***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.0 - RELEASE - (GIT: $679e74b$) ($2025-06-10 18:02:51 +0200$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 7.0.0 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED Core in use : SapphireRapids Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Thu Aug 27 13:56:32 2026 * Host name: algochem-pc1 * Process ID: 61814 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,13} *********************************** *************************************** 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 0.647379 -1.099217 0.856867 C 0.317340 -0.823428 -0.592442 C -1.127542 -0.469481 -0.839018 C -2.022904 -0.052382 0.090267 C -3.395855 0.319892 -0.210653 C -4.297496 0.745811 0.704061 C 1.249144 0.269017 -1.176946 C 2.706314 0.044601 -0.761169 C 2.857562 0.100621 0.764947 C 1.774394 -0.677528 1.465739 H -0.085060 -1.696685 1.426001 H 0.513810 -1.764348 -1.165304 H -1.453908 -0.519712 -1.894852 H -1.707504 0.021282 1.146825 H -3.701995 0.242145 -1.270300 H -5.325061 1.017500 0.419382 H -4.030095 0.836075 1.770053 H 1.148871 0.297636 -2.281968 H 0.902379 1.257130 -0.802162 H 3.367200 0.793726 -1.244323 H 3.040069 -0.952043 -1.125828 H 2.838334 1.159287 1.116549 H 3.853951 -0.284909 1.072922 H 1.930670 -0.919082 2.531350 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 1.223369 -2.077219 1.619244 1 C 6.0000 0 12.011 0.599686 -1.556053 -1.119553 2 C 6.0000 0 12.011 -2.130746 -0.887191 -1.585514 3 C 6.0000 0 12.011 -3.822735 -0.098988 0.170580 4 C 6.0000 0 12.011 -6.417236 0.604508 -0.398076 5 C 6.0000 0 12.011 -8.121091 1.409379 1.330482 6 C 6.0000 0 12.011 2.360540 0.508368 -2.224106 7 C 6.0000 0 12.011 5.114192 0.084284 -1.438401 8 C 6.0000 0 12.011 5.400010 0.190146 1.445540 9 C 6.0000 0 12.011 3.353119 -1.280342 2.769845 10 H 1.0000 0 1.008 -0.160740 -3.206270 2.694751 11 H 1.0000 0 1.008 0.970960 -3.334135 -2.202105 12 H 1.0000 0 1.008 -2.747488 -0.982113 -3.580751 13 H 1.0000 0 1.008 -3.226715 0.040217 2.167185 14 H 1.0000 0 1.008 -6.995757 0.457588 -2.400519 15 H 1.0000 0 1.008 -10.062907 1.922796 0.792517 16 H 1.0000 0 1.008 -7.615776 1.579953 3.344915 17 H 1.0000 0 1.008 2.171052 0.562451 -4.312295 18 H 1.0000 0 1.008 1.705249 2.375631 -1.515866 19 H 1.0000 0 1.008 6.363086 1.499925 -2.351430 20 H 1.0000 0 1.008 5.744898 -1.799101 -2.127507 21 H 1.0000 0 1.008 5.363674 2.190735 2.109972 22 H 1.0000 0 1.008 7.282912 -0.538400 2.027529 23 H 1.0000 0 1.008 3.648438 -1.736813 4.783558 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.511781032929 0.00000000 0.00000000 C 2 1 0 1.507899929209 114.12783638 0.00000000 C 3 2 1 1.356176720811 126.35319445 18.01683390 C 4 3 2 1.454006611359 124.07910474 177.82604494 C 5 4 3 1.353168573844 124.74057171 180.44662842 C 2 1 3 1.550270846806 111.02575193 125.57075003 C 7 2 1 1.531854256672 111.48050890 43.88860467 C 8 7 2 1.534615340520 110.99718823 299.00114241 C 1 2 3 1.348595393485 123.93336694 220.82151246 H 1 2 3 1.103335130276 116.63957680 41.82118825 H 2 1 3 1.118973537821 107.40162031 242.34898794 H 3 2 1 1.106265499269 115.34684540 195.15349197 H 4 3 2 1.105087486247 119.15705392 358.17715705 H 5 4 3 1.105720606762 116.21672185 0.38417900 H 6 5 4 1.100339436259 121.67350542 179.84020841 H 6 5 4 1.102719288197 121.17492912 359.91099468 H 7 2 1 1.109931233083 109.83027441 167.46811037 H 7 2 1 1.112239323460 108.15554501 283.34402067 H 8 7 2 1.109682999030 110.45377933 176.12245539 H 8 7 2 1.112505213040 109.12634571 59.41269707 H 9 8 7 1.115691436708 110.26344417 282.79553896 H 9 8 7 1.111878150179 110.55555213 167.25073842 H 10 1 2 1.103765068487 119.06297734 179.58735576 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.856852126692 0.00000000 0.00000000 C 2 1 0 2.849517903565 114.12783638 0.00000000 C 3 2 1 2.562802591532 126.35319445 18.01683390 C 4 3 2 2.747674292380 124.07910474 177.82604494 C 5 4 3 2.557118017593 124.74057171 180.44662842 C 2 1 3 2.929587333866 111.02575193 125.57075003 C 7 2 1 2.894785022192 111.48050890 43.88860467 C 8 7 2 2.900002714498 110.99718823 299.00114241 C 1 2 3 2.548475959155 123.93336694 220.82151246 H 1 2 3 2.085001230156 116.63957680 41.82118825 H 2 1 3 2.114553537587 107.40162031 242.34898794 H 3 2 1 2.090538825024 115.34684540 195.15349197 H 4 3 2 2.088312703031 119.15705392 358.17715705 H 5 4 3 2.089509127413 116.21672185 0.38417900 H 6 5 4 2.079340188883 121.67350542 179.84020841 H 6 5 4 2.083837457284 121.17492912 359.91099468 H 7 2 1 2.097466058013 109.83027441 167.46811037 H 7 2 1 2.101827716717 108.15554501 283.34402067 H 8 7 2 2.096996963636 110.45377933 176.12245539 H 8 7 2 2.102330175206 109.12634571 59.41269707 H 9 8 7 2.108351265340 110.26344417 282.79553896 H 9 8 7 2.101145198130 110.55555213 167.25073842 H 10 1 2 2.085813695630 119.06297734 179.58735576 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1} Group 2 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 --------------------------------- AUXILIARY/C BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 ---------------------------------- AUXILIARY/JK BASIS SET INFORMATION ---------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 --------------------------------- AUXILIARY/X BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111} Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10H basis set group => 2 Atom 11H basis set group => 2 Atom 12H basis set group => 2 Atom 13H basis set group => 2 Atom 14H basis set group => 2 Atom 15H basis set group => 2 Atom 16H basis set group => 2 Atom 17H basis set group => 2 Atom 18H basis set group => 2 Atom 19H basis set group => 2 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 24 Number of basis functions ... 1452 Number of shells ... 460 Maximum angular momentum ... 4 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 2.500e-11 Tcut ... 2.500e-12 Tpresel ... 2.500e-12 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 7362 # of shells in Aux-J ... 1706 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 7362 # of shells in Aux-JK ... 1706 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 7362 # of shells in Aux-C ... 1706 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 460 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 106030 Shell pairs after pre-screening ... 67693 Total number of primitive shell pairs ... 199111 Primitive shell pairs kept ... 99480 la=0 lb=0: 10242 shell pairs la=1 lb=0: 16381 shell pairs la=1 lb=1: 6659 shell pairs la=2 lb=0: 9913 shell pairs la=2 lb=1: 7994 shell pairs la=2 lb=2: 2400 shell pairs la=3 lb=0: 4631 shell pairs la=3 lb=1: 3711 shell pairs la=3 lb=2: 2197 shell pairs la=3 lb=3: 542 shell pairs la=4 lb=0: 1169 shell pairs la=4 lb=1: 950 shell pairs la=4 lb=2: 587 shell pairs la=4 lb=3: 277 shell pairs la=4 lb=4: 40 shell pairs Checking whether 4 symmetric matrices of dimension 1452 fit in memory :Max Core in MB = 4096.00 MB in use = 89.18 MB left = 4006.82 MB needed = 32.19 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.6 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 2.5 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 2.4 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 486.609997826607 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 6.997e-06 Time for diagonalization ... 0.234 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.153 sec Total time needed ... 0.402 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 ... 109763 Total number of batches ... 1726 Average number of points per batch ... 63 Average number of grid points per atom ... 4573 Grids setup in 0.6 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 9.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 190.9 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... PBE PBE kappa parameter XKappa .... 0.804000 PBE mue parameter XMuePBE .... 0.219520 Correlation Functional Correlation .... PBE PBE beta parameter CBetaPBE .... 0.066725 LDA part of GGA corr. LDAOpt .... PW91-LDA Gradients option PostSCFGGA .... off NL short-range parameter .... 6.400000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 7362 General Settings: Integral files IntName .... orca_sscc Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 74 Basis Dimension Dim .... 1452 Nuclear Repulsion ENuc .... 486.6099978266 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 ( 0.6 sec) Making the grid ... done ( 0.3 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.9 sec) promolecular density results # of electrons = 73.986846010 EX = -55.180755215 EC = -2.409670817 EX+EC = -57.590426033 Transforming the Hamiltonian ... done ( 0.3 sec) Diagonalizing the Hamiltonian ... done ( 0.5 sec) Back transforming the eigenvectors ... done ( 0.2 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 2.9 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** Finished Guess after 3.9 sec Maximum memory used throughout the entire GUESS-calculation: 159.7 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -388.8178229538369237 0.00e+00 6.76e-04 2.70e-02 1.51e-01 0.700 9.4 2 -388.9441399569743112 -1.26e-01 5.04e-04 1.63e-02 6.77e-02 0.700 12.3 ***Turning on AO-DIIS*** 3 -388.9889895213765953 -4.48e-02 2.15e-04 4.77e-03 2.19e-02 0.700 8.4 4 -389.0151547728029868 -2.62e-02 3.80e-04 9.76e-03 1.08e-02 0.000 5.2 5 -389.0742089434717741 -5.91e-02 9.17e-05 2.56e-03 6.82e-03 0.000 5.