0.2596 1.0025 2.3660 -3.5261 0.4421 5.4066 0.9302 -1.8317 Paramagnetic contribution to J (Hz): -0.1267 -0.0572 -0.7298 -2.0493 3.3469 -0.2466 -5.0728 -0.7782 1.6632 Fermi-contact contribution to J (Hz): 3.6417 0.0000 0.0000 0.0000 3.6417 0.0000 0.0000 0.0000 3.6417 Spin-dipolar contribution to J (Hz): -0.0593 -0.0464 -0.0763 0.0698 -0.0712 -0.0018 -0.0059 0.0196 -0.0238 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.3329 -0.5622 -0.0989 -0.5622 -0.5641 -0.2339 -0.0989 -0.2339 0.2313 Total spin-spin coupling tensor J (Hz): 4.2415 -0.4063 0.0974 -0.1757 2.8272 -0.0401 0.2290 -0.0623 3.6807 Diagonalized JT*J matrix: J[10,12](DSO) -2.769 -3.165 1.029 iso= -1.635 J[10,12](PSO) 2.726 2.891 -0.734 iso= 1.628 J[10,12](FC) 3.642 3.642 3.642 iso= 3.642 J[10,12](SD) -0.066 -0.006 -0.082 iso= -0.051 J[10,12](SD/FC) -0.763 0.276 0.487 iso= 0.000 --------------- --------------- --------------- --------------- J[10,12](Total) 2.770 3.637 4.342 iso= 3.583 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.4959 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.5738 -0.1528 0.0812 1.7680 -1.3021 -0.1382 -3.8200 -0.4726 -0.6201 Paramagnetic contribution to J (Hz): -0.4111 0.2110 -0.2299 -1.6395 1.1796 0.0582 3.6448 0.4112 0.5286 Fermi-contact contribution to J (Hz): -0.4276 0.0000 0.0000 0.0000 -0.4276 0.0000 0.0000 0.0000 -0.4276 Spin-dipolar contribution to J (Hz): -0.0137 -0.0446 0.0329 0.0283 -0.0555 -0.0263 0.0078 -0.0202 -0.0079 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0461 -0.0379 0.0019 -0.0379 0.1478 0.0848 0.0019 0.0848 -0.1017 Total spin-spin coupling tensor J (Hz): -0.3247 -0.0243 -0.1139 0.1190 -0.4578 -0.0215 -0.1655 0.0032 -0.6287 Diagonalized JT*J matrix: J[10,13](DSO) 1.943 -1.490 -1.802 iso= -0.449 J[10,13](PSO) -1.671 1.334 1.634 iso= 0.432 J[10,13](FC) -0.428 -0.428 -0.428 iso= -0.428 J[10,13](SD) -0.029 -0.055 0.008 iso= -0.026 J[10,13](SD/FC) -0.076 0.172 -0.096 iso= -0.000 --------------- --------------- --------------- --------------- J[10,13](Total) -0.261 -0.467 -0.683 iso= -0.470 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8750 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.1714 0.0134 0.1101 2.4583 -0.6660 0.0222 -0.0976 -0.0137 -1.1688 Paramagnetic contribution to J (Hz): 0.2433 0.0712 -0.1210 -2.3687 0.6815 -0.0324 0.0993 0.0134 1.1130 Fermi-contact contribution to J (Hz): 0.0813 0.0000 0.0000 0.0000 0.0813 0.0000 0.0000 0.0000 0.0813 Spin-dipolar contribution to J (Hz): 0.0112 -0.0149 0.0028 0.0217 0.0112 -0.0012 0.0033 -0.0005 0.0052 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0605 -0.0544 0.0035 -0.0544 0.0064 -0.0014 0.0035 -0.0014 0.0542 Total spin-spin coupling tensor J (Hz): 0.1038 0.0152 -0.0047 0.0570 0.1144 -0.0129 0.0085 -0.0023 0.0849 Diagonalized JT*J matrix: J[10,14](DSO) -1.592 -1.215 0.801 iso= -0.669 J[10,14](PSO) 1.544 1.164 -0.670 iso= 0.679 J[10,14](FC) 0.081 0.081 0.081 iso= 0.081 J[10,14](SD) 0.005 0.008 0.014 iso= 0.009 J[10,14](SD/FC) 0.033 0.049 -0.081 iso= 0.000 --------------- --------------- --------------- --------------- J[10,14](Total) 0.071 0.087 0.145 iso= 0.101 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2259 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.3070 -0.5137 0.0159 -1.2651 -1.7311 0.1433 -2.8399 0.5934 -1.3522 Paramagnetic contribution to J (Hz): -0.2355 0.4691 -0.0594 1.2029 1.6353 -0.1100 2.7476 -0.5733 1.2861 Fermi-contact contribution to J (Hz): 0.1953 0.0000 0.0000 0.0000 0.1953 0.0000 0.0000 0.0000 0.1953 Spin-dipolar contribution to J (Hz): -0.0145 0.0422 0.0023 -0.0370 0.0292 0.0279 -0.0158 0.0053 0.0092 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0340 0.0204 0.0323 0.0204 -0.0057 -0.0190 0.0323 -0.0190 0.0397 Total spin-spin coupling tensor J (Hz): 0.2182 0.0179 -0.0089 -0.0788 0.1230 0.0422 -0.0758 0.0063 0.1781 Diagonalized JT*J matrix: J[10,18](DSO) -1.914 -2.196 1.333 iso= -0.925 J[10,18](PSO) 1.805 2.103 -1.223 iso= 0.895 J[10,18](FC) 0.195 0.195 0.195 iso= 0.195 J[10,18](SD) 0.019 0.006 -0.001 iso= 0.008 J[10,18](SD/FC) 0.008 0.043 -0.052 iso= 0.000 --------------- --------------- --------------- --------------- J[10,18](Total) 0.114 0.152 0.253 iso= 0.173 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3052 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.7522 -1.0234 0.1836 -3.2474 -1.5065 -0.1725 -0.1315 0.1155 -2.7524 Paramagnetic contribution to J (Hz): 0.8155 0.8749 -0.1914 3.0937 1.4976 0.1670 0.1366 -0.1216 2.6656 Fermi-contact contribution to J (Hz): 1.0397 0.0000 0.0000 0.0000 1.0397 0.0000 0.0000 0.0000 1.0397 Spin-dipolar contribution to J (Hz): 0.0577 0.0007 0.0009 0.0343 0.0350 0.0129 0.0026 -0.0065 0.0103 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1665 0.1385 -0.0343 0.1385 -0.0800 -0.0141 -0.0343 -0.0141 0.2466 Total spin-spin coupling tensor J (Hz): 0.9943 -0.0094 -0.0412 0.0191 0.9859 -0.0067 -0.0265 -0.0267 1.2097 Diagonalized JT*J matrix: J[10,19](DSO) 0.105 -2.362 -2.753 iso= -1.670 J[10,19](PSO) 0.003 2.307 2.668 iso= 1.660 J[10,19](FC) 1.040 1.040 1.040 iso= 1.040 J[10,19](SD) 0.026 0.066 0.011 iso= 0.034 J[10,19](SD/FC) -0.190 -0.061 0.251 iso= -0.000 --------------- --------------- --------------- --------------- J[10,19](Total) 0.984 0.990 1.216 iso= 1.063 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8646 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.2150 -1.0013 0.4963 -1.4953 -2.5592 -0.1729 2.9934 -1.0620 -2.1071 Paramagnetic contribution to J (Hz): -0.1661 0.8991 -0.4767 1.3330 2.4717 0.1005 -2.9093 1.0216 1.9825 Fermi-contact contribution to J (Hz): -3.7346 0.0000 0.0000 0.0000 -3.7346 0.0000 0.0000 0.0000 -3.7346 Spin-dipolar contribution to J (Hz): 0.0090 0.0705 0.0204 -0.0667 0.0513 -0.0259 0.0056 0.0162 0.0068 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.7704 0.3430 -0.2003 0.3430 0.9577 0.1044 -0.2003 0.1044 -0.1873 Total spin-spin coupling tensor J (Hz): -4.4471 0.3113 -0.1604 0.1141 -2.8130 0.0061 -0.1107 0.0801 -4.0399 Diagonalized JT*J matrix: J[10,20](DSO) -2.867 -2.880 1.296 iso= -1.484 J[10,20](PSO) 2.744 2.740 -1.196 iso= 1.429 J[10,20](FC) -3.735 -3.735 -3.735 iso= -3.735 J[10,20](SD) 0.051 -0.000 0.017 iso= 0.022 J[10,20](SD/FC) 1.022 -0.125 -0.897 iso= -0.000 --------------- --------------- --------------- --------------- J[10,20](Total) -2.786 -3.999 -4.515 iso= -3.767 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5043 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.7684 1.0251 -0.0288 -6.1829 2.7828 -0.4232 -0.5653 0.4653 -1.5354 Paramagnetic contribution to J (Hz): 1.8786 -2.0096 -0.1124 5.7719 -2.1677 0.4545 0.4722 -0.5189 1.0716 Fermi-contact contribution to J (Hz): 9.8881 0.0000 0.0000 0.0000 9.8881 0.0000 0.0000 0.0000 9.8881 Spin-dipolar contribution to J (Hz): -0.0580 0.3847 0.0397 -0.4939 0.0581 -0.0442 -0.0255 0.0623 -0.1430 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1610 0.2625 0.0107 0.2625 -0.3995 -0.0157 0.0107 -0.0157 0.2386 Total spin-spin coupling tensor J (Hz): 9.1012 -0.3373 -0.0908 -0.6423 10.1617 -0.0286 -0.1080 -0.0071 9.5199 Diagonalized JT*J matrix: J[10,21](DSO) -3.809 -1.510 3.799 iso= -0.507 J[10,21](PSO) 2.628 1.064 -2.909 iso= 0.261 J[10,21](FC) 9.888 9.888 9.888 iso= 9.888 J[10,21](SD) -0.078 -0.145 0.080 iso= -0.048 J[10,21](SD/FC) 0.265 0.238 -0.504 iso= 0.000 --------------- --------------- --------------- --------------- J[10,21](Total) 8.894 9.535 