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -389.0748648625724968 -6.56e-04 3.75e-05 7.83e-04 1.55e-03 5.3 *** Restarting incremental Fock matrix formation *** 7 -389.0749144397997838 -4.96e-05 4.76e-05 1.69e-03 3.48e-04 7.5 8 -389.0749058838361520 8.56e-06 1.77e-05 6.40e-04 1.25e-03 6.3 9 -389.0749194816793874 -1.36e-05 1.97e-05 6.13e-04 3.46e-04 6.5 10 -389.0749182397494792 1.24e-06 5.40e-06 2.46e-04 1.99e-04 6.4 11 -389.0749215314606886 -3.29e-06 6.36e-06 1.83e-04 1.16e-04 6.9 12 -389.0749213394663570 1.92e-07 3.07e-06 9.24e-05 1.72e-04 5.8 13 -389.0749217304162926 -3.91e-07 1.66e-06 5.78e-05 6.70e-06 6.7 14 -389.0749217146218939 1.58e-08 8.40e-07 2.08e-05 8.87e-06 5.0 15 -389.0749218359597421 -1.21e-07 1.02e-06 3.85e-05 5.57e-06 4.7 16 -389.0749218496920889 -1.37e-08 8.65e-07 5.74e-05 1.23e-05 5.9 17 -389.0749217579502215 9.17e-08 1.75e-06 7.82e-05 2.51e-06 5.7 18 -389.0749217847501882 -2.68e-08 8.77e-07 4.15e-05 2.74e-06 6.4 19 -389.0749221432819809 -3.59e-07 2.09e-06 1.04e-04 2.44e-07 5.2 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 19 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -389.07492210676520 Eh -10587.26688 eV Components: Nuclear Repulsion : 486.60999782660673 Eh 13241.33122 eV Electronic Energy : -875.68491993337193 Eh -23828.59809 eV One Electron Energy: -1488.11991917943965 Eh -40493.80167 eV Two Electron Energy: 612.43499924606772 Eh 16665.20357 eV Virial components: Potential Energy : -775.88792690805099 Eh -21112.98385 eV Kinetic Energy : 386.81300480128584 Eh 10525.71698 eV Virial Ratio : 2.00584757305831 DFT components: N(Alpha) : 37.000034328477 electrons N(Beta) : 37.000034328477 electrons N(Total) : 74.000068656953 electrons E(X) : -56.447890394730 Eh E(C) : -2.406603925742 Eh E(XC) : -58.854494320471 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 3.5853e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.0449e-04 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.0861e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.5488e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.4407e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.5460e-07 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.902970 -269.4735 1 2.0000 -9.893394 -269.2129 2 2.0000 -9.893086 -269.2045 3 2.0000 -9.890889 -269.1448 4 2.0000 -9.889306 -269.1017 5 2.0000 -9.888431 -269.0779 6 2.0000 -9.888174 -269.0709 7 2.0000 -9.886931 -269.0371 8 2.0000 -9.884519 -268.9714 9 2.0000 -9.882209 -268.9086 10 2.0000 -0.767904 -20.8957 11 2.0000 -0.728458 -19.8223 12 2.0000 -0.691911 -18.8279 13 2.0000 -0.671065 -18.2606 14 2.0000 -0.640375 -17.4255 15 2.0000 -0.572074 -15.5669 16 2.0000 -0.542626 -14.7656 17 2.0000 -0.515330 -14.0228 18 2.0000 -0.494069 -13.4443 19 2.0000 -0.458129 -12.4663 20 2.0000 -0.443629 -12.0718 21 2.0000 -0.412880 -11.2350 22 2.0000 -0.407108 -11.0780 23 2.0000 -0.389883 -10.6093 24 2.0000 -0.368467 -10.0265 25 2.0000 -0.364996 -9.9320 26 2.0000 -0.351410 -9.5624 27 2.0000 -0.343847 -9.3565 28 2.0000 -0.336314 -9.1516 29 2.0000 -0.324092 -8.8190 30 2.0000 -0.303450 -8.2573 31 2.0000 -0.290037 -7.8923 32 2.0000 -0.289061 -7.8658 33 2.0000 -0.279753 -7.6125 34 2.0000 -0.268720 -7.3122 35 2.0000 -0.219935 -5.9847 36 2.0000 -0.199071 -5.4170 37 0.0000 -0.062970 -1.7135 38 0.0000 -0.030060 -0.8180 39 0.0000 -0.010737 -0.2922 40 0.0000 -0.002915 -0.0793 41 0.0000 0.005488 0.1493 42 0.0000 0.007406 0.2015 43 0.0000 0.011634 0.3166 44 0.0000 0.019147 0.5210 45 0.0000 0.019515 0.5310 46 0.0000 0.035634 0.9696 47 0.0000 0.037166 1.0113 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.192888 1 C : 0.082833 2 C : -0.112866 3 C : -0.087424 4 C : -0.068080 5 C : -0.230447 6 C : -0.227828 7 C : -0.224667 8 C : -0.179428 9 C : -0.085436 10 H : 0.116588 11 H : 0.090017 12 H : 0.059169 13 H : 0.061893 14 H : 0.070487 15 H : 0.104795 16 H : 0.090515 17 H : 0.098240 18 H : 0.135325 19 H : 0.096908 20 H : 0.116824 21 H : 0.111196 22 H : 0.090017 23 H : 0.084257 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.217296 s : 3.217296 pz : 0.916061 p : 2.864952 px : 0.984814 py : 0.964077 dz2 : 0.024012 d : 0.102114 dxz : 0.029973 dyz : 0.019409 dx2y2 : 0.012453 dxy : 0.016267 f0 : 0.001129 f : 0.008050 f+1 : 0.001939 f-1 : 0.001238 f+2 : 0.000809 f-2 : 0.001098 f+3 : 0.000946 f-3 : 0.000891 g0 : 0.000085 g : 0.000477 g+1 : 0.000082 g-1 : 0.000045 g+2 : 0.000028 g-2 : 0.000045 g+3 : 0.000060 g-3 : 0.000071 g+4 : 0.000042 g-4 : 0.000018 1 C s : 3.102410 s : 3.102410 pz : 0.893999 p : 2.642383 px : 0.831311 py : 0.917073 dz2 : 0.028526 d : 0.162918 dxz : 0.033355 dyz : 0.036910 dx2y2 : 0.035501 dxy : 0.028625 f0 : 0.001283 f : 0.008985 f+1 : 0.001599 f-1 : 0.001324 f+2 : 0.001269 f-2 : 0.000853 f+3 : 0.001190 f-3 : 0.001467 g0 : 0.000079 g : 0.000471 g+1 : 0.000061 g-1 : 0.000064 g+2 : 0.000032 g-2 : 0.000035 g+3 : 0.000034 g-3 : 0.000036 g+4 : 0.000067 g-4 : 0.000063 2 C s : 3.192317 s : 3.192317 pz : 0.957728 p : 2.811547 px : 0.909085 py : 0.944734 dz2 : 0.025682 d : 0.100632 dxz : 0.025068 dyz : 0.007834 dx2y2 : 0.018042 dxy : 0.024005 f0 : 0.001392 f : 0.007909 f+1 : 0.001535 f-1 : 0.000507 f+2 : 0.001291 f-2 : 0.000738 f+3 : 0.001234 f-3 : 0.001212 g0 : 0.000064 g : 0.000461 g+1 : 0.000118 g-1 : 0.000011 g+2 : 0.000064 g-2 : 0.000052 g+3 : 0.000052 g-3 : 0.000040 g+4 : 0.000035 g-4 : 0.000025 3 C s : 3.180330 s : 3.180330 pz : 0.963418 p : 2.792740 px : 0.890521 py : 0.938800 dz2 : 0.025003 d : 0.105940 dxz : 0.026567 dyz : 0.007982 dx2y2 : 0.022598 dxy : 0.023789 f0 : 0.001449 f : 0.007921 f+1 : 0.001565 f-1 : 0.000488 f+2 : 0.001314 f-2 : 0.000675 f+3 : 0.001291 f-3 : 0.001139 g0 : 0.000070 g : 0.000492 g+1 : 0.000122 g-1 : 0.000012 g+2 : 0.000066 g-2 : 0.000055 g+3 : 0.000060 g-3 : 0.000047 g+4 : 0.000034 g-4 : 0.000026 4 C s : 3.171992 s : 3.171992 pz : 0.944425 p : 2.778240 px : 0.903356 py : 0.930458 dz2 : 0.029111 d : 0.109400 dxz : 0.025461 dyz : 0.008171 dx2y2 : 0.021249 dxy : 0.025407 f0 : 0.001442 f : 0.007955 f+1 : 0.001572 f-1 : 0.000479 f+2 : 0.001313 f-2 : 0.000697 f+3 : 0.001284 f-3 : 0.001167 g0 : 0.000071 g : 0.000493 g+1 : 0.000119 g-1 : 0.000013 g+2 : 0.000065 g-2 : 0.000054 g+3 : 0.000062 g-3 : 0.000048 g+4 : 0.000037 g-4 : 0.000026 5 C s : 3.230092 s : 3.230092 pz : 0.970339 p : 2.933820 px : 0.990718 py : 0.972763 dz2 : 0.023848 d : 0.060748 dxz : 0.011050 dyz : 0.006108 dx2y2 : 0.011452 dxy : 0.008290 f0 : 0.001039 f : 0.005359 f+1 : 0.001101 f-1 : 0.000388 f+2 : 0.000902 f-2 : 0.000565 f+3 : 0.000750 f-3 : 0.000614 g0 : 0.000073 g : 0.000428 g+1 : 0.000114 g-1 : 0.000013 g+2 : 0.000051 g-2 : 0.000048 g+3 : 0.000056 g-3 : 0.000045 g+4 : 0.000013 g-4 : 0.000017 6 C s : 3.260370 s : 3.260370 pz : 0.982906 p : 2.839312 px : 0.874602 py : 0.981803 dz2 : 0.033535 d : 0.120482 dxz : 0.016639 dyz : 0.012305 dx2y2 : 0.030009 dxy : 0.027995 f0 : 0.001134 f : 0.007225 f+1 : 0.000977 f-1 : 0.000569 f+2 : 0.001008 f-2 : 0.000787 f+3 : 0.001271 f-3 : 0.001479 g0 : 0.000098 g : 0.000439 g+1 : 0.000049 g-1 : 0.000051 g+2 : 0.000019 g-2 : 0.000017 g+3 : 0.000046 g-3 : 0.000025 g+4 : 0.000060 g-4 : 0.000074 7 C s : 3.246285 s : 3.246285 pz : 0.907616 p : 2.854728 px : 0.917000 py : 1.030112 dz2 : 0.023245 d : 0.116115 dxz : 0.031221 dyz : 0.022223 dx2y2 : 0.015809 dxy : 0.023617 f0 : 0.001146 f : 0.007097 f+1 : 0.001688 f-1 : 0.001122 f+2 : 0.000738 f-2 : 0.000619 f+3 : 0.000789 f-3 : 0.000995 g0 : 0.000085 g : 0.000443 g+1 : 0.000070 g-1 : 0.000072 g+2 : 0.000020 g-2 : 0.000005 g+3 : 0.000044 g-3 : 0.000021 g+4 : 0.000061 g-4 : 0.000065 8 C s : 3.233903 s : 3.233903 pz : 0.891526 p : 2.824052 px : 0.954085 py : 0.978441 dz2 : 0.023260 d : 0.114216 dxz : 0.024783 dyz : 0.025764 dx2y2 : 0.027431 dxy : 0.012977 f0 : 0.001012 f : 0.006808 f+1 : 0.001567 f-1 : 0.001487 f+2 : 0.000614 f-2 : 0.000562 f+3 : 0.000671 f-3 : 0.000896 g0 : 0.000086 g : 0.000448 g+1 : 0.000071 g-1 : 0.000070 g+2 : 0.000012 g-2 : 0.000018 g+3 : 0.000017 g-3 : 0.000051 g+4 : 0.000062 g-4 : 0.000062 9 C s : 3.161353 s : 3.161353 pz : 0.969426 p : 2.815624 px : 0.904779 py : 0.941420 dz2 : 0.027635 d : 0.100195 dxz : 0.018717 dyz : 0.008764 dx2y2 : 0.025751 dxy : 0.019328 f0 : 0.000684 f : 0.007788 f+1 : 0.001895 f-1 : 0.000811 f+2 : 0.000884 f-2 : 0.001015 f+3 : 0.001443 f-3 : 0.001057 g0 : 0.000081 g : 0.000475 g+1 : 0.000070 g-1 : 0.000044 g+2 : 0.000024 g-2 : 0.000041 g+3 : 0.000068 g-3 : 0.000072 g+4 : 0.000048 g-4 : 0.000028 10 H s : 0.837320 s : 0.837320 pz : 0.012303 p : 0.042356 px : 0.016594 py : 0.013460 dz2 : 0.000879 d : 0.003707 dxz : 0.000647 dyz : 0.000418 dx2y2 : 0.001130 dxy : 0.000633 f0 : 0.000001 f : 0.000029 f+1 : 0.000005 f-1 : 0.000004 f+2 : 0.000006 f-2 : 0.000001 f+3 : 0.000008 f-3 : 0.000003 11 H s : 0.853758 s : 0.853758 pz : 0.017472 p : 0.051736 px : 0.016976 py : 0.017289 dz2 : 0.001282 d : 0.004450 dxz : 0.000418 dyz : 0.000696 dx2y2 : 0.000774 dxy : 0.001280 f0 : 0.000002 f : 0.000039 f+1 : 0.000001 f-1 : 0.000014 f+2 : 0.000003 f-2 : 0.000006 f+3 : 0.000007 f-3 : 0.000006 12 H s : 0.890817 s : 0.890817 pz : 0.015121 p : 0.046094 px : 0.013877 py : 0.017096 dz2 : 0.000894 d : 0.003890 dxz : 0.001245 dyz : 0.001376 dx2y2 : 0.000207 dxy : 0.000167 f0 : 0.000007 f : 0.000031 f+1 : 0.000006 f-1 : 0.000013 f+2 : 0.000002 f-2 : 0.000002 f+3 : 0.000000 f-3 : 0.000000 13 H s : 0.886195 s : 0.886195 pz : 0.015906 p : 0.047820 px : 0.015444 py : 0.016470 dz2 : 0.000974 d : 0.004062 dxz : 0.001289 dyz : 0.001325 dx2y2 : 0.000243 dxy : 0.000231 f0 : 0.000006 f : 0.000030 f+1 : 0.000006 f-1 : 0.000012 f+2 : 0.000002 f-2 : 0.000003 f+3 : 0.000000 f-3 : 0.000000 14 H s : 0.881426 s : 0.881426 pz : 0.015160 p : 0.044209 px : 0.012250 py : 0.016799 dz2 : 0.000805 d : 0.003850 dxz : 0.001312 dyz : 0.001363 dx2y2 : 0.000203 dxy : 0.000167 f0 : 0.000005 f : 0.000028 f+1 : 0.000006 f-1 : 0.000012 f+2 : 0.000002 f-2 : 0.000002 f+3 : 0.000000 f-3 : 0.000000 15 H s : 0.846969 s : 0.846969 pz : 0.011183 p : 0.044438 px : 0.014239 py : 0.019016 dz2 : 0.000399 d : 0.003769 dxz : 0.001193 dyz : 0.000125 dx2y2 : 0.000821 dxy : 0.001231 f0 : 0.000002 f : 0.000029 f+1 : 0.000004 f-1 : 0.000001 f+2 : 0.000004 f-2 : 0.000002 f+3 : 0.000008 f-3 : 0.000008 16 H s : 0.860764 s : 0.860764 pz : 0.014696 p : 0.044903 px : 0.012299 py : 0.017908 dz2 : 0.000850 d : 0.003789 dxz : 0.001314 dyz : 0.001410 dx2y2 : 0.000138 dxy : 0.000077 f0 : 0.000005 f : 0.000029 f+1 : 0.000007 f-1 : 0.000013 f+2 : 0.000002 f-2 : 0.000001 f+3 : 0.000000 f-3 : 0.000000 17 H s : 0.859443 s : 0.859443 pz : 0.011157 p : 0.038262 px : 0.013720 py : 0.013384 dz2 : 0.000534 d : 0.004020 dxz : 0.001591 dyz : 0.001683 dx2y2 : 0.000141 dxy : 0.000071 f0 : 0.000005 f : 0.000036 f+1 : 0.000013 f-1 : 0.000016 f+2 : 0.000001 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 18 H s : 0.819898 s : 