10.354 iso= 9.594 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7767 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.4612 -4.7855 2.5413 -1.8573 -2.4816 -1.7655 7.0137 -11.3813 0.3331 Paramagnetic contribution to J (Hz): 2.0228 3.5418 -1.3860 0.8625 2.8507 0.9053 -5.6163 9.8859 0.6251 Fermi-contact contribution to J (Hz): -14.8821 0.0000 0.0000 0.0000 -14.8821 0.0000 0.0000 0.0000 -14.8821 Spin-dipolar contribution to J (Hz): -0.0608 -0.4719 0.0703 -0.1945 0.6487 0.6206 0.3855 -0.1943 0.6851 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 2.9203 1.9397 -1.2927 1.9397 -1.3547 -1.4237 -1.2927 -1.4237 -1.5655 Total spin-spin coupling tensor J (Hz): -12.4610 0.2242 -0.0672 0.7505 -15.2190 -1.6633 0.4902 -3.1134 -14.8043 Diagonalized JT*J matrix: J[11,12](DSO) -5.416 8.658 -7.852 iso= -1.537 J[11,12](PSO) 4.077 -5.890 7.312 iso= 1.833 J[11,12](FC) -14.882 -14.882 -14.882 iso= -14.882 J[11,12](SD) -0.280 0.667 0.886 iso= 0.424 J[11,12](SD/FC) 4.189 -1.269 -2.920 iso= 0.000 --------------- --------------- --------------- --------------- J[11,12](Total) -12.312 -12.716 -17.456 iso= -14.161 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4135 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.2714 -1.6683 -0.0027 -0.1514 -0.6548 0.0426 -5.0982 5.2956 2.1451 Paramagnetic contribution to J (Hz): 0.2882 1.3544 -0.5360 -0.1227 0.3889 0.2588 4.4777 -4.9310 -1.8338 Fermi-contact contribution to J (Hz): 5.1396 0.0000 0.0000 0.0000 5.1396 0.0000 0.0000 0.0000 5.1396 Spin-dipolar contribution to J (Hz): 0.1156 -0.0264 -0.1098 -0.1463 0.0852 -0.0659 -0.0223 0.0242 0.1849 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1422 -0.1965 -0.1525 -0.1965 0.0342 0.4147 -0.1525 0.4147 0.1080 Total spin-spin coupling tensor J (Hz): 5.1298 -0.5367 -0.8009 -0.6169 4.9930 0.6501 -0.7952 0.8035 5.7438 Diagonalized JT*J matrix: J[11,13](DSO) -1.437 -2.359 5.015 iso= 0.406 J[11,13](PSO) 1.009 1.947 -4.113 iso= -0.386 J[11,13](FC) 5.140 5.140 5.140 iso= 5.140 J[11,13](SD) 0.020 0.144 0.221 iso= 0.129 J[11,13](SD/FC) -0.251 -0.259 0.511 iso= -0.000 --------------- --------------- --------------- --------------- J[11,13](Total) 4.480 4.613 6.774 iso= 5.289 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5723 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.8552 -1.5743 0.0877 4.3798 0.0984 -0.5209 -0.2551 0.2676 1.5010 Paramagnetic contribution to J (Hz): -2.3521 1.9465 -0.2161 -3.9698 -0.2834 0.4470 0.1048 -0.3515 -1.8370 Fermi-contact contribution to J (Hz): -0.1913 0.0000 0.0000 0.0000 -0.1913 0.0000 0.0000 0.0000 -0.1913 Spin-dipolar contribution to J (Hz): 0.1060 0.1310 0.0104 -0.0957 0.0567 0.0040 -0.0263 -0.0384 -0.0182 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2754 0.3382 -0.0045 0.3382 -0.2227 -0.0388 -0.0045 -0.0388 -0.0528 Total spin-spin coupling tensor J (Hz): 0.6932 0.8414 -0.1225 0.6525 -0.5423 -0.1086 -0.1811 -0.1611 -0.5983 Diagonalized JT*J matrix: J[11,14](DSO) 1.460 0.378 2.617 iso= 1.485 J[11,14](PSO) -1.809 -0.528 -2.136 iso= -1.491 J[11,14](FC) -0.191 -0.191 -0.191 iso= -0.191 J[11,14](SD) -0.013 0.063 0.094 iso= 0.048 J[11,14](SD/FC) -0.053 -0.263 0.316 iso= -0.000 --------------- --------------- --------------- --------------- J[11,14](Total) -0.607 -0.541 0.700 iso= -0.149 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7367 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.8839 -1.0582 -0.0557 1.3989 -1.7818 -0.0600 0.4930 -0.0784 -1.2920 Paramagnetic contribution to J (Hz): -0.7537 1.0883 0.0668 -1.3589 1.7358 0.0658 -0.4920 0.0667 1.2255 Fermi-contact contribution to J (Hz): 0.0613 0.0000 0.0000 0.0000 0.0613 0.0000 0.0000 0.0000 0.0613 Spin-dipolar contribution to J (Hz): -0.0473 0.0357 -0.0036 0.0010 -0.0155 -0.0080 0.0031 -0.0192 -0.0080 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0149 -0.0021 0.0212 -0.0021 -0.0029 -0.0063 0.0212 -0.0063 0.0179 Total spin-spin coupling tensor J (Hz): 0.1293 0.0636 0.0287 0.0390 -0.0031 -0.0085 0.0252 -0.0373 0.0047 Diagonalized JT*J matrix: J[11,15](DSO) -1.295 -1.481 0.586 iso= -0.730 J[11,15](PSO) 1.233 1.438 -0.463 iso= 0.736 J[11,15](FC) 0.061 0.061 0.061 iso= 0.061 J[11,15](SD) -0.005 -0.036 -0.030 iso= -0.024 J[11,15](SD/FC) 0.013 -0.005 -0.008 iso= 0.000 --------------- --------------- --------------- --------------- J[11,15](Total) 0.007 -0.023 0.147 iso= 0.044 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1058 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.8548 -1.3386 -0.0652 -1.7087 -0.3673 0.4901 -1.8811 2.6219 -1.6301 Paramagnetic contribution to J (Hz): 1.8420 1.1759 -0.0343 1.5913 0.4255 -0.3858 1.8148 -2.5100 1.5764 Fermi-contact contribution to J (Hz): -0.3367 0.0000 0.0000 0.0000 -0.3367 0.0000 0.0000 0.0000 -0.3367 Spin-dipolar contribution to J (Hz): 0.0007 -0.0277 0.0142 0.0216 0.0044 -0.0237 0.0052 0.0122 -0.0034 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0238 0.1663 0.0843 0.1663 0.0391 -0.1359 0.0843 -0.1359 -0.0153 Total spin-spin coupling tensor J (Hz): -0.3725 -0.0241 -0.0010 0.0705 -0.2350 -0.0553 0.0231 -0.0119 -0.4091 Diagonalized JT*J matrix: J[11,18](DSO) -1.015 -2.502 -0.335 iso= -1.284 J[11,18](PSO) 1.024 2.426 0.394 iso= 1.281 J[11,18](FC) -0.337 -0.337 -0.337 iso= -0.337 J[11,18](SD) 0.005 0.007 -0.011 iso= 0.001 J[11,18](SD/FC) 0.096 0.036 -0.132 iso= -0.000 --------------- --------------- --------------- --------------- J[11,18](Total) -0.227 -0.370 -0.420 iso= -0.339 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9462 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.5977 -1.1063 0.0616 -1.5802 0.2768 0.0618 0.0123 0.1554 -2.7582 Paramagnetic contribution to J (Hz): 2.5473 1.0089 -0.0648 1.5220 -0.1606 -0.0453 -0.0063 -0.1596 2.6899 Fermi-contact contribution to J (Hz): -0.2527 0.0000 0.0000 0.0000 -0.2527 0.0000 0.0000 0.0000 -0.2527 Spin-dipolar contribution to J (Hz): -0.0074 0.0164 -0.0005 0.0002 -0.0252 0.0021 0.0015 -0.0038 0.0111 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0371 0.0886 0.0088 0.0886 -0.1540 -0.0043 0.0088 -0.0043 0.1168 Total spin-spin coupling tensor J (Hz): -0.2734 0.0077 0.0051 0.0307 -0.3156 0.0143 0.0162 -0.0123 -0.1931 Diagonalized JT*J matrix: J[11,19](DSO) -2.744 -3.140 0.805 iso= -1.693 J[11,19](PSO) 2.676 3.058 -0.658 iso= 1.692 J[11,19](FC) -0.253 -0.253 -0.253 iso= -0.253 J[11,19](SD) 0.011 -0.004 -0.028 iso= -0.007 J[11,19](SD/FC) 0.118 0.071 -0.189 iso= 0.000 --------------- --------------- --------------- --------------- J[11,19](Total) -0.192 -0.267 -0.323 iso= -0.261 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9777 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.7230 -1.7204 0.2543 -1.4149 0.1516 -0.2037 1.3486 -2.4905 -1.8915 Paramagnetic contribution to J (Hz): 1.6620 1.5711 -0.2114 1.2652 -0.0052 0.1079 -1.3061 2.3949 1.7742 Fermi-contact contribution to J (Hz): 0.2350 0.0000 0.0000 0.0000 0.2350 0.0000 0.0000 0.0000 0.2350 Spin-dipolar contribution to J (Hz): 0.0026 0.0047 -0.0171 0.0231 -0.0211 0.0357 -0.0032 -0.0077 -0.0031 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1469 0.0526 -0.0383 0.0526 -0.3072 0.0512 -0.0383 0.0512 0.1604 Total spin-spin coupling tensor J (Hz): 0.3236 -0.0919 -0.0125 -0.0740 0.0531 -0.0089 0.0010 -0.0522 0.2750 Diagonalized JT*J matrix: J[11,20](DSO) -1.321 -1.561 -0.581 iso= -1.154 J[11,20](PSO) 1.330 1.472 0.629 iso= 1.144 J[11,20](FC) 0.235 0.235 0.235 iso= 0.235 