0.819898 pz : 0.014642 p : 0.040613 px : 0.013920 py : 0.012052 dz2 : 0.000780 d : 0.004128 dxz : 0.000274 dyz : 0.001051 dx2y2 : 0.000890 dxy : 0.001133 f0 : 0.000001 f : 0.000036 f+1 : 0.000002 f-1 : 0.000010 f+2 : 0.000005 f-2 : 0.000003 f+3 : 0.000005 f-3 : 0.000010 19 H s : 0.860617 s : 0.860617 pz : 0.012686 p : 0.038395 px : 0.012343 py : 0.013365 dz2 : 0.001009 d : 0.004045 dxz : 0.000440 dyz : 0.000579 dx2y2 : 0.001542 dxy : 0.000474 f0 : 0.000001 f : 0.000036 f+1 : 0.000006 f-1 : 0.000008 f+2 : 0.000004 f-2 : 0.000002 f+3 : 0.000006 f-3 : 0.000008 20 H s : 0.839395 s : 0.839395 pz : 0.013773 p : 0.039685 px : 0.014493 py : 0.011419 dz2 : 0.000745 d : 0.004060 dxz : 0.000240 dyz : 0.001024 dx2y2 : 0.000874 dxy : 0.001178 f0 : 0.000001 f : 0.000036 f+1 : 0.000002 f-1 : 0.000011 f+2 : 0.000004 f-2 : 0.000003 f+3 : 0.000005 f-3 : 0.000011 21 H s : 0.842948 s : 0.842948 pz : 0.013071 p : 0.041643 px : 0.016151 py : 0.012421 dz2 : 0.000726 d : 0.004176 dxz : 0.000139 dyz : 0.001153 dx2y2 : 0.000451 dxy : 0.001707 f0 : 0.000002 f : 0.000037 f+1 : 0.000001 f-1 : 0.000011 f+2 : 0.000004 f-2 : 0.000002 f+3 : 0.000014 f-3 : 0.000003 22 H s : 0.865105 s : 0.865105 pz : 0.013320 p : 0.040666 px : 0.012830 py : 0.014516 dz2 : 0.000630 d : 0.004174 dxz : 0.001142 dyz : 0.000248 dx2y2 : 0.001010 dxy : 0.001143 f0 : 0.000002 f : 0.000038 f+1 : 0.000009 f-1 : 0.000002 f+2 : 0.000004 f-2 : 0.000003 f+3 : 0.000012 f-3 : 0.000005 23 H s : 0.868661 s : 0.868661 pz : 0.013456 p : 0.043317 px : 0.012794 py : 0.017067 dz2 : 0.000742 d : 0.003736 dxz : 0.001351 dyz : 0.001333 dx2y2 : 0.000127 dxy : 0.000183 f0 : 0.000006 f : 0.000029 f+1 : 0.000008 f-1 : 0.000010 f+2 : 0.000002 f-2 : 0.000003 f+3 : 0.000000 f-3 : 0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.101977 1 C : -0.051262 2 C : 0.120380 3 C : 0.067985 4 C : 0.045633 5 C : 0.253137 6 C : 0.156867 7 C : 0.147329 8 C : 0.125120 9 C : 0.103595 10 H : -0.081906 11 H : -0.050773 12 H : -0.081197 13 H : -0.081632 14 H : -0.084173 15 H : -0.114085 16 H : -0.111004 17 H : -0.062790 18 H : -0.056162 19 H : -0.067827 20 H : -0.061988 21 H : -0.062905 22 H : -0.065238 23 H : -0.089080 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.597759 s : 2.597759 pz : 0.923589 p : 2.726757 px : 0.962655 py : 0.840513 dz2 : 0.128931 d : 0.522994 dxz : 0.156162 dyz : 0.101031 dx2y2 : 0.056360 dxy : 0.080510 f0 : 0.007190 f : 0.048023 f+1 : 0.014040 f-1 : 0.007770 f+2 : 0.006101 f-2 : 0.004927 f+3 : 0.003070 f-3 : 0.004925 g0 : 0.000365 g : 0.002490 g+1 : 0.000324 g-1 : 0.000276 g+2 : 0.000328 g-2 : 0.000233 g+3 : 0.000130 g-3 : 0.000333 g+4 : 0.000300 g-4 : 0.000202 1 C s : 2.541302 s : 2.541302 pz : 0.920785 p : 2.740000 px : 0.910337 py : 0.908877 dz2 : 0.149267 d : 0.699141 dxz : 0.138597 dyz : 0.140441 dx2y2 : 0.149371 dxy : 0.121466 f0 : 0.009733 f : 0.068728 f+1 : 0.012390 f-1 : 0.009267 f+2 : 0.010260 f-2 : 0.007862 f+3 : 0.008710 f-3 : 0.010507 g0 : 0.000289 g : 0.002091 g+1 : 0.000310 g-1 : 0.000199 g+2 : 0.000167 g-2 : 0.000281 g+3 : 0.000172 g-3 : 0.000181 g+4 : 0.000245 g-4 : 0.000248 2 C s : 2.602645 s : 2.602645 pz : 0.972781 p : 2.702359 px : 0.945033 py : 0.784545 dz2 : 0.147670 d : 0.524286 dxz : 0.139025 dyz : 0.038745 dx2y2 : 0.092579 dxy : 0.106266 f0 : 0.008472 f : 0.047882 f+1 : 0.010507 f-1 : 0.002640 f+2 : 0.008118 f-2 : 0.006090 f+3 : 0.005601 f-3 : 0.006454 g0 : 0.000159 g : 0.002448 g+1 : 0.000445 g-1 : 0.000123 g+2 : 0.000236 g-2 : 0.000188 g+3 : 0.000332 g-3 : 0.000299 g+4 : 0.000391 g-4 : 0.000275 3 C s : 2.602772 s : 2.602772 pz : 0.969226 p : 2.747654 px : 0.968815 py : 0.809613 dz2 : 0.147804 d : 0.529655 dxz : 0.147818 dyz : 0.038958 dx2y2 : 0.097189 dxy : 0.097886 f0 : 0.009087 f : 0.049408 f+1 : 0.011118 f-1 : 0.002778 f+2 : 0.008625 f-2 : 0.006472 f+3 : 0.005317 f-3 : 0.006011 g0 : 0.000181 g : 0.002527 g+1 : 0.000442 g-1 : 0.000123 g+2 : 0.000256 g-2 : 0.000196 g+3 : 0.000341 g-3 : 0.000322 g+4 : 0.000395 g-4 : 0.000269 4 C s : 2.615153 s : 2.615153 pz : 0.972466 p : 2.743636 px : 0.968873 py : 0.802297 dz2 : 0.153057 d : 0.544440 dxz : 0.146622 dyz : 0.038041 dx2y2 : 0.102181 dxy : 0.104539 f0 : 0.008614 f : 0.048615 f+1 : 0.011233 f-1 : 0.002893 f+2 : 0.008353 f-2 : 0.006339 f+3 : 0.005204 f-3 : 0.005980 g0 : 0.000175 g : 0.002524 g+1 : 0.000430 g-1 : 0.000123 g+2 : 0.000254 g-2 : 0.000207 g+3 : 0.000335 g-3 : 0.000307 g+4 : 0.000418 g-4 : 0.000273 5 C s : 2.626476 s : 2.626476 pz : 0.972983 p : 2.754070 px : 0.969076 py : 0.812011 dz2 : 0.134293 d : 0.334032 dxz : 0.075363 dyz : 0.031328 dx2y2 : 0.054812 dxy : 0.038236 f0 : 0.006049 f : 0.030568 f+1 : 0.007521 f-1 : 0.001934 f+2 : 0.005181 f-2 : 0.005165 f+3 : 0.002155 f-3 : 0.002563 g0 : 0.000131 g : 0.001718 g+1 : 0.000354 g-1 : 0.000139 g+2 : 0.000135 g-2 : 0.000157 g+3 : 0.000234 g-3 : 0.000230 g+4 : 0.000180 g-4 : 0.000157 6 C s : 2.537683 s : 2.537683 pz : 0.924465 p : 2.704320 px : 0.881044 py : 0.898812 dz2 : 0.139916 d : 0.547947 dxz : 0.084787 dyz : 0.054960 dx2y2 : 0.139713 dxy : 0.128569 f0 : 0.006726 f : 0.051805 f+1 : 0.006884 f-1 : 0.003868 f+2 : 0.008154 f-2 : 0.007505 f+3 : 0.008567 f-3 : 0.010101 g0 : 0.000181 g : 0.001378 g+1 : 0.000068 g-1 : 0.000034 g+2 : 0.000141 g-2 : 0.000180 g+3 : 0.000178 g-3 : 0.000173 g+4 : 0.000141 g-4 : 0.000282 7 C s : 2.539674 s : 2.539674 pz : 0.886415 p : 2.711559 px : 0.893663 py : 0.931481 dz2 : 0.122189 d : 0.547937 dxz : 0.132629 dyz : 0.102189 dx2y2 : 0.081648 dxy : 0.109282 f0 : 0.008246 f : 0.052116 f+1 : 0.011688 f-1 : 0.007609 f+2 : 0.006449 f-2 : 0.005770 f+3 : 0.006052 f-3 : 0.006301 g0 : 0.000185 g : 0.001385 g+1 : 0.000282 g-1 : 0.000264 g+2 : 0.000147 g-2 : 0.000041 g+3 : 0.000123 g-3 : 0.000088 g+4 : 0.000105 g-4 : 0.000150 8 C s : 2.541943 s : 2.541943 pz : 0.890728 p : 2.730402 px : 0.915293 py : 0.924381 dz2 : 0.131506 d : 0.548209 dxz : 0.118379 dyz : 0.115464 dx2y2 : 0.114068 dxy : 0.068793 f0 : 0.007279 f : 0.052876 f+1 : 0.011289 f-1 : 0.010095 f+2 : 0.006618 f-2 : 0.006274 f+3 : 0.004612 f-3 : 0.006710 g0 : 0.000176 g : 0.001450 g+1 : 0.000282 g-1 : 0.000287 g+2 : 0.000043 g-2 : 0.000176 g+3 : 0.000172 g-3 : 0.000120 g+4 : 0.000093 g-4 : 0.000101 9 C s : 2.604847 s : 2.604847 pz : 0.947575 p : 2.719586 px : 0.948182 py : 0.823829 dz2 : 0.138173 d : 0.521658 dxz : 0.116528 dyz : 0.047379 dx2y2 : 0.116271 dxy : 0.103307 f0 : 0.003798 f : 0.047840 f+1 : 0.013798 f-1 : 0.004475 f+2 : 0.007765 f-2 : 0.005936 f+3 : 0.005718 f-3 : 0.006351 g0 : 0.000251 g : 0.002474 g+1 : 0.000170 g-1 : 0.000130 g+2 : 0.000244 g-2 : 0.000315 g+3 : 0.000245 g-3 : 0.000399 g+4 : 0.000419 g-4 : 0.000300 10 H s : 0.788089 s : 0.788089 pz : 0.068986 p : 0.232308 px : 0.083162 py : 0.080160 dz2 : 0.012976 d : 0.059870 dxz : 0.011091 dyz : 0.008968 dx2y2 : 0.015058 dxy : 0.011778 f0 : 0.000105 f : 0.001639 f+1 : 0.000312 f-1 : 0.000219 f+2 : 0.000261 f-2 : 0.000251 f+3 : 0.000290 f-3 : 0.000202 11 H s : 0.750973 s : 0.750973 pz : 0.075494 p : 0.234122 px : 0.060569 py : 0.098058 dz2 : 0.015327 d : 0.064012 dxz : 0.005251 dyz : 0.014205 dx2y2 : 0.012852 dxy : 0.016377 f0 : 0.000123 f : 0.001667 f+1 : 0.000017 f-1 : 0.000501 f+2 : 0.000247 f-2 : 0.000252 f+3 : 0.000271 f-3 : 0.000255 12 H s : 0.789573 s : 0.789573 pz : 0.111042 p : 0.230329 px : 0.056941 py : 0.062346 dz2 : 0.018946 d : 0.059668 dxz : 0.019283 dyz : 0.017792 dx2y2 : 0.002125 dxy : 0.001523 f0 : 0.000487 f : 0.001626 f+1 : 0.000456 f-1 : 0.000456 f+2 : 0.000122 f-2 : 0.000096 f+3 : 0.000005 f-3 : 0.000003 13 H s : 0.782231 s : 0.782231 pz : 0.112398 p : 0.237500 px : 0.062765 py : 0.062337 dz2 : 0.018946 d : 0.060276 dxz : 0.019604 dyz : 0.017834 dx2y2 : 0.002182 dxy : 0.001711 f0 : 0.000489 f : 0.001624 f+1 : 0.000461 f-1 : 0.000450 f+2 : 0.000122 f-2 : 0.000095 f+3 : 0.000005 f-3 : 0.000003 14 H s : 0.795130 s : 0.795130 pz : 0.112640 p : 0.228325 px : 0.056502 py : 0.059183 dz2 : 0.018421 d : 0.059111 dxz : 0.019916 dyz : 0.017450 dx2y2 : 0.001947 dxy : 0.001377 f0 : 0.000483 f : 0.001607 f+1 : 0.000470 f-1 : 0.000441 f+2 : 0.000119 f-2 : 0.000088 f+3 : 0.000004 f-3 : 0.000003 15 H s : 0.815083 s : 0.815083 pz : 0.062279 p : 0.239408 px : 0.105553 py : 0.071576 dz2 : 0.007192 d : 0.057993 dxz : 0.017926 dyz : 0.002134 dx2y2 : 0.013825 dxy : 0.016916 f0 : 0.000149 f : 0.001601 f+1 : 0.000313 f-1 : 0.000041 f+2 : 0.000255 f-2 : 0.000124 f+3 : 0.000362 f-3 : 0.000356 16 H s : 0.812176 s : 0.812176 pz : 0.110347 p : 0.239068 px : 0.062273 py : 0.066449 dz2 : 0.018096 d : 0.058169 dxz : 0.019107 dyz : 0.018336 dx2y2 : 0.001530 dxy : 0.001100 f0 : 0.000480 f : 0.001591 f+1 : 0.000467 f-1 : 0.000485 f+2 : 0.000090 f-2 : 0.000066 f+3 : 0.000003 f-3 : 0.000001 17 H s : 0.773445 s : 0.773445 pz : 0.109093 p : 0.226424 px : 0.056468 py : 0.060863 dz2 : 0.016943 d : 0.061271 dxz : 0.021064 dyz : 0.022353 dx2y2 : 0.000686 dxy : 0.000225 f0 : 0.000431 f : 0.001651 f+1 : 0.000562 f-1 : 0.000611 f+2 : 0.000035 f-2 : 0.000011 f+3 : 0.000001 f-3 : 0.000000 18 H s : 0.762556 s : 0.762556 pz : 0.066894 p : 0.229553 px : 0.061987 py : 0.100672 dz2 : 0.010766 d : 0.062397 dxz : 0.003322 dyz : 0.015461 dx2y2 : 0.015963 dxy : 0.016886 f0 : 0.000097 f : 0.001656 f+1 : 0.000062 f-1 : 0.000411 f+2 : 0.000207 f-2 : 0.000161 f+3 : 0.000298 f-3 : 0.000422 19 H s : 0.776663 s : 0.776663 pz : 0.066830 p : 0.228129 px : 0.075881 py : 0.085418 dz2 : 0.012373 d : 0.061382 dxz : 0.008596 dyz : 0.010164 dx2y2 : 0.019302 dxy : 0.010947 f0 : 0.000091 f : 0.001653 f+1 : 0.000224 f-1 : 0.000288 f+2 : 0.000188 f-2 : 0.000254 f+3 : 0.000252 f-3 : 0.000354 20 H s : 0.768470 s : 0.768470 pz : 0.062350 p : 0.229980 px : 0.062274 py : 0.105357 dz2 : 0.009548 d : 0.061888 dxz : 0.003051 dyz : 0.016570 dx2y2 : 0.014764 dxy : 0.017956 f0 : 0.000105 f : 0.001650 f+1 : 0.000057 f-1 : 0.000386 f+2 : 0.000222 f-2 : 0.000174 f+3 : 0.000304 f-3 : 0.000402 21 H s : 0.766342 s : 0.766342 pz : 0.061456 p : 0.233318 px : 0.063376 py : 0.108486 dz2 : 0.009130 d : 0.061617 dxz : 0.001404 dyz : 0.018082 dx2y2 : 0.011490 dxy : 0.021512 f0 : 0.000107 f : 0.001627 f+1 : 0.000019 f-1 : 0.000406 f+2 : 0.000287 f-2 : 0.000095 f+3 : 0.000490 f-3 : 0.000223 22 H s : 0.770988 s : 0.770988 pz : 0.060886 p : 0.230735 px : 0.100126 py : 0.069724 dz2 : 0.008347 d : 0.061866 dxz : 0.016576 dyz : 0.003212 dx2y2 : 0.017021 dxy : 0.016710 f0 : 0.000123 f : 0.001649 f+1 : 0.000333 f-1 : 0.000066 f+2 : 0.000214 f-2 : 0.000161 f+3 : 0.000485 f-3 : 0.000267 23 H s : 0.798249 s : 0.798249 pz : 0.109818 p : 0.230275 px : 0.055652 py : 0.064805 dz2 : 0.017811 d : 0.058932 dxz : 0.019737 dyz : 0.018250 dx2y2 : 0.001420 dxy : 0.001715 f0 : 0.000466 f : 0.001624 f+1 : 0.000491 f-1 : 0.000466 f+2 : 0.000091 f-2 : 0.000103 f+3 : 0.000003 f-3 : 0.000004 ***************************** * 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 6.1929 6.0000 -0.1929 3.9576 3.9576 -0.0000 1 C 5.9172 6.0000 0.0828 3.7797 3.7797 -0.0000 2 C 6.1129 6.0000 -0.1129 3.9480 3.9480 -0.0000 3 C 6.0874 6.0000 -0.0874 3.9641 3.9641 -0.0000 4 C 6.0681 6.0000 -0.0681 3.9567 3.9567 -0.0000 5 C 6.2304 6.0000 -0.2304 3.9116 3.9116 0.0000 6 C 6.2278 6.0000 -0.2278 3.8166 3.8166 -0.0000 7 C 6.2247 6.0000 -0.2247 3.8853 3.8853 0.0000 8 C 6.1794 6.0000 -0.1794 3.9202 3.9202 -0.0000 9 C 6.0854 6.0000 -0.0854 3.9201 3.9201 -0.0000 10 H 0.8834 1.0000 0.1166 1.0096 1.0096 -0.0000 11 H 0.9100 1.0000 0.0900 1.0381 1.0381 -0.0000 12 H 0.9408 1.0000 0.0592 1.0525 1.0525 -0.0000 13 H 0.9381 1.0000 0.0619 1.0541 1.0541 -0.0000 14 H 0.9295 1.0000 0.0705 1.0465 1.0465 0.0000 15 H 0.8952 1.0000 0.1048 1.0242 1.0242 0.0000 16 H 0.9095 1.0000 0.0905 1.0409 1.0409 0.0000 17 H 0.9018 1.0000 0.0982 1.0087 1.0087 -0.0000 18 H 0.8647 1.0000 0.1353 1.0126 1.0126 0.0000 19 H 0.9031 1.0000 0.0969 1.0056 1.0056 -0.0000 20 H 0.8832 1.0000 0.1168 1.0126 1.0126 0.0000 21 H 0.8888 1.0000 0.1112 0.9983 0.9983 -0.0000 22 H 0.9100 1.0000 0.0900 1.0120 1.0120 -0.0000 23 H 0.9157 1.0000 0.0843 1.0289 1.0289 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 0.9804 B( 0-C , 9-C ) : 1.8550 B( 0-C , 10-H ) : 0.9789 B( 1-C , 2-C ) : 0.9720 B( 1-C , 6-C ) : 0.8710 B( 1-C , 11-H ) : 0.9597 B( 2-C , 3-C ) : 1.7310 B( 2-C , 5-C ) : 0.1153 B( 2-C , 12-H ) : 1.0031 B( 3-C , 4-C ) : 1.1285 B( 3-C , 13-H ) : 0.9983 B( 4-C , 5-C ) : 1.7492 B( 4-C , 14-H ) : 0.9937 B( 5-C , 15-H ) : 0.9858 B( 5-C , 16-H ) : 0.9960 B( 6-C , 7-C ) : 0.9340 B( 6-C , 17-H ) : 0.9824 B( 6-C , 18-H ) : 0.9798 B( 7-C , 8-C ) : 0.9495 B( 7-C , 19-H ) : 0.9817 B( 7-C , 20-H ) : 0.9777 B( 8-C , 9-C ) : 0.9938 B( 8-C , 21-H ) : 0.9618 B( 8-C , 22-H ) : 0.9722 B( 9-C , 23-H ) : 0.9860 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 2 min 12 sec Total time .... 132.592 sec Sum of individual times .... 127.789 sec ( 96.4%) SCF preparation .... 1.133 sec ( 0.9%) Fock matrix formation .... 110.671 sec ( 83.5%) Startup .... 0.417 sec ( 0.4% of F) Split-RI-J .... 90.582 sec ( 81.8% of F) XC integration .... 23.028 sec ( 20.8% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 2.745 sec ( 11.9% of XC) Density eval. .... 7.874 sec ( 34.2% of XC) XC-Functional eval. .... 0.099 sec ( 0.4% of XC) XC-Potential eval. .... 9.023 sec ( 39.2% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 1.454 sec ( 1.1%) Total Energy calculation .... 0.806 sec ( 0.6%) Population analysis .... 0.344 sec ( 0.3%) Orbital Transformation .... 2.043 sec ( 1.5%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 5.634 sec ( 4.2%) SOSCF solution .... 5.702 sec ( 4.3%) Finished LeanSCF after 132.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 206.0 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 24 Number of basis functions ... 1452 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... YES ( 14 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... YES ( 14 nuclei) Geometric perturbations ... NO ( 24 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( -0.2001, -0.2850, 0.0467) 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 ( 6.4 sec) Calculating integrals ... SD/FC/EFG integrals done ( 5.5 sec) Property integrals calculated in 12.1 sec Maximum memory used throughout the entire PROPINT-calculation: 215.5 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -389.074922106765 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 24 Number of basis functions ... 1452 Max core memory ... 4096 MB Electric field perturbation ... NO Quadrupolar field perturbation ... NO Magnetic field perturbation (no GIAO) ... NO Magnetic field perturbation (with GIAO) ... NO Linear momentum (velocity) perturbation ... NO Spin-orbit coupling perturbation ... NO Choice of electric origin ... Center of mass Position of electric origin ... -0.200095 -0.284951 0.046730 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 72 perturbations) Nucleus-orbit perturbations ... YES ( 33 perturbations) Spin-dipole/Fermi contact perturbations ... YES ( 77 perturbations) Total number of real perturbations ... 0 Total number of imaginary perturbations ... 33 Total number of triplet perturbations ... 77 Total number of SOC perturbations ... 0 Using XC Grid ... (orca_sscc.grid_cpscf.tmp) Recalculating density on grid ... (orca_sscc.grho_cpscf0.tmp) done Calculating the xc-kernel ... (orca_sscc.fxc_cpscf0.tmp) done *************************** * IMAGINARY PERTURBATIONS * *************************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 1452 Dimension of the CPSCF-problem ... 52355 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 33 Perturbation type ... IMAGINARY ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 3.0725e-17 ( 2.7 sec 33/ 33 done) CP-SCF equations solved in 2.7 sec Response densities calculated in 1.7 sec ************************* * TRIPLET PERTURBATIONS * ************************* ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 1452 Dimension of the CPSCF-problem ... 52355 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 77 Perturbation type ... TRIPLET ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 7.3793e-01 ( 36.6 sec 0/ 77 done) ITERATION 1: ||err||_max = 9.4130e-02 ( 38.3 sec 0/ 77 done) ITERATION 2: ||err||_max = 2.9619e-02 ( 40.0 sec 0/ 77 done) ITERATION 3: ||err||_max = 4.2068e-03 ( 37.3 sec 4/ 77 done) ITERATION 4: ||err||_max = 8.5323e-04 ( 38.8 sec 53/ 77 done) ITERATION 5: ||err||_max = 1.7808e-04 ( 13.2 sec 76/ 77 done) ITERATION 6: ||err||_max = 2.7107e-05 ( 0.6 sec 77/ 77 done) CP-SCF equations solved in 204.9 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 2665.2 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 24 Number of basis functions ... 1452 Max core memory ... 4096 MB Electric properties: Dipole moment ... YES Quadrupole moment ... NO Static polarizability (Dipole/Dipole) ... NO Static polarizability (Dipole/Quad.) ... NO Static polarizability (Quad./Quad.) ... NO Static polarizability (Velocity) ... NO Static hyperpolarizability ... NO Atomic electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability ... NO Choice of electric origin ... Center of mass Position of electric origin ... -0.200095 -0.284951 0.046730 General magnetic properties: Magnetizability ... NO EPR properties: g-Tensor (aka g-matrix) ... NO Zero-Field splitting spin-orbit ... NO Zero-field splitting spin-spin ... NO Hyperfine couplings ... NO ( 0 nuclei) Quadrupole couplings ... NO ( 0 nuclei) Contact density ... NO ( 0 nuclei) NMR properties: Chemical shifts ... NO ( 0 nuclei) Spin-rotation constants ... NO ( 0 nuclei) Spin-spin couplings ... YES ( 14 nuclei, 60 pairs) Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Properties with geometric perturbations: SCF Hessian ... NO IR spectrum ... NO VCD spectrum ... NO X-ray spectroscopy properties: SCF XES/XAS/RIXS spectra ... NO SCF SOC stabilization energy ... NO Diagonal Born-Oppenheimer correction ... NO ------------- DIPOLE MOMENT ------------- Method : SCF Type of density : Electron Density Multiplicity : 1 Irrep : 0 Energy : -389.0749221067652002 Eh Basis : AO X Y Z Electronic contribution: -2.192181154 -1.484647606 0.444549810 Nuclear contribution : 2.602557597 1.500197328 -0.607799114 ----------------------------------------- Total Dipole Moment : 0.410376443 0.015549723 -0.163249304 ----------------------------------------- Magnitude (a.u.) : 0.441928676 Magnitude (Debye) : 1.123293424 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.106116 0.020196 0.018529 Rotational constants in MHz : 3181.284276 605.449195 555.497698 Dipole components along the rotational axes: x,y,z [a.u.] : 0.407267 0.168853 0.030384 x,y,z [Debye]: 1.035191 0.429189 0.077230 Dipole moment calculation done in 0.1 sec ----------------------------------------------------------------------- NMR SPIN-SPIN COUPLING CONSTANTS ================================ Number of nuclear pairs to calculate something: 60 ---- Number of nuclear pairs to calculate DSO terms: 60 Number of nuclear pairs to calculate PSO terms: 60 Number of nuclear pairs to calculate FC terms: 60 Number of nuclear pairs to calculate SD terms: 60 Number of nuclear pairs to calculate SD/FC terms: 60 ----------------------------------------------------------------------- Performing DSO num. integration ... done ( 0.8 sec) Processing PSO nuclear pairs ... done ( 3.5 sec) Processing SD/FC nuclear pairs ... done ( 7.0 sec) ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6605 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.0136 0.2951 -1.1566 -1.1385 -3.0872 3.5171 -3.0129 -2.4765 3.3980 Paramagnetic contribution to J (Hz): 1.7226 -0.3032 0.9531 1.1748 2.7304 -3.4830 2.7982 2.4837 -2.6960 Fermi-contact contribution to J (Hz): 2.0000 0.0000 0.0000 0.0000 2.0000 0.0000 0.0000 0.0000 2.0000 Spin-dipolar contribution to J (Hz): -0.0342 0.0750 0.0916 -0.0138 0.0575 0.0729 -0.0680 -0.0753 0.1046 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2516 0.0229 -0.6965 0.0229 0.0719 -0.0994 -0.6965 -0.0994 -0.3236 Total spin-spin coupling tensor J (Hz): 1.9265 0.0898 -0.8084 0.0453 1.7726 0.0076 -0.9791 -0.1675 2.4830 Diagonalized JT*J matrix: J[10,11](DSO) -2.033 -2.897 3.226 iso= -0.568 J[10,11](PSO) 1.904 2.553 -2.700 iso= 0.586 J[10,11](FC) 2.000 2.000 2.000 iso= 2.000 J[10,11](SD) 0.027 