J[11,20](SD) -0.007 -0.006 -0.008 iso= -0.007 J[11,20](SD/FC) -0.210 0.138 0.072 iso= 0.000 --------------- --------------- --------------- --------------- J[11,20](Total) 0.027 0.278 0.347 iso= 0.217 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3052 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.2326 1.6418 0.0659 -0.5894 0.9639 0.0065 -0.0010 0.3891 -2.7421 Paramagnetic contribution to J (Hz): 3.1114 -1.5927 -0.0635 0.6342 -0.7890 0.0124 -0.0058 -0.3796 2.6562 Fermi-contact contribution to J (Hz): 1.0274 0.0000 0.0000 0.0000 1.0274 0.0000 0.0000 0.0000 1.0274 Spin-dipolar contribution to J (Hz): 0.0650 -0.0070 -0.0037 0.0266 0.0285 0.0067 0.0095 -0.0081 0.0101 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0104 -0.0506 -0.0326 -0.0506 -0.2566 -0.0344 -0.0326 -0.0344 0.2461 Total spin-spin coupling tensor J (Hz): 0.9815 -0.0085 -0.0339 0.0207 0.9742 -0.0088 -0.0299 -0.0329 1.1977 Diagonalized JT*J matrix: J[11,21](DSO) -0.262 -1.999 -2.749 iso= -1.670 J[11,21](PSO) 0.343 1.971 2.664 iso= 1.660 J[11,21](FC) 1.027 1.027 1.027 iso= 1.027 J[11,21](SD) 0.028 0.065 0.011 iso= 0.035 J[11,21](SD/FC) -0.165 -0.086 0.251 iso= -0.000 --------------- --------------- --------------- --------------- J[11,21](Total) 0.971 0.978 1.204 iso= 1.051 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0523 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.4230 -0.1763 -0.1980 0.1154 -4.8145 -1.1353 -0.7198 0.3897 3.3327 Paramagnetic contribution to J (Hz): 5.1333 0.1525 -0.0233 -0.1166 4.4852 1.1050 0.4448 -0.4498 -2.7345 Fermi-contact contribution to J (Hz): 12.1687 0.0000 0.0000 0.0000 12.1687 0.0000 0.0000 0.0000 12.1687 Spin-dipolar contribution to J (Hz): 0.0453 0.0015 0.0393 0.0282 0.0435 0.0197 0.0394 -0.0125 -0.0007 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.3448 0.0943 0.7757 0.0943 0.2065 -0.1234 0.7757 -0.1234 0.1371 Total spin-spin coupling tensor J (Hz): 11.5796 0.0721 0.5938 0.1213 12.0895 -0.1340 0.5400 -0.1961 12.9033 Diagonalized JT*J matrix: J[12,13](DSO) -4.061 -4.884 2.040 iso= -2.302 J[12,13](PSO) 4.037 4.544 -1.698 iso= 2.295 J[12,13](FC) 12.169 12.169 12.169 iso= 12.169 J[12,13](SD) 0.009 0.051 0.028 iso= 0.029 J[12,13](SD/FC) -0.814 0.224 0.589 iso= -0.000 --------------- --------------- --------------- --------------- J[12,13](Total) 11.340 12.105 13.127 iso= 12.191 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.9585 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.0976 -0.0783 -1.4459 1.9866 0.9838 -4.3102 -0.0725 -0.3322 0.7032 Paramagnetic contribution to J (Hz): 1.0888 0.3334 1.2198 -1.7100 -0.8794 4.0401 -0.1472 0.0876 -0.7867 Fermi-contact contribution to J (Hz): -0.2344 0.0000 0.0000 0.0000 -0.2344 0.0000 0.0000 0.0000 -0.2344 Spin-dipolar contribution to J (Hz): 0.0017 -0.0353 -0.0050 0.0274 0.0844 -0.0120 -0.0569 -0.0104 0.0013 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1685 -0.1300 0.1113 -0.1300 0.1063 -0.1461 0.1113 -0.1461 0.0623 Total spin-spin coupling tensor J (Hz): -0.4101 0.0898 -0.1198 0.1740 0.0607 -0.4281 -0.1653 -0.4011 -0.2544 Diagonalized JT*J matrix: J[12,14](DSO) 1.677 0.279 -1.367 iso= 0.196 J[12,14](PSO) -1.624 -0.059 1.106 iso= -0.192 J[12,14](FC) -0.234 -0.234 -0.234 iso= -0.234 J[12,14](SD) 0.067 0.028 -0.008 iso= 0.029 J[12,14](SD/FC) 0.268 -0.214 -0.054 iso= 0.000 --------------- --------------- --------------- --------------- J[12,14](Total) 0.153 -0.201 -0.556 iso= -0.201 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2995 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.4782 0.3144 -1.9368 1.4114 -0.7991 -1.1625 0.3872 0.0653 -1.0244 Paramagnetic contribution to J (Hz): -0.3594 -0.2656 1.8784 -1.3180 0.7536 1.1479 -0.4311 -0.0588 0.9487 Fermi-contact contribution to J (Hz): 0.3089 0.0000 0.0000 0.0000 0.3089 0.0000 0.0000 0.0000 0.3089 Spin-dipolar contribution to J (Hz): 0.0426 -0.0208 -0.0037 -0.0506 0.0257 -0.0135 0.0054 -0.0329 0.0051 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0459 0.0699 -0.0093 0.0699 0.0164 -0.0318 -0.0093 -0.0318 0.0294 Total spin-spin coupling tensor J (Hz): 0.4244 0.0979 -0.0714 0.1128 0.3055 -0.0599 -0.0477 -0.0582 0.2677 Diagonalized JT*J matrix: J[12,15](DSO) -1.441 -1.184 1.280 iso= -0.448 J[12,15](PSO) 1.376 1.104 -1.137 iso= 0.448 J[12,15](FC) 0.309 0.309 0.309 iso= 0.309 J[12,15](SD) -0.000 0.061 0.013 iso= 0.024 J[12,15](SD/FC) -0.021 -0.027 0.048 iso= -0.000 --------------- --------------- --------------- --------------- J[12,15](Total) 0.222 0.262 0.513 iso= 0.333 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9875 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.5653 -0.5362 -1.7703 -0.3121 -1.2652 0.2312 0.3013 -0.0648 -1.1825 Paramagnetic contribution to J (Hz): -0.4892 0.5111 1.7321 0.2904 1.2049 -0.2240 -0.3141 0.0623 1.1307 Fermi-contact contribution to J (Hz): 0.0161 0.0000 0.0000 0.0000 0.0161 0.0000 0.0000 0.0000 0.0161 Spin-dipolar contribution to J (Hz): -0.0046 0.0301 0.0098 -0.0203 -0.0150 0.0015 0.0034 -0.0138 -0.0108 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0421 -0.0263 0.0254 -0.0263 0.0441 0.0099 0.0254 0.0099 -0.0022 Total spin-spin coupling tensor J (Hz): 0.0454 -0.0213 -0.0029 -0.0683 -0.0151 0.0186 0.0160 -0.0064 -0.0487 Diagonalized JT*J matrix: J[12,16](DSO) -1.263 -1.455 0.836 iso= -0.627 J[12,16](PSO) 1.203 1.403 -0.760 iso= 0.615 J[12,16](FC) 0.016 0.016 0.016 iso= 0.016 J[12,16](SD) -0.014 -0.006 -0.010 iso= -0.010 J[12,16](SD/FC) 0.044 0.010 -0.054 iso= -0.000 --------------- --------------- --------------- --------------- J[12,16](Total) -0.015 -0.031 0.027 iso= -0.006 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6474 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.6955 -1.0627 -1.6430 -1.4160 -0.5151 1.5837 -0.0834 0.1482 -1.0473 Paramagnetic contribution to J (Hz): 0.7172 1.0020 1.5898 1.3168 0.5063 -1.5427 0.0241 -0.1169 0.9910 Fermi-contact contribution to J (Hz): 0.0225 0.0000 0.0000 0.0000 0.0225 0.0000 0.0000 0.0000 0.0225 Spin-dipolar contribution to J (Hz): -0.0357 0.0288 -0.0074 0.0002 -0.0483 -0.0111 0.0275 -0.0050 0.0021 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0644 0.0633 0.0112 0.0633 0.0433 -0.0195 0.0112 -0.0195 0.0214 Total spin-spin coupling tensor J (Hz): -0.0557 0.0314 -0.0494 -0.0358 0.0087 0.0103 -0.0206 0.0069 -0.0103 Diagonalized JT*J matrix: J[12,17](DSO) -0.940 -0.254 -1.064 iso= -0.753 J[12,17](PSO) 0.897 0.269 1.048 iso= 0.738 J[12,17](FC) 0.023 0.023 0.023 iso= 0.023 J[12,17](SD) -0.039 -0.018 -0.025 iso= -0.027 J[12,17](SD/FC) 0.059 -0.012 -0.046 iso= 0.000 --------------- --------------- --------------- --------------- J[12,17](Total) -0.000 0.007 -0.064 iso= -0.019 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8742 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.2288 -0.4749 -1.0983 -0.6413 -2.2366 2.2972 -1.0770 1.8936 0.8558 Paramagnetic contribution to J (Hz): 3.1442 0.3857 0.9897 0.5570 2.1958 -2.1359 0.9407 -1.6781 -0.7387 Fermi-contact contribution to J (Hz): -0.6973 0.0000 0.0000 0.0000 -0.6973 0.0000 0.0000 0.0000 -0.6973 Spin-dipolar contribution to J (Hz): 0.0055 -0.0224 0.0140 0.0050 -0.0096 -0.0181 0.0195 0.0203 -0.0114 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0290 0.0938 0.2551 0.0938 0.0991 -0.0248 0.2551 -0.0248 -0.0701 Total spin-spin coupling tensor J (Hz): -0.8053 -0.0178 0.1605 0.0144 -0.6486 0.1184 0.1383 0.2109 -0.6617 Diagonalized