0.055 0.046 iso= 0.043 J[10,11](SD/FC) -0.629 0.054 0.575 iso= -0.000 --------------- --------------- --------------- --------------- J[10,11](Total) 1.269 1.765 3.148 iso= 2.061 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7798 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.8846 -0.9974 1.6877 0.2640 -2.0236 -0.2656 0.3411 -2.1681 1.1720 Paramagnetic contribution to J (Hz): 2.7652 0.9565 -1.5844 -0.2881 1.9291 0.2225 -0.1982 2.0558 -1.0542 Fermi-contact contribution to J (Hz): -0.4538 0.0000 0.0000 0.0000 -0.4538 0.0000 0.0000 0.0000 -0.4538 Spin-dipolar contribution to J (Hz): -0.0393 0.0098 0.0140 0.0533 0.0025 0.0270 -0.0220 -0.0056 -0.0477 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0365 0.0114 -0.1302 0.0114 0.1168 0.1802 -0.1302 0.1802 -0.1533 Total spin-spin coupling tensor J (Hz): -0.5759 -0.0198 -0.0129 0.0407 -0.4290 0.1641 -0.0094 0.0623 -0.5370 Diagonalized JT*J matrix: J[10,12](DSO) -2.303 -3.007 1.574 iso= -1.245 J[10,12](PSO) 2.192 2.838 -1.389 iso= 1.213 J[10,12](FC) -0.454 -0.454 -0.454 iso= -0.454 J[10,12](SD) -0.001 -0.026 -0.057 iso= -0.028 J[10,12](SD/FC) 0.208 0.079 -0.286 iso= 0.000 --------------- --------------- --------------- --------------- J[10,12](Total) -0.358 -0.570 -0.613 iso= -0.514 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3794 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.0657 -2.0923 1.6161 0.0575 4.6891 -1.2593 -1.6697 1.8501 1.1629 Paramagnetic contribution to J (Hz): -0.8556 1.4580 -1.4938 -0.6866 -4.4775 1.1359 1.7374 -1.9538 -1.5806 Fermi-contact contribution to J (Hz): -0.2853 0.0000 0.0000 0.0000 -0.2853 0.0000 0.0000 0.0000 -0.2853 Spin-dipolar contribution to J (Hz): 0.0027 -0.0164 -0.1187 -0.0936 0.0855 0.0377 0.0899 -0.0994 -0.0265 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.3661 -0.4127 -0.0157 -0.4127 0.6990 -0.0257 -0.0157 -0.0257 -0.3329 Total spin-spin coupling tensor J (Hz): -0.4386 -1.0634 -0.0120 -1.1354 0.7108 -0.1114 0.1419 -0.2288 -1.0625 Diagonalized JT*J matrix: J[10,13](DSO) 1.319 1.243 4.356 iso= 2.306 J[10,13](PSO) -1.701 -1.586 -3.627 iso= -2.305 J[10,13](FC) -0.285 -0.285 -0.285 iso= -0.285 J[10,13](SD) 0.012 -0.049 0.099 iso= 0.021 J[10,13](SD/FC) -0.234 -0.443 0.677 iso= -0.000 --------------- --------------- --------------- --------------- J[10,13](Total) -0.889 -1.121 1.220 iso= -0.263 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9103 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.8800 -1.0698 1.2481 0.0815 -0.7654 -0.3148 0.8739 -0.9724 -0.1266 Paramagnetic contribution to J (Hz): 0.9154 1.0236 -1.1871 -0.1254 0.7365 0.2833 -0.7997 0.9403 0.1281 Fermi-contact contribution to J (Hz): 0.1442 0.0000 0.0000 0.0000 0.1442 0.0000 0.0000 0.0000 0.1442 Spin-dipolar contribution to J (Hz): -0.0031 0.0053 -0.0097 0.0072 0.0027 0.0012 0.0128 -0.0017 -0.0035 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0614 0.0505 -0.0089 0.0505 0.0077 0.0030 -0.0089 0.0030 0.0533 Total spin-spin coupling tensor J (Hz): 0.1150 0.0096 0.0425 0.0139 0.1257 -0.0273 0.0781 -0.0308 0.1955 Diagonalized JT*J matrix: J[10,14](DSO) -1.441 -1.193 0.862 iso= -0.591 J[10,14](PSO) 1.418 1.140 -0.778 iso= 0.593 J[10,14](FC) 0.144 0.144 0.144 iso= 0.144 J[10,14](SD) -0.007 0.007 -0.003 iso= -0.001 J[10,14](SD/FC) -0.041 0.035 0.006 iso= -0.000 --------------- --------------- --------------- --------------- J[10,14](Total) 0.072 0.133 0.231 iso= 0.145 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7007 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.1910 -0.8049 0.6874 -0.0856 0.8939 -0.3232 -0.8940 0.7548 0.0199 Paramagnetic contribution to J (Hz): -0.1231 0.7275 -0.7072 0.0057 -0.8984 0.3367 0.8856 -0.7463 -0.0800 Fermi-contact contribution to J (Hz): 0.0127 0.0000 0.0000 0.0000 0.0127 0.0000 0.0000 0.0000 0.0127 Spin-dipolar contribution to J (Hz): 0.0205 -0.0059 0.0038 -0.0161 0.0032 -0.0135 -0.0055 0.0053 0.0338 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0204 -0.0347 0.0065 -0.0347 0.0144 -0.0013 0.0065 -0.0013 0.0064 Total spin-spin coupling tensor J (Hz): 0.0807 -0.1179 -0.0096 -0.1306 0.0259 -0.0013 -0.0074 0.0125 -0.0071 Diagonalized JT*J matrix: J[10,16](DSO) -0.009 0.251 0.862 iso= 0.368 J[10,16](PSO) -0.052 -0.306 -0.744 iso= -0.367 J[10,16](FC) 0.013 0.013 0.013 iso= 0.013 J[10,16](SD) 0.034 -0.002 0.025 iso= 0.019 J[10,16](SD/FC) 0.006 -0.030 0.024 iso= 0.000 --------------- --------------- --------------- --------------- J[10,16](Total) -0.008 -0.073 0.180 iso= 0.033 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3874 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.9870 0.3340 -0.5839 0.5473 -2.0852 -0.9582 -1.6933 -2.1101 0.0044 Paramagnetic contribution to J (Hz): 2.9021 -0.3029 0.5034 -0.5085 2.0570 0.8465 1.6003 1.9850 0.1139 Fermi-contact contribution to J (Hz): 1.6387 0.0000 0.0000 0.0000 1.6387 0.0000 0.0000 0.0000 1.6387 Spin-dipolar contribution to J (Hz): 0.0066 -0.0027 0.0177 -0.0104 -0.0001 0.0238 -0.0153 0.0003 -0.0137 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0826 -0.1740 0.0760 -0.1740 0.0843 0.1842 0.0760 0.1842 -0.1670 Total spin-spin coupling tensor J (Hz): 1.6430 -0.1456 0.0131 -0.1455 1.6946 0.0962 -0.0323 0.0594 1.5763 Diagonalized JT*J matrix: J[10,17](DSO) 0.173 -2.321 -2.920 iso= -1.689 J[10,17](PSO) -0.027 2.270 2.830 iso= 1.691 J[10,17](FC) 1.639 1.639 1.639 iso= 1.639 J[10,17](SD) -0.015 -0.004 0.012 iso= -0.002 J[10,17](SD/FC) -0.276 0.002 0.274 iso= -0.000 --------------- --------------- --------------- --------------- J[10,17](Total) 1.494 1.586 1.834 iso= 1.638 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8295 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.7092 0.1313 -0.3120 1.8563 0.5598 -2.8756 -0.9544 -0.9048 -1.5176 Paramagnetic contribution to J (Hz): 2.5973 -0.0754 0.2708 -1.7699 -0.4933 2.7182 0.8614 0.7271 1.4947 Fermi-contact contribution to J (Hz): -0.4489 0.0000 0.0000 0.0000 -0.4489 0.0000 0.0000 0.0000 -0.4489 Spin-dipolar contribution to J (Hz): -0.0187 -0.0207 -0.0016 -0.0118 -0.0243 0.0068 -0.0343 0.0281 -0.0419 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1702 -0.0255 0.1139 -0.0255 -0.1726 0.0996 0.1139 0.0996 0.0024 Total spin-spin coupling tensor J (Hz): -0.4093 0.0097 0.0710 0.0490 -0.5793 -0.0511 -0.0134 -0.0500 -0.5112 Diagonalized JT*J matrix: J[10,18](DSO) -2.660 0.809 -1.816 iso= -1.222 J[10,18](PSO) 2.542 -0.649 1.706 iso= 1.200 J[10,18](FC) -0.449 -0.449 -0.449 iso= -0.449 J[10,18](SD) -0.028 -0.051 -0.005 iso= -0.028 J[10,18](SD/FC) 0.194 -0.145 -0.049 iso= -0.000 --------------- --------------- --------------- --------------- J[10,18](Total) -0.400 -0.486 -0.614 iso= -0.500 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1028 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.1667 1.4306 -1.9168 -0.7912 -2.2750 0.6510 -1.8032 -1.1362 -0.7060 Paramagnetic contribution to J (Hz): 0.1940 -1.3660 1.7943 0.8187 2.1838 -0.6666 1.6681 1.0825 0.6652 Fermi-contact contribution to J (Hz): 0.1248 0.0000 0.0000 0.0000 0.1248 0.0000 0.0000 0.0000 0.1248 Spin-dipolar contribution to J (Hz): -0.0139 -0.0079 -0.0343 -0.0214 -0.0035 -0.0011 0.0437 0.0034 -0.0302 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0790 -0.0217 0.0855 -0.0217 0.0483 0.0200 0.0855 0.0200 0.0306 Total spin-spin coupling tensor J (Hz): 0.0592 0.0351 -0.0713 -0.0156 0.0784 0.0032 -0.0059 -0.0303 0.0844 Diagonalized JT*J matrix: J[10,20](DSO) -1.806 -1.613 0.271 iso= -1.049 J[10,20](PSO) 1.719 1.530 -0.206 iso= 1.014 J[10,20](FC) 0.125 0.125 0.125 iso= 0.125 J[10,20](SD) -0.018 0.001 -0.030 iso= -0.016 J[10,20](SD/FC) 0.016 0.030 -0.046 iso= -0.000 --------------- --------------- --------------- --------------- J[10,20](Total) 0.035 0.072 0.115 iso= 0.074 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0986 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.1445 1.3422 -0.9707 2.7128 -0.3267 -1.0453 0.4202 0.4585 -2.9404 Paramagnetic contribution to J (Hz): 1.1909 -1.1911 0.9315 -2.5879 0.3303 1.0148 -0.3932 -0.4276 2.8355 Fermi-contact contribution to J (Hz): -3.3775 0.0000 0.0000 0.0000 -3.3775 0.0000 0.0000 0.0000 -3.3775 Spin-dipolar contribution to J (Hz): 0.0289 0.0095 0.0011 0.0225 0.0208 -0.0226 0.0398 -0.0356 0.0327 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0469 -0.2582 0.7517 -0.2582 -0.4420 0.2595 0.7517 0.2595 0.4891 Total spin-spin coupling tensor J (Hz): -3.3491 -0.0976 0.7136 -0.1108 -3.7952 0.2063 0.8184 0.2547 -2.9606 Diagonalized JT*J matrix: J[10,21](DSO) -2.392 -2.512 0.492 iso= -1.471 J[10,21](PSO) 2.349 2.405 -0.397 iso= 1.452 J[10,21](FC) -3.378 -3.378 -3.378 iso= -3.378 J[10,21](SD) 0.049 -0.010 0.044 iso= 0.027 J[10,21](SD/FC) 1.017 -0.147 -0.870 iso= 0.000 --------------- --------------- --------------- --------------- J[10,21](Total) -2.355 -3.641 -4.109 iso= -3.368 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1992 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.7010 2.1127 -1.3456 0.1489 -2.3200 -0.1365 0.3422 0.2924 -2.8436 Paramagnetic contribution to J (Hz): -0.5444 -2.0279 1.3023 -0.0396 2.2456 0.1266 -0.3544 -0.2670 2.7356 Fermi-contact contribution to J (Hz): -1.6150 0.0000 0.0000 0.0000 -1.6150 0.0000 0.0000 0.0000 -1.6150 Spin-dipolar contribution to J (Hz): 0.0085 0.0111 -0.0079 0.0164 -0.0121 0.0006 -0.0359 -0.0057 0.0381 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1211 -0.2173 0.4068 -0.2173 -0.1358 0.1619 0.4068 0.1619 0.2570 Total spin-spin coupling tensor J (Hz): -1.5709 -0.1214 0.3555 -0.0915 -1.8372 0.1526 0.3586 0.1815 -1.4279 Diagonalized JT*J matrix: J[10,22](DSO) -1.856 -2.044 -0.563 iso= -1.488 J[10,22](PSO) 1.833 1.979 0.625 iso= 1.479 J[10,22](FC) -1.615 -1.615 -1.615 iso= -1.615 J[10,22](SD) 0.007 -0.001 0.029 iso= 0.012 J[10,22](SD/FC) 0.502 0.016 -0.518 iso= 0.000 --------------- --------------- --------------- --------------- J[10,22](Total) -1.129 -1.666 -2.041 iso= -1.612 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4269 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.2316 2.2413 -0.6886 0.1355 -0.9265 -0.0888 5.6698 3.5188 -1.7389 Paramagnetic contribution to J (Hz): -1.8048 -2.0158 1.6147 0.2115 0.4499 0.6832 -5.1567 -3.1752 1.0458 Fermi-contact contribution to J (Hz): 10.8047 0.0000 0.0000 0.0000 10.8047 0.0000 0.0000 0.0000 10.8047 Spin-dipolar contribution to J (Hz): 0.0989 0.2339 -0.2724 -0.0043 -0.1099 -0.2053 0.4608 0.1727 0.0216 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2239 -0.0859 -0.2128 -0.0859 0.1117 -0.0720 -0.2128 -0.0720 0.1118 Total spin-spin coupling tensor J (Hz): 11.1066 0.3735 0.4408 0.2569 10.3298 0.3171 0.7611 0.4442 10.2451 Diagonalized JT*J matrix: J[10,23](DSO) -3.454 -1.085 4.106 iso= -0.145 J[10,23](PSO) 2.266 0.597 -3.172 iso= -0.103 J[10,23](FC) 10.805 10.805 10.805 iso= 10.805 J[10,23](SD) -0.002 -0.175 0.188 iso= 0.004 J[10,23](SD/FC) 0.219 0.124 -0.344 iso= -0.000 --------------- --------------- --------------- --------------- J[10,23](Total) 9.833 10.265 11.583 iso= 10.561 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4399 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.7270 -4.2842 -1.1018 -0.7670 0.5700 0.2470 3.7017 -4.0954 -1.5189 Paramagnetic contribution to J (Hz): -1.2393 3.6982 1.4109 0.2424 -0.6816 -0.4796 -3.3598 3.9123 1.2144 Fermi-contact contribution to J (Hz): 6.2751 0.0000 0.0000 0.0000 6.2751 0.0000 0.0000 0.0000 6.2751 Spin-dipolar contribution to J (Hz): 0.2092 -0.0995 0.0229 -0.1281 0.1271 0.1633 0.0664 -0.0049 0.1803 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.3437 -0.0972 0.4183 -0.0972 0.0440 -0.5818 0.4183 -0.5818 0.2991 Total spin-spin coupling tensor J (Hz): 6.6284 -0.7827 0.7503 -0.7499 6.3345 -0.6511 0.8266 -0.7698 6.4501 Diagonalized JT*J matrix: J[11,12](DSO) -2.219 -1.154 4.152 iso= 0.259 J[11,12](PSO) 1.775 0.875 -3.357 iso= -0.235 J[11,12](FC) 6.275 6.275 6.275 iso= 6.275 J[11,12](SD) 0.177 0.102 0.237 iso= 0.172 J[11,12](SD/FC) -0.336 -0.349 0.685 iso= -0.000 --------------- --------------- --------------- --------------- J[11,12](Total) 5.672 5.749 7.992 iso= 6.471 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6700 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.1492 -1.7123 -1.4643 -0.5411 -1.1291 0.9381 -2.1626 2.7186 -0.3292 Paramagnetic contribution to J (Hz): 2.1426 1.5934 1.2494 0.4431 1.0678 -0.7779 1.9854 -2.6017 0.3615 Fermi-contact contribution to J (Hz): -1.5888 0.0000 0.0000 0.0000 -1.5888 0.0000 0.0000 0.0000 -1.5888 Spin-dipolar contribution to J (Hz): -0.0433 -0.0060 0.0238 0.0615 -0.0180 -0.0274 0.0033 0.0002 -0.0285 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1521 -0.1151 -0.0941 -0.1151 0.1428 0.1483 -0.0941 0.1483 -0.2945 Total spin-spin coupling tensor J (Hz): -1.4866 -0.2400 -0.2852 -0.1516 -1.5253 0.2811 -0.2679 0.2654 -1.8795 Diagonalized JT*J matrix: J[11,13](DSO) 1.541 -2.719 -2.430 iso= -1.202 J[11,13](PSO) -1.282 2.573 2.281 iso= 1.191 J[11,13](FC) -1.589 -1.589 -1.589 iso= -1.589 J[11,13](SD) -0.069 -0.002 -0.019 iso= -0.030 J[11,13](SD/FC) 0.286 0.035 -0.320 iso= 0.000 --------------- --------------- --------------- --------------- J[11,13](Total) -1.113 -1.702 -2.077 iso= -1.630 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6701 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.2509 -1.7381 -0.8180 -0.2677 -0.4608 0.2211 1.0384 -0.6991 -1.2664 Paramagnetic contribution to J (Hz): -0.1386 1.6653 0.8234 0.1794 0.4336 -0.2285 -1.0293 0.6888 1.2058 Fermi-contact contribution to J (Hz): 0.3262 0.0000 0.0000 0.0000 0.3262 0.0000 0.0000 0.0000 0.3262 Spin-dipolar contribution to J (Hz): 0.0238 0.0024 -0.0077 -0.0108 0.0096 0.0088 -0.0020 -0.0082 0.0093 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0861 0.0347 0.0362 0.0347 0.0754 -0.0221 0.0362 -0.0221 0.0106 Total spin-spin coupling tensor J (Hz): 0.3762 -0.0358 0.0339 -0.0644 0.3839 -0.0207 0.0433 -0.0405 0.2855 Diagonalized JT*J matrix: J[11,14](DSO) -1.186 -1.152 0.861 iso= -0.492 J[11,14](PSO) 1.138 1.109 -0.747 iso= 0.500 J[11,14](FC) 0.326 0.326 0.326 iso= 0.326 J[11,14](SD) 0.013 0.011 0.018 iso= 0.014 J[11,14](SD/FC) -0.022 0.036 -0.014 iso= -0.000 --------------- --------------- --------------- --------------- J[11,14](Total) 0.270 0.331 0.445 iso= 0.349 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4294 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.2783 1.3143 0.4060 0.1282 3.2877 0.5369 -1.1398 -6.5676 -0.9899 Paramagnetic contribution to J (Hz): 0.9367 -0.9812 -0.5393 0.1922 -2.7590 -0.9847 0.9411 6.0190 0.8628 Fermi-contact contribution to J (Hz): 5.2808 0.0000 0.0000 0.0000 5.2808 0.0000 0.0000 0.0000 5.2808 Spin-dipolar contribution to J (Hz): 0.0311 0.0182 -0.1056 0.1097 0.1948 0.0037 0.0241 -0.0231 0.1672 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.3089 -0.0740 -0.0140 -0.0740 0.2869 -0.4356 -0.0140 -0.4356 0.0217 Total spin-spin coupling tensor J (Hz): 4.6615 0.2772 -0.2529 0.3561 6.2912 -0.8797 -0.1885 -1.0073 5.3426 Diagonalized JT*J matrix: J[11,17](DSO) -1.397 -2.486 4.902 iso= 0.340 J[11,17](PSO) 0.971 2.090 -4.020 iso= -0.320 J[11,17](FC) 5.281 5.281 5.281 iso= 5.281 J[11,17](SD) 0.012 0.164 0.216 iso= 0.131 J[11,17](SD/FC) -0.274 -0.285 0.558 iso= -0.000 --------------- --------------- --------------- --------------- J[11,17](Total) 4.594 4.764 6.938 iso= 5.432 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0679 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.3775 -0.0589 0.3078 0.4948 2.9131 2.2759 0.1818 0.7790 -4.6116 Paramagnetic contribution to J (Hz): 5.0618 0.2549 -0.2793 -0.3210 -2.3044 -2.2003 -0.1704 -0.6948 4.2936 Fermi-contact contribution to J (Hz): 11.3738 0.0000 0.0000 0.0000 11.3738 0.0000 0.0000 0.0000 11.3738 Spin-dipolar contribution to J (Hz): 0.0593 -0.0247 0.0149 -0.0352 -0.0156 0.0049 -0.0050 0.0164 0.0439 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0870 -0.6246 0.1161 -0.6246 -0.0975 0.5271 0.1161 0.5271 0.1844 Total spin-spin coupling tensor J (Hz): 11.0304 -0.4534 0.1595 -0.4860 11.8694 0.6076 0.1225 0.6278 11.2841 Diagonalized JT*J matrix: J[11,18](DSO) -3.951 -4.946 1.821 iso= -2.359 J[11,18](PSO) 3.929 4.613 -1.491 iso= 2.350 J[11,18](FC) 11.374 11.374 11.374 iso= 11.374 J[11,18](SD) 0.006 0.059 0.022 iso= 0.029 J[11,18](SD/FC) -0.800 0.180 0.620 iso= -0.000 --------------- --------------- --------------- --------------- J[11,18](Total) 10.559 11.280 12.345 iso= 11.395 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8330 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.9309 3.0331 0.9691 1.3297 -0.0873 0.7222 -0.8218 -0.9305 -2.7200 Paramagnetic contribution to J (Hz): 1.0213 -2.8371 -0.9762 -1.0932 0.1161 -0.7427 0.8275 0.9356 2.5617 Fermi-contact contribution to J (Hz): -0.5714 0.0000 0.0000 0.0000 -0.5714 0.0000 0.0000 0.0000 -0.5714 Spin-dipolar contribution to J (Hz): -0.0181 -0.0137 0.0096 0.0084 -0.0149 0.0069 -0.0230 -0.0029 0.0173 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0231 -0.1093 -0.0020 -0.1093 -0.1118 -0.0927 -0.0020 -0.0927 0.1349 Total spin-spin coupling tensor J (Hz): -0.5221 0.0731 0.0005 0.1356 -0.6692 -0.1062 -0.0192 -0.0904 -0.5775 Diagonalized JT*J matrix: J[11,19](DSO) 0.687 -2.321 -2.104 iso= -1.246 J[11,19](PSO) -0.489 2.217 1.971 iso= 1.233 J[11,19](FC) -0.571 -0.571 -0.571 iso= -0.571 J[11,19](SD) -0.009 -0.002 -0.004 iso= -0.005 J[11,19](SD/FC) -0.059 0.113 -0.053 iso= -0.000 --------------- --------------- --------------- --------------- J[11,19](Total) -0.442 -0.564 -0.762 iso= -0.590 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6539 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.2749 3.8147 1.7264 -1.6265 0.3565 -0.1391 -0.8781 -0.8916 0.7885 Paramagnetic contribution to J (Hz): -2.7517 -3.4934 -1.6832 1.8596 -0.5965 0.1565 0.8569 0.8824 -1.1104 Fermi-contact contribution to J (Hz): -0.3110 0.0000 0.0000 0.0000 -0.3110 0.0000 0.0000 0.0000 -0.3110 Spin-dipolar contribution to J (Hz): 0.0624 -0.0450 -0.0242 0.0706 0.0274 0.0189 0.0191 0.0306 0.0060 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.5346 0.2626 0.0763 0.2626 -0.3166 -0.0748 0.0763 -0.0748 -0.2180 Total spin-spin coupling tensor J (Hz): 0.8093 0.5388 0.0953 0.5663 -0.8401 -0.0385 0.0742 -0.0534 -0.8450 Diagonalized JT*J matrix: J[11,20](DSO) 1.087 3.577 -0.244 iso= 1.473 J[11,20](PSO) -1.394 -3.001 -0.063 iso= -1.486 J[11,20](FC) -0.311 -0.311 -0.311 iso= -0.311 J[11,20](SD) -0.008 0.067 0.037 iso= 0.032 J[11,20](SD/FC) -0.178 0.577 -0.399 iso= 0.000 --------------- --------------- --------------- --------------- J[11,20](Total) -0.803 0.909 -0.981 iso= -0.292 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3770 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.3386 1.4040 1.0251 1.1387 -0.3329 1.7709 0.6512 1.5611 -1.6598 Paramagnetic contribution to J (Hz): 2.3329 -1.2884 -0.9343 -1.0376 0.3445 -1.6703 -0.5521 -1.4615 1.6272 Fermi-contact contribution to J (Hz): 6.0932 0.0000 0.0000 0.0000 6.0932 0.0000 0.0000 0.0000 6.0932 Spin-dipolar contribution to J (Hz): -0.0014 -0.0242 0.0028 -0.0195 -0.0140 0.0073 -0.0051 -0.0050 -0.0266 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0411 -0.1168 -0.0495 -0.1168 0.0288 -0.0358 -0.0495 -0.0358 -0.0699 Total spin-spin coupling tensor J (Hz): 6.1271 -0.0254 0.0441 -0.0352 6.1197 0.0721 0.0445 0.0587 5.9640 Diagonalized JT*J matrix: J[11,21](DSO) -2.746 0.691 -2.276 iso= -1.444 J[11,21](PSO) 2.634 -0.506 2.177 iso= 1.435 J[11,21](FC) 6.093 6.093 6.093 iso= 6.093 J[11,21](SD) -0.028 -0.027 0.013 iso= -0.014 J[11,21](SD/FC) -0.026 -0.121 0.148 iso= 0.000 --------------- --------------- --------------- --------------- J[11,21](Total) 5.927 6.129 6.155 iso= 6.070 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2843 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.2422 2.2228 2.0378 -0.2319 -1.4816 0.1170 0.7091 1.1734 -0.8969 Paramagnetic contribution to J (Hz): 0.3099 -2.1589 -1.9246 0.3142 1.4059 -0.0553 -0.6023 -1.1306 0.8662 Fermi-contact contribution to J (Hz): 3.0373 0.0000 0.0000 0.0000 3.0373 0.0000 0.0000 0.0000 3.0373 Spin-dipolar contribution to J (Hz): -0.0196 -0.0017 0.0087 -0.0244 0.0005 0.0028 -0.0091 0.0050 -0.0202 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0687 -0.0576 0.0386 -0.0576 0.0762 -0.0313 