JT*J matrix: J[12,18](DSO) 0.510 -3.166 -1.953 iso= -1.537 J[12,18](PSO) -0.390 3.073 1.918 iso= 1.534 J[12,18](FC) -0.697 -0.697 -0.697 iso= -0.697 J[12,18](SD) -0.004 0.010 -0.022 iso= -0.005 J[12,18](SD/FC) 0.124 0.055 -0.179 iso= 0.000 --------------- --------------- --------------- --------------- J[12,18](Total) -0.458 -0.725 -0.933 iso= -0.705 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9754 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.4311 -0.9393 -0.7446 -0.6219 0.7018 2.8702 0.0279 0.4599 -1.7361 Paramagnetic contribution to J (Hz): 2.3158 0.8501 0.7065 0.5322 -0.5118 -2.7557 -0.0660 -0.3449 1.6294 Fermi-contact contribution to J (Hz): 0.2319 0.0000 0.0000 0.0000 0.2319 0.0000 0.0000 0.0000 0.2319 Spin-dipolar contribution to J (Hz): 0.0058 0.0011 -0.0077 0.0197 -0.0224 0.0022 0.0127 -0.0385 -0.0048 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0108 0.2208 0.0196 0.2208 -0.1438 -0.0821 0.0196 -0.0821 0.1547 Total spin-spin coupling tensor J (Hz): 0.1117 0.1326 -0.0261 0.1508 0.2557 0.0346 -0.0057 -0.0057 0.2752 Diagonalized JT*J matrix: J[12,19](DSO) -0.836 -1.904 -0.726 iso= -1.155 J[12,19](PSO) 0.889 1.787 0.757 iso= 1.144 J[12,19](FC) 0.232 0.232 0.232 iso= 0.232 J[12,19](SD) -0.012 -0.003 -0.007 iso= -0.007 J[12,19](SD/FC) -0.249 0.163 0.087 iso= 0.000 --------------- --------------- --------------- --------------- J[12,19](Total) 0.024 0.276 0.343 iso= 0.214 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5589 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.9210 -1.5245 -1.3038 -0.1848 3.7805 2.6728 0.8353 -2.6825 0.6427 Paramagnetic contribution to J (Hz): -2.1560 1.1601 1.2543 -0.1800 -3.2306 -2.5955 -0.8368 2.6374 -0.9804 Fermi-contact contribution to J (Hz): 3.2983 0.0000 0.0000 0.0000 3.2983 0.0000 0.0000 0.0000 3.2983 Spin-dipolar contribution to J (Hz): 0.0124 0.0058 0.0383 -0.0362 0.0448 -0.0796 -0.0273 0.0850 0.0242 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.3398 -0.4392 -0.2386 -0.4392 0.6246 -0.0677 -0.2386 -0.0677 -0.2845 Total spin-spin coupling tensor J (Hz): 2.7359 -0.7977 -0.2498 -0.8402 4.5175 -0.0700 -0.2674 -0.0278 2.7003 Diagonalized JT*J matrix: J[12,20](DSO) 1.149 1.080 4.115 iso= 2.115 J[12,20](PSO) -1.532 -1.413 -3.422 iso= -2.122 J[12,20](FC) 3.298 3.298 3.298 iso= 3.298 J[12,20](SD) 0.016 0.014 0.051 iso= 0.027 J[12,20](SD/FC) -0.668 -0.127 0.795 iso= 0.000 --------------- --------------- --------------- --------------- J[12,20](Total) 2.263 2.853 4.838 iso= 3.318 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8637 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.2870 1.6608 1.5460 1.2680 -0.1755 2.8830 0.3063 0.5225 -1.9905 Paramagnetic contribution to J (Hz): 2.1402 -1.5540 -1.5069 -1.2172 0.2762 -2.7869 -0.3387 -0.4479 1.8730 Fermi-contact contribution to J (Hz): -3.7267 0.0000 0.0000 0.0000 -3.7267 0.0000 0.0000 0.0000 -3.7267 Spin-dipolar contribution to J (Hz): 0.0310 0.0478 0.0167 -0.0899 0.0286 -0.0055 -0.0072 0.0333 0.0078 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.3708 -0.8821 -0.1241 -0.8821 -0.1701 -0.1950 -0.1241 -0.1950 -0.2010 Total spin-spin coupling tensor J (Hz): -3.4718 -0.7275 -0.0683 -0.9213 -3.7675 -0.1044 -0.1638 -0.0871 -4.0375 Diagonalized JT*J matrix: J[12,21](DSO) -2.818 -2.870 1.235 iso= -1.484 J[12,21](PSO) 2.701 2.730 -1.142 iso= 1.430 J[12,21](FC) -3.727 -3.727 -3.727 iso= -3.727 J[12,21](SD) 0.051 -0.000 0.016 iso= 0.022 J[12,21](SD/FC) 1.011 -0.125 -0.886 iso= -0.000 --------------- --------------- --------------- --------------- J[12,21](Total) -2.782 -3.991 -4.504 iso= -3.759 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5458 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.6355 -0.3821 0.8760 3.5395 0.6887 6.2797 0.8339 0.4969 0.4344 Paramagnetic contribution to J (Hz): 1.4499 0.7203 -0.5718 -3.1654 -0.3901 -5.7790 -0.5961 -0.0117 -0.4717 Fermi-contact contribution to J (Hz): 4.1543 0.0000 0.0000 0.0000 4.1543 0.0000 0.0000 0.0000 4.1543 Spin-dipolar contribution to J (Hz): 0.1023 -0.0415 0.0311 0.0970 0.1778 0.0919 0.1964 -0.0769 0.0745 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.6778 -0.5501 -0.4346 -0.5501 0.4873 0.2990 -0.4346 0.2990 0.1903 Total spin-spin coupling tensor J (Hz): 3.3932 -0.2534 -0.0993 -0.0790 5.1180 0.8916 -0.0003 0.7073 4.3819 Diagonalized JT*J matrix: J[13,14](DSO) -1.388 -2.590 3.466 iso= -0.171 J[13,14](PSO) 1.253 2.211 -2.876 iso= 0.196 J[13,14](FC) 4.154 4.154 4.154 iso= 4.154 J[13,14](SD) 0.098 0.113 0.143 iso= 0.118 J[13,14](SD/FC) -0.741 -0.014 0.755 iso= -0.000 --------------- --------------- --------------- --------------- J[13,14](Total) 3.376 3.875 5.642 iso= 4.298 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1159 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.3932 0.2455 2.5435 1.7780 -2.4208 1.7100 0.8720 0.0973 -1.4336 Paramagnetic contribution to J (Hz): 0.4773 -0.2151 -2.4493 -1.6702 2.3516 -1.6570 -0.7587 -0.0671 1.3869 Fermi-contact contribution to J (Hz): -2.7923 0.0000 0.0000 0.0000 -2.7923 0.0000 0.0000 0.0000 -2.7923 Spin-dipolar contribution to J (Hz): 0.0433 -0.0055 0.0272 -0.0212 0.0529 0.0168 -0.0064 0.0449 0.0005 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2143 -0.7246 -0.0119 -0.7246 -0.0189 -0.1977 -0.0119 -0.1977 -0.1953 Total spin-spin coupling tensor J (Hz): -2.4506 -0.6997 0.1095 -0.6379 -2.8275 -0.1279 0.0951 -0.1226 -3.0338 Diagonalized JT*J matrix: J[13,15](DSO) -1.863 -2.063 -0.322 iso= -1.416 J[13,15](PSO) 1.840 1.981 0.394 iso= 1.405 J[13,15](FC) -2.792 -2.792 -2.792 iso= -2.792 J[13,15](SD) 0.056 -0.003 0.044 iso= 0.032 J[13,15](SD/FC) 0.837 -0.174 -0.663 iso= 0.000 --------------- --------------- --------------- --------------- J[13,15](Total) -1.922 -3.051 -3.339 iso= -2.771 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7521 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.0283 -0.8807 2.3122 -0.4311 -2.4770 -0.4022 0.6233 -0.2403 -1.6928 Paramagnetic contribution to J (Hz): 0.0994 0.8579 -2.2542 0.4150 2.3850 0.3913 -0.5817 0.2377 1.6434 Fermi-contact contribution to J (Hz): 0.8303 0.0000 0.0000 0.0000 0.8303 0.0000 0.0000 0.0000 0.8303 Spin-dipolar contribution to J (Hz): -0.0101 0.0498 -0.0057 -0.0301 -0.0119 -0.0153 -0.0151 0.0264 -0.0006 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0098 -0.0200 -0.0614 -0.0200 -0.1716 -0.0553 -0.0614 -0.0553 0.1621 Total spin-spin coupling tensor J (Hz): 0.9010 0.0071 -0.0090 -0.0662 0.5546 -0.0815 -0.0349 -0.0315 0.9423 Diagonalized JT*J matrix: J[13,16](DSO) -2.595 0.786 -2.389 iso= -1.399 J[13,16](PSO) 2.501 -0.694 2.321 iso= 1.376 J[13,16](FC) 0.830 0.830 0.830 iso= 0.830 J[13,16](SD) -0.009 -0.017 0.004 iso= -0.008 J[13,16](SD/FC) -0.183 -0.006 0.189 iso= 0.000 --------------- --------------- --------------- --------------- J[13,16](Total) 0.544 0.898 0.956 iso= 0.799 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2179 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.2187 -1.5516 1.8198 -2.0915 -0.8397 -2.0785 0.1900 -0.1989 -2.0999 Paramagnetic contribution to J (Hz): 1.2427 1.4688 -1.7639 1.9172 0.8661 2.0125 -0.1201 0.1320 2.0284 Fermi-contact contribution to J (Hz): -1.4425 0.0000 0.0000 0.0000 -1.4425 0.0000 0.0000 0.0000 -1.4425 Spin-dipolar contribution to J (Hz): -0.0669 0.0406 -0.0104 -0.0483 -0.0451 -0.0181 -0.0561 0.0082 0.0018 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.3198 0.5005 -0.0199 0.5005 -0.2748 0.1061 -0.0199 0.1061 -0.0451 Total spin-spin coupling tensor J (Hz): -1.1655 0.4584 0.0256 0.2778 -1.7360 0.0219 -0.0061 0.0474 -1.5572 Diagonalized JT*J matrix: J[13,17](DSO) -2.490 -2.312 0.644 iso= -1.386 J[13,17](PSO) 2.420 2.228 -0.511 iso= 1.379 J[13,17](FC) -1.442 -1.442 -1.442 iso= -1.442 J[13,17](SD) -0.068 0.005 -0.047 iso= -0.037 J[13,17](SD/FC) 0.596 -0.035 -0.561 iso= -0.000 --------------- --------------- --------------- --------------- J[13,17](Total) -0.985 -1.556 -1.918 iso= -1.486 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.2271 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.1668 -0.9222 1.0596 -2.6914 4.9884 -3.8217 -2.0169 3.7850 -1.4613 Paramagnetic contribution to J (Hz): -1.4975 0.3291 -1.0548 2.0958 -4.0650 3.8000 1.9782 -3.6964 0.9461 Fermi-contact contribution to J (Hz): 19.3485 0.0000 0.0000 0.0000 19.3485 0.0000 0.0000 0.0000 19.3485 Spin-dipolar contribution to J (Hz): 0.1069 -0.1300 0.0177 -0.0503 0.2933 0.1265 0.0993 -0.0794 0.3162 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2321 -0.5274 -0.1587 -0.5274 0.8821 -0.0229 -0.1587 -0.0229 -0.6510 Total spin-spin coupling tensor J (Hz): 18.8925 -1.2504 -0.1362 -1.1733 21.4473 0.0819 -0.0981 -0.0137 18.4984 Diagonalized JT*J matrix: J[13,18](DSO) -0.522 -0.495 5.711 iso= 1.565 J[13,18](PSO) -0.033 -0.033 -4.550 iso= -1.539 J[13,18](FC) 19.348 19.348 19.348 iso= 19.348 J[13,18](SD) 0.200 0.187 0.330 iso= 0.239 J[13,18](SD/FC) -0.645 -0.449 1.093 iso= -0.000 --------------- --------------- --------------- --------------- J[13,18](Total) 18.347 18.559 21.932 iso= 19.613 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0995 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.6568 -0.4790 0.4136 -0.9013 0.6160 -3.0963 0.2670 -0.2871 -1.7856 Paramagnetic contribution to J (Hz): 2.5373 0.4263 -0.3867 0.8957 -0.4401 2.9793 -0.2678 0.1536 1.7196 Fermi-contact contribution to J (Hz): -0.3351 0.0000 0.0000 0.0000 -0.3351 0.0000 0.0000 0.0000 -0.3351 Spin-dipolar contribution to J (Hz): -0.0008 -0.0262 0.0109 0.0235 0.0048 -0.0056 -0.0049 0.0280 -0.0027 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1689 -0.0394 -0.0377 -0.0394 -0.1657 0.1500 -0.0377 0.1500 -0.0031 Total spin-spin coupling tensor J (Hz): -0.2865 -0.1183 0.0001 -0.0214 -0.3201 0.0275 -0.0434 0.0446 -0.4070 Diagonalized JT*J matrix: J[13,19](DSO) -1.573 -2.140 -0.114 iso= -1.275 J[13,19](PSO) 1.535 2.099 0.183 iso= 1.272 J[13,19](FC) -0.335 -0.335 -0.335 iso= -0.335 J[13,19](SD) 0.004 0.007 -0.010 iso= 0.000 J[13,19](SD/FC) 0.145 -0.002 -0.143 iso= 0.000 --------------- --------------- --------------- --------------- J[13,19](Total) -0.224 -0.370 -0.419 iso= -0.338 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8752 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.2981 -0.4405 0.5604 -0.6189 -1.9440 -2.2318 0.8192 -2.5306 0.6334 Paramagnetic contribution to J (Hz): 3.1489 0.4165 -0.5088 0.5992 1.9884 1.9786 -0.7846 2.3362 -0.5364 Fermi-contact contribution to J (Hz): -0.6905 0.0000 0.0000 0.0000 -0.6905 0.0000 0.0000 0.0000 -0.6905 Spin-dipolar contribution to J (Hz): -0.0097 -0.0065 0.0279 0.0220 0.0053 -0.0011 -0.0012 0.0234 -0.0108 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1275 -0.0744 0.1640 -0.0744 -0.0709 0.1928 0.1640 0.1928 -0.0567 Total spin-spin coupling tensor J (Hz): -0.7220 -0.1048 0.2436 -0.0721 -0.7116 -0.0615 0.1973 0.0218 -0.6610 Diagonalized JT*J matrix: J[13,20](DSO) 0.421 -3.268 -1.761 iso= -1.536 J[13,20](PSO) -0.303 3.158 1.746 iso= 1.534 J[13,20](FC) -0.691 -0.691 -0.691 iso= -0.691 J[13,20](SD) -0.004 0.011 -0.022 iso= -0.005 J[13,20](SD/FC) 0.129 0.072 -0.201 iso= -0.000 --------------- --------------- --------------- --------------- J[13,20](Total) -0.449 -0.718 -0.928 iso= -0.698 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2171 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.5493 1.5216 -1.6107 0.6524 0.2153 -2.3249 0.1433 -0.0493 -1.4227 Paramagnetic contribution to J (Hz): 1.4884 -1.4238 1.5604 -0.5750 -0.1742 2.2499 -0.1489 -0.0019 1.3519 Fermi-contact contribution to J (Hz): 0.1951 0.0000 0.0000 0.0000 0.1951 0.0000 0.0000 0.0000 0.1951 Spin-dipolar contribution to J (Hz): 0.0090 0.0175 -0.0072 -0.0632 0.0081 -0.0136 0.0182 -0.0196 0.0078 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0003 -0.0138 0.0097 -0.0138 -0.0424 0.0325 0.0097 0.0325 0.0424 Total spin-spin coupling tensor J (Hz): 0.1434 0.1016 -0.0478 0.0005 0.2019 -0.0562 0.0223 -0.0383 0.1745 Diagonalized JT*J matrix: J[13,21](DSO) -1.947 -2.108 1.298 iso= -0.919 J[13,21](PSO) 1.834 2.030 -1.198 iso= 0.889 J[13,21](FC) 0.195 0.195 0.195 iso= 0.195 J[13,21](SD) 0.016 -0.002 0.012 iso= 0.008 J[13,21](SD/FC) 0.015 0.037 -0.052 iso= 0.000 --------------- --------------- --------------- --------------- J[13,21](Total) 0.113 0.152 0.255 iso= 0.173 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4582 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.4510 -4.9706 0.6319 2.2658 -3.3222 0.3422 1.4528 -1.4281 -1.0156 Paramagnetic contribution to J (Hz): -2.6460 4.8957 -0.3223 -2.8677 2.2499 -0.5629 -1.2130 1.3363 0.5838 Fermi-contact contribution to J (Hz): 10.4078 0.0000 0.0000 0.0000 10.4078 0.0000 0.0000 0.0000 10.4078 Spin-dipolar contribution to J (Hz): 0.1340 -0.4652 0.0141 0.4214 -0.0295 0.1232 0.1271 -0.0985 -0.1321 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.4115 0.0755 -0.1428 0.0755 0.2540 0.0375 -0.1428 0.0375 0.1575 Total spin-spin coupling tensor J (Hz): 10.9353 -0.4645 0.1809 -0.1050 9.5600 -0.0600 0.2240 -0.1528 10.0014 Diagonalized JT*J matrix: J[14,15](DSO) -3.627 -1.224 3.963 iso= -0.296 J[14,15](PSO) 2.481 0.743 -3.036 iso= 0.063 J[14,15](FC) 10.408 10.408 10.408 iso= 10.408 J[14,15](SD) -0.027 -0.152 0.151 iso= -0.009 J[14,15](SD/FC) 0.260 0.188 -0.448 iso= 0.000 --------------- --------------- --------------- --------------- J[14,15](Total) 9.495 9.964 11.038 iso= 10.166 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3395 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.8571 -3.1600 0.1557 -0.9968 -1.4800 -0.1020 0.3668 -0.5994 -2.6732 Paramagnetic contribution to J (Hz): 0.9032 2.9987 -0.1383 0.9080 1.4705 0.0853 -0.3416 0.5687 2.5906 Fermi-contact contribution to J (Hz): 0.9799 0.0000 0.0000 0.0000 0.9799 0.0000 0.0000 0.0000 0.9799 Spin-dipolar contribution to J (Hz): 0.0328 -0.1186 -0.0051 0.0983 0.0780 0.0339 0.0202 -0.0189 0.0002 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1720 0.2833 -0.0613 0.2833 -0.0334 0.0485 -0.0613 0.0485 0.2050 Total spin-spin coupling tensor J (Hz): 0.8868 0.0034 -0.0491 0.2928 1.0150 0.0656 -0.0160 -0.0012 1.1025 Diagonalized JT*J matrix: J[14,16](DSO) 0.971 -2.777 -3.205 iso= -1.670 J[14,16](PSO) -0.821 2.689 3.097 iso= 1.655 J[14,16](FC) 0.980 0.980 0.980 iso= 0.980 J[14,16](SD) 0.059 0.002 0.050 iso= 0.037 J[14,16](SD/FC) -0.404 0.208 0.196 iso= -0.000 --------------- --------------- --------------- --------------- J[14,16](Total) 0.785 1.102 1.117 iso= 1.001 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2127 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.8499 0.2315 0.0207 -0.3357 0.6890 0.3733 -0.0958 2.8710 -1.9774 Paramagnetic contribution to J (Hz): 2.7465 -0.1775 -0.0127 0.2982 -0.5427 -0.2683 0.0906 -2.7773 1.9127 Fermi-contact contribution to J (Hz): -1.4701 0.0000 0.0000 0.0000 -1.4701 0.0000 0.0000 0.0000 -1.4701 Spin-dipolar contribution to J (Hz): -0.0608 0.0357 -0.0339 -0.0549 -0.0499 -0.0457 -0.0204 0.0037 0.0011 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.5428 0.2618 0.0616 0.2618 -0.4881 -0.1101 0.0616 -0.1101 -0.0549 Total spin-spin coupling tensor J (Hz): -1.0915 0.3515 0.0357 0.1694 -1.8619 -0.0507 0.0359 -0.0128 -1.5885 Diagonalized JT*J matrix: J[14,18](DSO) -2.599 -2.338 0.798 iso= -1.379 J[14,18](PSO) 2.519 2.252 -0.654 iso= 1.372 J[14,18](FC) -1.470 -1.470 -1.470 iso= -1.470 J[14,18](SD) -0.068 0.006 -0.048 iso= -0.037 J[14,18](SD/FC) 0.606 -0.035 -0.571 iso= -0.000 --------------- --------------- --------------- --------------- J[14,18](Total) -1.012 -1.585 -1.945 iso= -1.514 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6635 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.8614 0.1282 0.0566 -0.1808 0.7182 -0.1044 -0.1107 -2.1986 -1.1484 Paramagnetic contribution to J (Hz): 1.7890 -0.0890 -0.0764 0.1813 -0.6286 0.0465 0.1005 2.1382 1.0882 Fermi-contact contribution to J (Hz): 0.0185 0.0000 0.0000 0.0000 0.0185 0.0000 0.0000 0.0000 0.0185 Spin-dipolar contribution to J (Hz): -0.0276 0.0187 0.0184 -0.0076 -0.0578 0.0194 -0.0128 0.0007 0.0027 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0497 -0.0565 -0.0077 -0.0565 -0.0727 0.0191 -0.0077 0.0191 0.0230 Total spin-spin coupling tensor J (Hz): -0.0318 0.0014 -0.0091 -0.0635 -0.0224 -0.0194 -0.0307 -0.0406 -0.0160 Diagonalized JT*J matrix: J[14,20](DSO) -0.724 0.075 -1.643 iso= -0.764 J[14,20](PSO) 0.697 -0.042 1.594 iso= 0.750 J[14,20](FC) 0.018 0.018 0.018 iso= 0.018 J[14,20](SD) -0.005 -0.055 -0.022 iso= -0.028 J[14,20](SD/FC) 0.014 0.003 -0.016 iso= 0.000 --------------- --------------- --------------- --------------- J[14,20](Total) -0.000 -0.000 -0.069 iso= -0.023 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5253 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.3115 -5.7676 -0.9527 1.0604 2.7552 0.7132 -0.1604 -0.9718 -1.2230 Paramagnetic contribution to J (Hz): 2.0209 5.3249 0.9360 -1.5806 -2.0146 -0.7059 0.1348 0.9988 0.7886 Fermi-contact contribution to J (Hz): 6.1252 0.0000 0.0000 0.0000 6.1252 0.0000 0.0000 0.0000 6.1252 Spin-dipolar contribution to J (Hz): 0.1779 -0.1436 0.0234 0.1282 0.1920 0.0535 0.0560 -0.0162 0.0286 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0951 0.0121 -0.0865 0.0121 -0.1102 -0.0411 -0.0865 -0.0411 0.2051 Total spin-spin coupling tensor J (Hz): 5.9174 -0.5742 -0.0799 -0.3798 6.9477 0.0197 -0.0562 -0.0303 5.9246 Diagonalized JT*J matrix: J[15,16](DSO) -3.380 -1.080 3.681 iso= -0.260 J[15,16](PSO) 2.896 0.649 -2.750 iso= 0.265 J[15,16](FC) 6.125 6.125 6.125 iso= 6.125 J[15,16](SD) 0.187 0.017 0.195 iso= 0.133 J[15,16](SD/FC) -0.117 0.234 -0.117 iso= -0.000 --------------- --------------- --------------- --------------- J[15,16](Total) 5.711 5.944 7.135 iso= 6.263 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3395 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.2222 -0.6256 -0.1556 1.5385 0.8518 0.7834 0.1037 0.3090 -2.6383 Paramagnetic contribution to J (Hz): 3.1176 0.6259 0.1532 -1.4657 -0.7129 -0.7373 -0.0997 -0.2774 2.5581 Fermi-contact contribution to J (Hz): 0.9759 0.0000 0.0000 0.0000 0.9759 0.0000 0.0000 0.0000 0.9759 Spin-dipolar contribution to J (Hz): 0.0444 -0.1307 -0.0032 0.0862 0.0672 0.0288 0.0220 -0.0241 0.0001 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1756 -0.0872 -0.0148 -0.0872 -0.3758 -0.0957 -0.0148 -0.0957 0.1996 Total spin-spin coupling tensor J (Hz): 1.0914 -0.2176 -0.0203 0.0717 0.8062 -0.0207 0.0113 -0.0882 1.0954 Diagonalized JT*J matrix: J[15,17](DSO) 0.809 -2.756 -3.061 iso= -1.670 J[15,17](PSO) -0.665 2.669 2.959 iso= 1.654 J[15,17](FC) 0.976 0.976 0.976 iso= 0.976 J[15,17](SD) 0.052 0.002 0.058 iso= 0.037 J[15,17](SD/FC) -0.390 0.208 0.182 iso= -0.000 --------------- --------------- --------------- --------------- J[15,17](Total) 0.781 1.099 1.113 iso= 0.998 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7466 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.7968 1.0524 0.3269 1.4432 -0.7659 0.6089 1.4743 1.9012 -1.6208 Paramagnetic contribution to J (Hz): 1.7731 -0.9733 -0.2956 -1.3578 0.7669 -0.5778 -1.4365 -1.8526 1.5733 Fermi-contact contribution to J (Hz): 0.8419 0.0000 0.0000 0.0000 0.8419 0.0000 0.0000 0.0000 0.8419 Spin-dipolar contribution to J (Hz): -0.0013 0.0402 0.0086 -0.0394 -0.0200 -0.0302 -0.0159 0.0062 -0.0015 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0960 0.0962 -0.0762 0.0962 -0.0662 -0.0107 -0.0762 -0.0107 0.1624 Total spin-spin coupling tensor J (Hz): 0.7209 0.2155 -0.0363 0.1423 0.7567 -0.0097 -0.0542 0.0441 0.9554 Diagonalized JT*J matrix: J[15,18](DSO) -2.612 0.827 -2.398 iso= -1.395 J[15,18](PSO) 2.519 -0.736 2.330 iso= 1.371 J[15,18](FC) 0.842 0.842 0.842 iso= 0.842 J[15,18](SD) -0.008 -0.019 0.004 iso= -0.008 J[15,18](SD/FC) -0.186 -0.003 0.189 iso= 0.000 --------------- --------------- --------------- --------------- J[15,18](Total) 0.554 0.912 0.967 iso= 0.811 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4576 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.0490 -0.1508 0.0803 7.0834 1.1139 2.0266 0.9411 0.2572 -0.9456 Paramagnetic contribution to J (Hz): 0.6425 1.3730 0.0741 -6.3876 -0.9933 -1.7845 -0.8419 0.1206 0.5321 Fermi-contact contribution to J (Hz): 10.3853 0.0000 0.0000 0.0000 10.3853 0.0000 0.0000 0.0000 10.3853 Spin-dipolar contribution to J (Hz): 0.0386 -0.3605 0.0115 0.5252 0.0665 0.1605 0.1095 -0.0699 -0.1305 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0263 -0.3368 -0.0859 -0.3368 -0.1259 -0.1313 -0.0859 -0.1313 0.1523 Total spin-spin coupling tensor J (Hz): 9.9910 0.5248 0.0801 0.8841 10.4466 0.2712 0.1229 0.1766 9.9936 Diagonalized JT*J matrix: J[16,17](DSO) -3.627 -1.221 3.967 iso= -0.294 J[16,17](PSO) 2.479 0.740 -3.038 iso= 0.060 J[16,17](FC) 10.385 10.385 10.385 iso= 10.385 J[16,17](SD) -0.027 -0.151 0.154 iso= -0.008 J[16,17](SD/FC) 0.263 0.189 -0.452 iso= 0.000 --------------- --------------- --------------- --------------- J[16,17](Total) 9.473 9.942 11.016 iso= 10.144 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1139 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.2858 0.1570 0.6963 1.5949 -2.5209 0.4634 3.0811 0.4495 -1.4380 Paramagnetic contribution to J (Hz): 0.3694 -0.1275 -0.5939 -1.4874 2.4513 -0.4095 -2.9735 -0.4252 1.3916 Fermi-contact contribution to J (Hz): -2.8073 0.0000 0.0000 0.0000 -2.8073 0.0000 0.0000 0.0000 -2.8073 Spin-dipolar contribution to J (Hz): 0.0343 0.0030 0.0254 -0.0122 0.0633 -0.0351 0.0307 0.0086 -0.0008 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.6240 0.1732 -0.1340 0.1732 0.8093 0.1713 -0.1340 0.1713 -0.1853 Total spin-spin coupling tensor J (Hz): -3.3133 0.2056 -0.0062 0.2685 -2.0044 0.1900 0.0043 0.2042 -3.0398 Diagonalized JT*J matrix: J[16,18](DSO) -1.899 -2.078 -0.268 iso= -1.415 J[16,18](PSO) 1.874 1.995 0.343 iso= 1.404 J[16,18](FC) -2.807 -2.807 -2.807 iso= -2.807 J[16,18](SD) 0.056 -0.003 0.043 iso= 0.032 J[16,18](SD/FC) 0.847 -0.176 -0.670 iso= 0.000 --------------- --------------- --------------- --------------- J[16,18](Total) -1.929 -3.069 -3.359 iso= -2.786 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7427 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.1935 0.0802 0.2965 2.5500 -0.7246 0.3876 0.0215 0.0329 -1.2809 Paramagnetic contribution to J (Hz): 0.2761 0.0007 -0.3021 -2.4602 0.7255 -0.3766 -0.0073 -0.0277 1.2152 Fermi-contact contribution to J (Hz): 0.0617 0.0000 0.0000 0.0000 0.0617 0.0000 0.0000 0.0000 0.0617 Spin-dipolar contribution to J (Hz): -0.0144 0.0009 -0.0111 -0.0340 -0.0493 0.0137 -0.0092 0.0023 -0.0072 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0115 -0.0062 0.0115 -0.0062 -0.0083 0.0186 0.0115 0.0186 0.0198 Total spin-spin coupling tensor J (Hz): 0.1184 0.0755 -0.0052 0.0496 0.0049 0.0433 0.0165 0.0261 0.0086 Diagonalized JT*J matrix: J[16,19](DSO) -1.595 -1.451 0.847 iso= -0.733 J[16,19](PSO) 1.543 1.384 -0.711 iso= 0.739 J[16,19](FC) 0.062 0.062 0.062 iso= 0.062 J[16,19](SD) -0.011 -0.022 -0.039 iso= -0.024 J[16,19](SD/FC) 0.009 0.005 -0.013 iso= 0.000 --------------- --------------- --------------- --------------- J[16,19](Total) 0.008 -0.022 0.146 iso= 0.044 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2987 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.7130 0.0160 0.3080 1.2365 -1.0424 0.2033 -2.1781 -0.4813 -1.0087 Paramagnetic contribution to J (Hz): -0.6009 0.0403 -0.3359 -1.1346 1.0061 -0.2377 2.1275 0.4528 0.9314 Fermi-contact contribution to J (Hz): 0.3094 0.0000 0.0000 0.0000 0.3094 0.0000 0.0000 0.0000 0.3094 Spin-dipolar contribution to J (Hz): -0.0016 0.0270 -0.0164 -0.0046 0.0671 0.0314 -0.0122 0.0088 0.0068 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0517 -0.0323 -0.0298 -0.0323 -0.0824 0.0125 -0.0298 0.0125 0.0307 Total spin-spin coupling tensor J (Hz): 0.4714 0.0510 -0.0742 0.0650 0.2578 0.0095 -0.0926 -0.0073 0.2696 Diagonalized JT*J matrix: J[16,20](DSO) -1.422 -1.180 1.264 iso= -0.446 J[16,20](PSO) 1.358 1.098 -1.119 iso= 0.446 J[16,20](FC) 0.309 0.309 0.309 iso= 0.309 J[16,20](SD) 0.002 0.059 0.012 iso= 0.024 J[16,20](SD/FC) -0.025 -0.023 0.047 iso= 0.000 --------------- --------------- --------------- --------------- J[16,20](Total) 0.222 0.263 0.513 iso= 0.333 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5490 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.0607 -3.2960 0.8240 0.4938 -1.8338 0.1131 4.9483 -4.0382 0.2215 Paramagnetic contribution to J (Hz): -0.6571 2.9929 -0.3353 -0.7636 1.5658 -0.3118 -4.4000 3.8744 -0.2818 Fermi-contact contribution to J (Hz): 4.1192 0.0000 0.0000 0.0000 4.1192 0.0000 0.0000 0.0000 4.1192 Spin-dipolar contribution to J (Hz): 0.1645 -0.1134 0.0844 0.0291 0.1078 0.1912 0.0861 -0.0442 0.0760 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.6892 -0.5489 -0.1296 -0.5489 0.5336 -0.4965 -0.1296 -0.4965 0.1553 Total spin-spin coupling tensor J (Hz): 3.9981 -0.9654 0.4434 -0.7896 4.4926 -0.5039 0.5048 -0.7044 4.2901 Diagonalized JT*J matrix: J[17,18](DSO) -1.317 -2.532 3.298 iso= -0.184 J[17,18](PSO) 1.204 2.158 -2.736 iso= 0.209 J[17,18](FC) 4.119 4.119 4.119 iso= 4.119 J[17,18](SD) 0.100 0.109 0.139 iso= 0.116 J[17,18](SD/FC) -0.773 -0.012 0.785 iso= -0.000 --------------- --------------- --------------- --------------- J[17,18](Total) 3.334 3.842 5.605 iso= 4.260 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5730 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.9661 -1.6834 -0.0709 4.2720 -0.0130 -0.4538 -0.0954 0.3878 1.4918 Paramagnetic contribution to J (Hz): -2.3972 1.9901 -0.0877 -3.9290 -0.2369 0.4138 -0.0385 -0.4197 -1.8292 Fermi-contact contribution to J (Hz): -0.2017 0.0000 0.0000 0.0000 -0.2017 0.0000 0.0000 0.0000 -0.2017 Spin-dipolar contribution to J (Hz): 0.0993 0.1382 -0.0393 -0.0889 0.0611 0.0145 0.0061 0.0070 -0.0174 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.3783 0.2268 -0.0168 0.2268 -0.3266 0.0122 -0.0168 0.0122 -0.0516 Total spin-spin coupling tensor J (Hz): 0.8447 0.6718 -0.2147 0.4809 -0.7171 -0.0132 -0.1445 -0.0126 -0.6082 Diagonalized JT*J matrix: J[17,19](DSO) 1.478 0.236 2.730 iso= 1.482 J[17,19](PSO) -1.834 -0.395 -2.235 iso= -1.488 J[17,19](FC) -0.202 -0.202 -0.202 iso= -0.202 J[17,19](SD) -0.013 0.054 0.101 iso= 0.048 J[17,19](SD/FC) -0.047 -0.190 0.237 iso= 0.000 --------------- --------------- --------------- --------------- J[17,19](Total) -0.616 -0.497 0.632 iso= -0.160 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.9451 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.8139 -2.0983 -0.3538 0.1206 -1.0088 0.1178 -4.0166 2.1080 0.8756 Paramagnetic contribution to J (Hz): -0.5076 2.0290 0.0158 -0.1680 0.7896 -0.0952 3.6561 -2.0711 -0.9496 Fermi-contact contribution to J (Hz): -0.2248 0.0000 0.0000 0.0000 -0.2248 0.0000 0.0000 0.0000 -0.2248 Spin-dipolar contribution to J (Hz): 0.0375 -0.0696 -0.0541 -0.0106 0.0510 -0.0286 -0.0125 0.0076 0.0020 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1654 -0.1285 -0.0300 -0.1285 0.0877 0.1889 -0.0300 0.1889 0.0777 Total spin-spin coupling tensor J (Hz): -0.0464 -0.2675 -0.4221 -0.1865 -0.3053 0.1829 -0.4030 0.2334 -0.2190 Diagonalized JT*J matrix: J[17,20](DSO) 1.672 0.269 -1.260 iso= 0.227 J[17,20](PSO) -1.261 -0.392 0.985 iso= -0.223 J[17,20](FC) -0.225 -0.225 -0.225 iso= -0.225 J[17,20](SD) 0.041 0.060 -0.011 iso= 0.030 J[17,20](SD/FC) -0.172 0.217 -0.045 iso= 0.000 --------------- --------------- --------------- --------------- J[17,20](Total) 0.055 -0.070 -0.555 iso= -0.190 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8771 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.8295 -1.0504 -0.1391 1.3795 -1.6719 -0.0901 0.1263 0.0520 -1.1750 Paramagnetic contribution to J (Hz): -0.6970 1.0700 0.1386 -1.3538 1.6268 0.0918 -0.1424 -0.0519 1.1197 Fermi-contact contribution to J (Hz): 0.0830 0.0000 0.0000 0.0000 0.0830 0.0000 0.0000 0.0000 0.0830 Spin-dipolar contribution to J (Hz): 0.0148 -0.0186 0.0011 0.0183 0.0075 0.0024 0.0019 0.0029 0.0055 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0840 -0.0301 0.0019 -0.0301 0.0296 0.0029 0.0019 0.0029 0.0544 Total spin-spin coupling tensor J (Hz): 0.1463 -0.0291 0.0025 0.0139 0.0750 0.0070 -0.0123 0.0059 0.0877 Diagonalized JT*J matrix: J[17,21](DSO) -1.470 -1.201 0.654 iso= -0.672 J[17,21](PSO) 1.437 1.150 -0.537 iso= 0.683 J[17,21](FC) 0.083 0.083 0.083 iso= 0.083 J[17,21](SD) 0.006 0.008 0.014 iso= 0.009 J[17,21](SD/FC) 0.018 0.049 -0.067 iso= 0.000 --------------- --------------- --------------- --------------- J[17,21](Total) 0.073 0.089 0.147 iso= 0.103 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4100 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.3313 -0.5001 -0.1008 0.9303 0.7740 -7.4284 0.1101 -0.0806 1.8198 Paramagnetic contribution to J (Hz): 0.9177 0.6447 -0.0910 -0.7480 -0.5564 6.7297 -0.2836 -0.5148 -1.5606 Fermi-contact contribution to J (Hz): 5.2381 0.0000 0.0000 0.0000 5.2381 0.0000 0.0000 0.0000 5.2381 Spin-dipolar contribution to J (Hz): 0.0147 0.0820 0.0048 -0.0356 0.1917 -0.0310 -0.1244 -0.0292 0.1874 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2561 -0.0832 0.1721 -0.0832 0.1867 -0.4092 0.1721 -0.4092 0.0683 Total spin-spin coupling tensor J (Hz): 4.5831 0.1434 -0.0149 0.0634 5.8340 -1.1389 -0.1258 -1.0338 5.7530 Diagonalized JT*J matrix: J[18,19](DSO) -1.408 -2.361 5.032 iso= 0.421 J[18,19](PSO) 0.977 1.948 -4.125 iso= -0.400 J[18,19](FC) 5.238 5.238 5.238 iso= 5.238 J[18,19](SD) 0.020 0.148 0.225 iso= 0.131 J[18,19](SD/FC) -0.254 -0.264 0.517 iso= -0.000 --------------- --------------- --------------- --------------- J[18,19](Total) 4.573 4.710 6.887 iso= 5.390 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0516 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.1786 -0.4333 -0.1522 -0.1263 -5.0437 -1.1588 -0.8213 0.3362 3.3269 Paramagnetic contribution to J (Hz): 4.8522 0.4510 -0.0774 0.1637 4.7591 0.9750 0.6530 -0.5053 -2.7379 Fermi-contact contribution to J (Hz): 12.1228 0.0000 0.0000 0.0000 12.1228 0.0000 0.0000 0.0000 12.1228 Spin-dipolar contribution to J (Hz): 0.0597 -0.0141 0.0180 0.0128 0.0269 0.0369 0.0422 0.0138 0.0002 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0243 -0.2908 0.4719 -0.2908 -0.1978 0.6076 0.4719 0.6076 0.1722 Total spin-spin coupling tensor J (Hz): 11.8804 -0.2872 0.2603 -0.2405 11.6674 0.4607 0.3458 0.4523 12.8842 Diagonalized JT*J matrix: J[18,20](DSO) -4.035 -4.878 2.017 iso= -2.298 J[18,20](PSO) 4.014 4.539 -1.680 iso= 2.291 J[18,20](FC) 12.123 12.123 12.123 iso= 12.123 J[18,20](SD) 0.009 0.050 0.027 iso= 0.029 J[18,20](SD/FC) -0.812 0.225 0.586 iso= -0.000 --------------- --------------- --------------- --------------- J[18,20](Total) 11.300 12.058 13.074 iso= 12.144 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5023 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.4594 0.0529 -3.1258 1.8045 -1.1533 -2.3018 0.0246 0.1335 -0.6731 Paramagnetic contribution to J (Hz): -0.3417 0.0533 2.9585 -1.6285 1.0757 2.2257 -0.1830 -0.1770 0.5817 Fermi-contact contribution to J (Hz): -0.4325 0.0000 0.0000 0.0000 -0.4325 0.0000 0.0000 0.0000 -0.4325 Spin-dipolar contribution to J (Hz): -0.0412 -0.0146 -0.0077 0.0575 -0.0306 0.0180 0.0089 0.0410 -0.0056 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0080 -0.0973 0.0543 -0.0973 0.1000 -0.0498 0.0543 -0.0498 -0.1077 Total spin-spin coupling tensor J (Hz): -0.3479 -0.0056 -0.1208 0.1362 -0.4406 -0.1079 -0.0952 -0.0523 -0.6373 Diagonalized JT*J matrix: J[18,21](DSO) 1.784 -1.473 -1.678 iso= -0.456 J[18,21](PSO) -1.525 1.324 1.517 iso= 0.439 J[18,21](FC) -0.433 -0.433 -0.433 iso= -0.433 J[18,21](SD) -0.027 -0.058 0.007 iso= -0.026 J[18,21](SD/FC) -0.068 0.169 -0.101 iso= 0.000 --------------- --------------- --------------- --------------- J[18,21](Total) -0.269 -0.471 -0.686 iso= -0.475 ----------------------------------------------------------- NUCLEUS A = H 19 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7764 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.8148 1.8912 0.8480 -1.0495 0.0861 3.0319 -2.5772 13.0669 1.1235 Paramagnetic contribution to J (Hz): 4.6396 -2.0698 -0.5618 0.6238 0.8606 -1.6070 2.5967 -11.0166 -0.0066 Fermi-contact contribution to J (Hz): -14.8628 0.0000 0.0000 0.0000 -14.8628 0.0000 0.0000 0.0000 -14.8628 Spin-dipolar contribution to J (Hz): -0.0499 -0.2071 0.4790 -0.4829 0.6515 -0.3953 0.1392 0.4061 0.6763 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 2.7964 2.0904 -1.8943 2.0904 -1.3123 0.1438 -1.8943 0.1438 -1.4815 Total spin-spin coupling tensor J (Hz): -13.2915 1.7046 -1.1290 1.1818 -14.5768 1.1735 -1.7357 2.6002 -14.5511 Diagonalized JT*J matrix: J[19,20](DSO) -5.415 8.662 -7.852 iso= -1.535 J[19,20](PSO) 4.076 -5.893 7.311 iso= 1.831 J[19,20](FC) -14.863 -14.863 -14.863 iso= -14.863 J[19,20](SD) -0.278 0.670 0.887 iso= 0.426 J[19,20](SD/FC) 4.184 -1.257 -2.925 iso= 0.001 --------------- --------------- --------------- --------------- J[19,20](Total) -12.296 -12.681 -17.443 iso= -14.140 ----------------------------------------------------------- NUCLEUS A = H 19 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4796 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.7566 -4.6495 -0.3890 2.4989 -2.8157 -0.0321 0.6681 -0.5244 -0.7450 Paramagnetic contribution to J (Hz): -2.8534 4.4745 0.4664 -2.6672 2.3864 0.0300 -0.6103 0.4888 0.3001 Fermi-contact contribution to J (Hz): 7.9722 0.0000 0.0000 0.0000 7.9722 0.0000 0.0000 0.0000 7.9722 Spin-dipolar contribution to J (Hz): 0.2619 -0.0817 0.0026 0.0469 0.2669 0.0267 0.0328 0.0486 0.0411 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1988 0.1995 -0.0459 0.1995 -0.2452 -0.0456 -0.0459 -0.0456 0.0462 Total spin-spin coupling tensor J (Hz): 9.3361 -0.0573 0.0340 0.0781 7.5646 -0.0210 0.0447 -0.0326 7.6146 Diagonalized JT*J matrix: J[19,21](DSO) -2.661 -0.900 3.757 iso= 0.065 J[19,21](PSO) 2.218 0.467 -2.852 iso= -0.056 J[19,21](FC) 7.972 7.972 7.972 iso= 7.972 J[19,21](SD) 0.258 0.050 0.263 iso= 0.190 J[19,21](SD/FC) -0.234 0.037 0.197 iso= -0.000 --------------- --------------- --------------- --------------- J[19,21](Total) 7.553 7.626 9.337 iso= 8.172 ----------------------------------------------------------- NUCLEUS A = H 20 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.9191 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.0144 0.6306 4.5932 2.9457 -3.1324 2.8990 1.1352 0.2889 -1.7767 Paramagnetic contribution to J (Hz): 0.3478 -0.4689 -4.2465 -2.6684 2.9220 -2.7892 -0.7984 -0.2504 1.6037 Fermi-contact contribution to J (Hz): 3.6281 0.0000 0.0000 0.0000 3.6281 0.0000 0.0000 0.0000 3.6281 Spin-dipolar contribution to J (Hz): -0.0540 -0.0544 0.0080 0.0653 -0.0741 -0.0216 -0.0540 -0.0526 -0.0264 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.6508 0.5003 -0.1934 0.5003 0.4030 0.1021 -0.1934 0.1021 0.2478 Total spin-spin coupling tensor J (Hz): 3.2854 0.6077 0.1612 0.8430 3.7466 0.1903 0.0893 0.0881 3.6765 Diagonalized JT*J matrix: J[20,21](DSO) -2.900 -3.245 1.250 iso= -1.632 J[20,21](PSO) 2.834 2.964 -0.925 iso= 1.625 J[20,21](FC) 3.628 3.628 3.628 iso= 3.628 J[20,21](SD) -0.067 -0.006 -0.082 iso= -0.052 J[20,21](SD/FC) -0.740 0.282 0.459 iso= 0.000 --------------- --------------- --------------- --------------- J[20,21](Total) 2.755 3.624 4.330 iso= 3.570 ----------------------------------------------------------------------------- SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) ----------------------------------------------------------------------------- 10 H 11 H 12 H 13 H 14 H 15 H 10 H 0.000 8.193 3.583 -0.470 0.101 0.000 11 H 8.193 0.000 -14.161 5.289 -0.149 0.044 12 H 3.583 -14.161 0.000 12.191 -0.201 0.333 13 H -0.470 5.289 12.191 0.000 4.298 -2.771 14 H 0.101 -0.149 -0.201 4.298 0.000 10.166 15 H 0.000 0.044 0.333 -2.771 10.166 0.000 16 H 0.000 0.000 -0.006 0.799 1.001 6.263 17 H 0.000 0.000 -0.019 -1.486 0.000 0.998 18 H 0.173 -0.339 -0.705 19.613 -1.514 0.811 19 H 1.063 -0.261 0.214 -0.338 0.000 0.000 20 H -3.767 0.217 3.318 -0.698 -0.023 0.000 21 H 9.594 1.051 -3.759 0.173 0.000 0.000 16 H 17 H 18 H 19 H 20 H 21 H 10 H 0.000 0.000 0.173 1.063 -3.767 9.594 11 H 0.000 0.000 -0.339 -0.261 0.217 1.051 12 H -0.006 -0.019 -0.705 0.214 3.318 -3.759 13 H 0.799 -1.486 19.613 -0.338 -0.698 0.173 14 H 1.001 0.000 -1.514 0.000 -0.023 0.000 15 H 6.263 0.998 0.811 0.000 0.000 0.000 16 H 0.000 10.144 -2.786 0.044 0.333 0.000 17 H 10.144 0.000 4.260 -0.160 -0.190 0.103 18 H -2.786 4.260 0.000 5.390 12.144 -0.475 19 H 0.044 -0.160 5.390 0.000 -14.140 8.172 20 H 0.333 -0.190 12.144 -14.140 0.000 3.570 21 H 0.000 0.103 -0.475 8.172 3.570 0.000 NMR spin-spin coupling calculation done in 6.1 sec Maximum memory used throughout the entire PROP-calculation: 202.6 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 ... 288.243 sec (= 4.804 min) Startup calculation ... 11.226 sec (= 0.187 min) 3.9 % SCF iterations ... 108.187 sec (= 1.803 min) 37.5 % Property integrals ... 12.864 sec (= 0.214 min) 4.5 % SCF Response ... 148.796 sec (= 2.480 min) 51.6 % Property calculations ... 7.171 sec (= 0.120 min) 2.5 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 4 minutes 49 seconds 105 msec