0.0386 -0.0313 -0.0074 Total spin-spin coupling tensor J (Hz): 3.0166 0.0045 0.1605 0.0004 3.0383 0.0331 0.1363 0.0165 2.9791 Diagonalized JT*J matrix: J[11,22](DSO) -1.940 -1.824 1.143 iso= -0.874 J[11,22](PSO) 1.844 1.725 -0.987 iso= 0.861 J[11,22](FC) 3.037 3.037 3.037 iso= 3.037 J[11,22](SD) -0.022 0.004 -0.022 iso= -0.013 J[11,22](SD/FC) -0.074 0.095 -0.021 iso= -0.000 --------------- --------------- --------------- --------------- J[11,22](Total) 2.847 3.037 3.150 iso= 3.011 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0481 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.5597 0.8085 1.1500 -0.2240 -2.5494 -0.1600 0.8733 2.3686 0.8623 Paramagnetic contribution to J (Hz): 2.4964 -0.7732 -1.0861 0.2559 2.4671 0.1544 -0.7287 -2.2888 -0.7641 Fermi-contact contribution to J (Hz): -2.9481 0.0000 0.0000 0.0000 -2.9481 0.0000 0.0000 0.0000 -2.9481 Spin-dipolar contribution to J (Hz): 0.0542 0.0392 -0.0141 0.0092 0.0012 -0.0055 0.0081 0.0043 0.0535 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.6537 0.4607 -0.0959 0.4607 0.0648 0.0254 -0.0959 0.0254 -0.7185 Total spin-spin coupling tensor J (Hz): -2.3035 0.5352 -0.0462 0.5018 -2.9643 0.0142 0.0567 0.1094 -3.5149 Diagonalized JT*J matrix: J[11,23](DSO) -2.208 -2.499 0.460 iso= -1.416 J[11,23](PSO) 2.176 2.393 -0.370 iso= 1.400 J[11,23](FC) -2.948 -2.948 -2.948 iso= -2.948 J[11,23](SD) 0.062 -0.004 0.051 iso= 0.036 J[11,23](SD/FC) 0.899 -0.181 -0.718 iso= 0.000 --------------- --------------- --------------- --------------- J[11,23](Total) -2.019 -3.239 -3.525 iso= -2.928 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0998 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -6.1896 0.3275 -0.1456 0.3767 -4.7082 1.1720 0.1717 1.0857 2.4246 Paramagnetic contribution to J (Hz): 5.7126 -0.3489 -0.3535 -0.3823 4.4465 -1.0157 -0.5935 -0.9658 -2.7368 Fermi-contact contribution to J (Hz): 16.1782 0.0000 0.0000 0.0000 16.1782 0.0000 0.0000 0.0000 16.1782 Spin-dipolar contribution to J (Hz): 0.3661 -0.1346 -0.0329 -0.1239 0.0013 0.0421 0.0292 0.0265 0.2047 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.6085 0.4629 0.9362 0.4629 0.2534 -0.3098 0.9362 -0.3098 0.3548 Total spin-spin coupling tensor J (Hz): 15.4588 0.3069 0.4042 0.3335 16.1713 -0.1113 0.5436 -0.1634 16.4255 Diagonalized JT*J matrix: J[12,13](DSO) -4.855 -4.790 1.171 iso= -2.824 J[12,13](PSO) 4.753 4.502 -1.832 iso= 2.474 J[12,13](FC) 16.178 16.178 16.178 iso= 16.178 J[12,13](SD) 0.389 -0.044 0.227 iso= 0.191 J[12,13](SD/FC) -1.318 0.443 0.875 iso= -0.000 --------------- --------------- --------------- --------------- J[12,13](Total) 15.147 16.290 16.619 iso= 16.018 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4545 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.9121 -0.9698 -3.9269 -0.0607 1.9699 0.8861 1.8844 -0.8307 0.0644 Paramagnetic contribution to J (Hz): -2.2977 0.6295 3.6378 -0.2906 -2.2380 -0.8062 -2.2492 0.9329 -0.4850 Fermi-contact contribution to J (Hz): -0.6344 0.0000 0.0000 0.0000 -0.6344 0.0000 0.0000 0.0000 -0.6344 Spin-dipolar contribution to J (Hz): 0.0340 0.0068 0.1287 -0.0350 -0.0113 -0.0324 -0.1359 0.0490 0.0308 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.5875 -0.2639 -0.3710 -0.2639 -0.0555 0.0517 -0.3710 0.0517 -0.5325 Total spin-spin coupling tensor J (Hz): 0.6015 -0.5974 -0.5315 -0.6502 -0.9693 0.0992 -0.8717 0.2029 -1.5567 Diagonalized JT*J matrix: J[12,14](DSO) 3.255 1.805 -0.113 iso= 1.649 J[12,14](PSO) -2.497 -2.189 -0.334 iso= -1.674 J[12,14](FC) -0.634 -0.634 -0.634 iso= -0.634 J[12,14](SD) 0.041 -0.016 0.028 iso= 0.018 J[12,14](SD/FC) 0.715 -0.139 -0.576 iso= -0.000 --------------- --------------- --------------- --------------- J[12,14](Total) 0.880 -1.175 -1.630 iso= -0.641 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7649 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.3010 -0.6401 -2.0817 -0.3097 -1.0484 0.6897 0.0076 0.0575 -0.9020 Paramagnetic contribution to J (Hz): 0.3902 0.5868 2.0300 0.2566 1.0113 -0.6600 -0.0685 -0.0242 0.9372 Fermi-contact contribution to J (Hz): 0.7662 0.0000 0.0000 0.0000 0.7662 0.0000 0.0000 0.0000 0.7662 Spin-dipolar contribution to J (Hz): -0.0883 -0.0095 -0.2384 0.0560 0.0006 0.0614 0.2199 -0.0860 -0.0979 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0191 0.0753 0.2703 0.0753 0.0636 -0.1148 0.2703 -0.1148 -0.0440 Total spin-spin coupling tensor J (Hz): 0.7479 0.0125 -0.0199 0.0782 0.7932 -0.0237 0.4293 -0.1674 0.6594 Diagonalized JT*J matrix: J[12,15](DSO) 0.299 -1.261 -1.289 iso= -0.750 J[12,15](PSO) -0.187 1.204 1.321 iso= 0.780 J[12,15](FC) 0.766 0.766 0.766 iso= 0.766 J[12,15](SD) -0.093 0.007 -0.099 iso= -0.062 J[12,15](SD/FC) -0.311 0.104 0.207 iso= 0.000 --------------- --------------- --------------- --------------- J[12,15](Total) 0.475 0.819 0.907 iso= 0.733 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6804 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.0334 -0.1575 -1.2474 -0.1066 -1.6541 0.7238 -0.9490 0.6391 0.3732 Paramagnetic contribution to J (Hz): 2.0562 0.1211 1.1965 0.0702 1.6026 -0.6819 0.8978 -0.5965 -0.2715 Fermi-contact contribution to J (Hz): 0.7591 0.0000 0.0000 0.0000 0.7591 0.0000 0.0000 0.0000 0.7591 Spin-dipolar contribution to J (Hz): 0.2031 -0.0601 0.0288 -0.0661 0.0189 0.0197 -0.0128 0.0433 0.2358 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.4817 0.2216 0.2731 0.2216 0.0398 -0.0389 0.2731 -0.0389 0.4423 Total spin-spin coupling tensor J (Hz): 0.5032 0.1251 0.2509 0.1191 0.7664 0.0227 0.2090 0.0471 1.5389 Diagonalized JT*J matrix: J[12,16](DSO) -1.430 -1.810 -0.075 iso= -1.105 J[12,16](PSO) 1.489 1.741 0.157 iso= 1.129 J[12,16](FC) 0.759 0.759 0.759 iso= 0.759 J[12,16](SD) 0.224 -0.005 0.239 iso= 0.153 J[12,16](SD/FC) -0.624 0.114 0.511 iso= 0.000 --------------- --------------- --------------- --------------- J[12,16](Total) 0.418 0.798 1.592 iso= 0.936 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.7554 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.6879 0.4271 2.1377 1.0658 1.2299 0.8778 -3.2783 -0.7280 -0.5831 Paramagnetic contribution to J (Hz): -2.1973 -0.1732 -2.2205 -0.8177 -1.4532 -0.8952 3.1572 0.7114 0.2824 Fermi-contact contribution to J (Hz): -0.1440 0.0000 0.0000 0.0000 -0.1440 0.0000 0.0000 0.0000 -0.1440 Spin-dipolar contribution to J (Hz): 0.0827 0.0782 -0.0733 0.0024 -0.0208 0.0000 0.0646 0.0138 0.0606 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2260 0.0792 -0.0394 0.0792 0.0215 0.0399 -0.0394 0.0399 -0.2474 Total spin-spin coupling tensor J (Hz): 0.6553 0.4113 -0.1955 0.3297 -0.3667 0.0225 -0.0960 0.0370 -0.6316 Diagonalized JT*J matrix: J[12,17](DSO) 0.910 -0.242 2.667 iso= 1.112 J[12,17](PSO) -1.200 0.047 -2.215 iso= -1.123 J[12,17](FC) -0.144 -0.144 -0.144 iso= -0.144 J[12,17](SD) -0.018 0.054 0.086 iso= 0.041 J[12,17](SD/FC) -0.002 -0.162 0.164 iso= 0.000 --------------- --------------- --------------- --------------- J[12,17](Total) -0.453 -0.447 0.557 iso= -0.114 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1469 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.4278 0.3638 2.1648 3.3197 0.2921 2.8170 0.7883 0.4083 -0.5269 Paramagnetic contribution to J (Hz): 0.6029 -0.0808 -1.9896 -3.0290 -0.3467 -2.6998 -0.6445 -0.3253 0.3998 Fermi-contact contribution to J (Hz): -0.1597 0.0000 0.0000 0.0000 -0.1597 0.0000 0.0000 0.0000 -0.1597 Spin-dipolar contribution to J (Hz): -0.0286 0.0146 0.0612 0.0226 -0.0076 0.0098 -0.0102 -0.0398 0.0340 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2310 -0.1261 0.0215 -0.1261 0.0302 0.1184 0.0215 0.1184 0.2009 Total spin-spin coupling tensor J (Hz): -0.2442 0.1713 0.2578 0.1871 -0.1916 0.2454 0.1550 0.1615 -0.0518 Diagonalized JT*J matrix: J[12,18](DSO) 2.794 -1.505 -1.952 iso= -0.221 J[12,18](PSO) -2.411 1.322 1.745 iso= 0.219 J[12,18](FC) -0.160 -0.160 -0.160 iso= -0.160 J[12,18](SD) 0.007 0.040 -0.049 iso= -0.001 J[12,18](SD/FC) -0.114 0.085 0.029 iso= 0.000 --------------- --------------- --------------- --------------- J[12,18](Total) 0.116 -0.217 -0.386 iso= -0.163 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5798 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.8059 0.0938 1.7248 -1.1822 -1.1180 -0.4354 -0.5074 -0.0023 -1.3266 Paramagnetic contribution to J (Hz): -0.6659 -0.1128 -1.6887 1.1675 1.0405 0.4317 0.5515 -0.0067 1.2637 Fermi-contact contribution to J (Hz): -0.0138 0.0000 0.0000 0.0000 -0.0138 0.0000 0.0000 0.0000 -0.0138 Spin-dipolar contribution to J (Hz): 0.0201 -0.0038 0.0097 -0.0031 0.0035 0.0010 -0.0118 -0.0038 0.0154 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0508 -0.0437 0.0195 -0.0437 0.0302 -0.0184 0.0195 -0.0184 0.0206 Total spin-spin coupling tensor J (Hz): 0.0956 -0.0665 0.0653 -0.0615 -0.0575 -0.0212 0.0519 -0.0313 -0.0407 Diagonalized JT*J matrix: J[12,20](DSO) -1.402 -1.250 1.014 iso= -0.546 J[12,20](PSO) 1.346 1.190 -0.897 iso= 0.546 J[12,20](FC) -0.014 -0.014 -0.014 iso= -0.014 J[12,20](SD) 0.017 0.003 0.019 iso= 0.013 J[12,20](SD/FC) -0.009 -0.010 0.018 iso= -0.000 --------------- --------------- --------------- --------------- J[12,20](Total) -0.061 -0.081 0.140 iso= -0.001 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1415 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.4227 0.2368 3.8024 0.2100 -4.6822 -0.4174 3.5581 -0.3579 -0.0493 Paramagnetic contribution to J (Hz): 3.4609 -0.2806 -3.4892 -0.2508 4.4150 0.3426 -3.2284 0.2783 -0.0856 Fermi-contact contribution to J (Hz): 11.7013 0.0000 0.0000 0.0000 11.7013 0.0000 0.0000 0.0000 11.7013 Spin-dipolar contribution to J (Hz): -0.0851 0.0242 -0.0665 0.0262 0.0227 0.0063 -0.0586 0.0027 -0.0638 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.6674 0.2983 -0.2399 0.2983 0.3426 0.0612 -0.2399 0.0612 0.3248 Total spin-spin coupling tensor J (Hz): 10.9870 0.2787 0.0068 0.2838 11.7993 -0.0073 0.0312 -0.0157 11.8274 Diagonalized JT*J matrix: J[13,14](DSO) -3.833 0.216 -4.538 iso= -2.718 J[13,14](PSO) 3.852 -0.332 4.271 iso= 2.597 J[13,14](FC) 11.701 11.701 11.701 iso= 11.701 J[13,14](SD) -0.087 -0.069 0.029 iso= -0.042 J[13,14](SD/FC) -0.735 0.311 0.424 iso= 0.000 --------------- --------------- --------------- --------------- J[13,14](Total) 10.899 11.827 11.888 iso= 11.538 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8221 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.4570 -0.5672 2.3068 -0.8662 -2.4037 -0.7221 0.4468 -0.1497 -2.6682 Paramagnetic contribution to J (Hz): -0.3329 0.4883 -2.3054 0.7859 2.2930 0.7100 -0.4639 0.1426 2.4604 Fermi-contact contribution to J (Hz): -0.6939 0.0000 0.0000 0.0000 -0.6939 0.0000 0.0000 0.0000 -0.6939 Spin-dipolar contribution to J (Hz): -0.0137 0.0122 0.0550 -0.0058 -0.0047 -0.0164 -0.0538 0.0164 -0.0056 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.3340 0.1582 -0.1870 0.1582 0.2288 0.0288 -0.1870 0.0288 0.1048 Total spin-spin coupling tensor J (Hz): -0.9177 0.0915 -0.1305 0.0721 -0.5805 0.0004 -0.2579 0.0382 -0.8026 Diagonalized JT*J matrix: J[13,15](DSO) -2.559 -3.003 0.947 iso= -1.538 J[13,15](PSO) 2.425 2.909 -0.913 iso= 1.474 J[13,15](FC) -0.694 -0.694 -0.694 iso= -0.694 J[13,15](SD) -0.004 -0.009 -0.011 iso= -0.008 J[13,15](SD/FC) 0.274 0.128 -0.402 iso= -0.000 --------------- --------------- --------------- --------------- J[13,15](Total) -0.558 -0.669 -1.074 iso= -0.767 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5390 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.7033 -0.0643 1.9692 -0.9490 1.6423 -0.8645 -3.4992 0.8165 -0.1734 Paramagnetic contribution to J (Hz): -2.1414 -0.2762 -2.3230 0.6250 -1.8846 0.9667 3.2520 -0.7495 -0.2382 Fermi-contact contribution to J (Hz): -0.6221 0.0000 0.0000 0.0000 -0.6221 0.0000 0.0000 0.0000 -0.6221 Spin-dipolar contribution to J (Hz): 0.0362 -0.0314 -0.1143 0.0048 -0.0040 0.0430 0.1157 -0.0246 0.0489 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.4768 -0.2254 -0.3300 -0.2254 -0.0149 0.0375 -0.3300 0.0375 -0.4623 Total spin-spin coupling tensor J (Hz): 0.4527 -0.5974 -0.7980 -0.5447 -0.8835 0.1827 -0.4615 0.0799 -1.4471 Diagonalized JT*J matrix: J[13,16](DSO) 2.979 1.486 -0.293 iso= 1.391 J[13,16](PSO) -2.263 -1.845 -0.156 iso= -1.421 J[13,16](FC) -0.622 -0.622 -0.622 iso= -0.622 J[13,16](SD) 0.040 -0.009 0.050 iso= 0.027 J[13,16](SD/FC) 0.599 -0.089 -0.511 iso= -0.000 --------------- --------------- --------------- --------------- J[13,16](Total) 0.733 -1.079 -1.532 iso= -0.626 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4712 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.7568 -0.1689 -1.4615 0.3726 -1.7913 -0.4224 -1.6425 0.2100 0.6392 Paramagnetic contribution to J (Hz): 1.7766 0.1853 1.3467 -0.3632 1.7076 0.4224 1.5241 -0.2238 -0.5697 Fermi-contact contribution to J (Hz): 0.0730 0.0000 0.0000 0.0000 0.0730 0.0000 0.0000 0.0000 0.0730 Spin-dipolar contribution to J (Hz): -0.0202 -0.0360 0.0442 0.0069 -0.0032 -0.0138 -0.0104 -0.0037 -0.0001 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1653 0.0051 0.0505 0.0051 0.0348 -0.0142 0.0505 -0.0142 0.1306 Total spin-spin coupling tensor J (Hz): -0.0926 -0.0145 -0.0202 0.0214 0.0208 -0.0280 -0.0784 -0.0316 0.2730 Diagonalized JT*J matrix: J[13,17](DSO) -1.793 -2.404 1.288 iso= -0.970 J[13,17](PSO) 1.711 2.362 -1.159 iso= 0.972 J[13,17](FC) 0.073 0.073 0.073 iso= 0.073 J[13,17](SD) 0.000 -0.014 -0.010 iso= -0.008 J[13,17](SD/FC) 0.023 -0.103 0.080 iso= 0.000 --------------- --------------- --------------- --------------- J[13,17](Total) 0.014 -0.085 0.273 iso= 0.067 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.4839 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.0912 -0.0823 -1.8915 1.9157 0.4876 -2.1761 -0.1987 0.1176 1.1438 Paramagnetic contribution to J (Hz): 0.0092 0.1596 1.7059 -1.7963 -0.5986 2.0913 0.0091 -0.2220 -1.1424 Fermi-contact contribution to J (Hz): 0.1097 0.0000 0.0000 0.0000 0.1097 0.0000 0.0000 0.0000 0.1097 Spin-dipolar contribution to J (Hz): 0.0466 0.0158 -0.0415 0.0054 0.0206 0.0054 -0.0101 0.0178 -0.0028 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0941 0.0888 -0.0446 0.0888 0.0594 -0.0940 -0.0446 -0.0940 0.0347 Total spin-spin coupling tensor J (Hz): 0.1625 0.1818 -0.2718 0.2135 0.0786 -0.1733 -0.2444 -0.1805 0.1431 Diagonalized JT*J matrix: J[13,18](DSO) -0.359 -0.449 2.530 iso= 0.574 J[13,18](PSO) 0.208 0.315 -2.254 iso= -0.577 J[13,18](FC) 0.110 0.110 0.110 iso= 0.110 J[13,18](SD) 0.027 -0.005 0.042 iso= 0.021 J[13,18](SD/FC) -0.052 -0.078 0.130 iso= 0.000 --------------- --------------- --------------- --------------- J[13,18](Total) -0.066 -0.107 0.557 iso= 0.128 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6862 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.7461 -0.1452 -1.0425 1.4875 0.0736 -0.4008 0.5444 0.0073 -0.2367 Paramagnetic contribution to J (Hz): -0.6430 0.1843 1.0381 -1.4533 -0.1320 0.3958 -0.5492 -0.0156 0.1696 Fermi-contact contribution to J (Hz): -0.0398 0.0000 0.0000 0.0000 -0.0398 0.0000 0.0000 0.0000 -0.0398 Spin-dipolar contribution to J (Hz): -0.0024 0.0020 -0.0076 0.0005 -0.0070 0.0084 0.0039 0.0100 0.0058 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1138 0.1436 -0.0262 0.1436 0.0716 -0.0313 -0.0262 -0.0313 0.0422 Total spin-spin coupling tensor J (Hz): -0.0528 0.1847 -0.0382 0.1784 -0.0336 -0.0279 -0.0271 -0.0295 -0.0590 Diagonalized JT*J matrix: J[13,21](DSO) -0.311 1.171 -0.277 iso= 0.194 J[13,21](PSO) 0.246 -1.111 0.259 iso= -0.202 J[13,21](FC) -0.040 -0.040 -0.040 iso= -0.040 J[13,21](SD) 0.008 -0.005 -0.007 iso= -0.001 J[13,21](SD/FC) 0.029 0.131 -0.160 iso= -0.000 --------------- --------------- --------------- --------------- J[13,21](Total) -0.068 0.146 -0.224 iso= -0.048 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0047 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.8338 -0.4296 -0.8480 -0.3892 0.2439 0.1660 2.0874 -0.6081 -0.3349 Paramagnetic contribution to J (Hz): -0.6876 0.3831 0.9349 0.3272 -0.3182 -0.2072 -2.0008 0.5780 0.2811 Fermi-contact contribution to J (Hz): 0.0426 0.0000 0.0000 0.0000 0.0426 0.0000 0.0000 0.0000 0.0426 Spin-dipolar contribution to J (Hz): -0.0199 -0.0269 0.0071 0.0503 0.0153 0.0173 -0.0047 0.0013 -0.0152 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0538 -0.0428 0.0704 -0.0428 -0.0350 -0.0095 0.0704 -0.0095 -0.0187 Total spin-spin coupling tensor J (Hz): 0.2226 -0.1162 0.1645 -0.0545 -0.0514 -0.0335 0.1524 -0.0383 -0.0452 Diagonalized JT*J matrix: J[13,23](DSO) 0.030 -0.582 1.295 iso= 0.248 J[13,23](PSO) -0.119 0.503 -1.109 iso= -0.242 J[13,23](FC) 0.043 0.043 0.043 iso= 0.043 J[13,23](SD) 0.021 -0.017 -0.023 iso= -0.007 J[13,23](SD/FC) -0.044 -0.063 0.108 iso= 0.000 --------------- --------------- --------------- --------------- J[13,23](Total) -0.069 -0.118 0.313 iso= 0.042 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4679 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.6150 -1.3979 -6.6590 -0.3093 -1.1302 2.3163 0.0335 0.2524 -0.0052 Paramagnetic contribution to J (Hz): 0.3823 1.2063 5.9495 0.0322 0.7802 -2.0381 -1.2672 0.1890 -0.1084 Fermi-contact contribution to J (Hz): 10.6314 0.0000 0.0000 0.0000 10.6314 0.0000 0.0000 0.0000 10.6314 Spin-dipolar contribution to J (Hz): 0.0660 -0.1377 -0.4442 -0.0135 -0.1145 0.1744 0.3208 -0.0600 0.0914 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0250 0.0842 0.2751 0.0842 0.0995 -0.1262 0.2751 -0.1262 -0.1245 Total spin-spin coupling tensor J (Hz): 10.4897 -0.2451 -0.8786 -0.2065 10.2664 0.3263 -0.6378 0.2551 10.4848 Diagonalized JT*J matrix: J[14,15](DSO) -3.650 -1.606 3.506 iso= -0.583 J[14,15](PSO) 2.497 1.125 -2.568 iso= 0.351 J[14,15](FC) 10.631 10.631 10.631 iso= 10.631 J[14,15](SD) 0.018 -0.147 0.171 iso= 0.014 J[14,15](SD/FC) 0.227 0.146 -0.374 iso= 0.000 --------------- --------------- --------------- --------------- J[14,15](Total) 9.724 10.150 11.367 iso= 10.414 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1151 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -6.0120 0.1857 -0.4778 0.3088 -5.0066 1.2541 0.2759 1.0310 1.7183 Paramagnetic contribution to J (Hz): 5.5555 -0.2267 -0.0719 -0.3330 4.7408 -1.0828 -0.7171 -0.8920 -2.0041 Fermi-contact contribution to J (Hz): 17.8597 0.0000 0.0000 0.0000 17.8597 0.0000 0.0000 0.0000 17.8597 Spin-dipolar contribution to J (Hz): 0.3734 -0.1227 0.0404 -0.1339 0.0001 0.0241 -0.0371 0.0485 0.1782 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.6679 0.4765 0.8428 0.4765 0.2422 -0.2572 0.8428 -0.2572 0.4256 Total spin-spin coupling tensor J (Hz): 17.1087 0.3129 0.3335 0.3185 17.8363 -0.0618 0.3645 -0.0696 18.1777 Diagonalized JT*J matrix: J[14,16](DSO) -5.269 -5.119 1.087 iso= -3.100 J[14,16](PSO) 5.128 4.818 -1.653 iso= 2.764 J[14,16](FC) 17.860 17.860 17.860 iso= 17.860 J[14,16](SD) 0.402 -0.045 0.195 iso= 0.184 J[14,16](SD/FC) -1.225 0.431 0.794 iso= -0.000 --------------- --------------- --------------- --------------- J[14,16](Total) 16.895 17.944 18.284 iso= 17.708 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9555 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.7008 -0.0616 0.8423 0.2972 -0.2022 0.0408 -1.4921 0.0889 -0.5437 Paramagnetic contribution to J (Hz): -0.5923 0.0710 -0.8711 -0.3001 0.1497 -0.0356 1.4665 -0.0848 0.4940 Fermi-contact contribution to J (Hz): -0.0183 0.0000 0.0000 0.0000 -0.0183 0.0000 0.0000 0.0000 -0.0183 Spin-dipolar contribution to J (Hz): 0.0059 0.0084 -0.0042 -0.0077 -0.0020 0.0091 0.0009 -0.0023 0.0059 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0133 -0.0020 0.0034 -0.0020 0.0078 0.0071 0.0034 0.0071 -0.0211 Total spin-spin coupling tensor J (Hz): 0.1095 0.0158 -0.0296 -0.0126 -0.0650 0.0213 -0.0212 0.0090 -0.0832 Diagonalized JT*J matrix: J[14,17](DSO) -0.182 -0.552 0.690 iso= -0.015 J[14,17](PSO) 0.140 0.514 -0.602 iso= 0.017 J[14,17](FC) -0.018 -0.018 -0.018 iso= -0.018 J[14,17](SD) 0.002 0.002 0.006 iso= 0.003 J[14,17](SD/FC) 0.009 -0.011 0.002 iso= -0.000 --------------- --------------- --------------- --------------- J[14,17](Total) -0.050 -0.066 0.077 iso= -0.013 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7381 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.5077 0.0002 1.1630 1.5345 -0.3062 0.4318 0.0806 0.0372 -0.4286 Paramagnetic contribution to J (Hz): -0.3906 0.0332 -1.1401 -1.5030 0.2447 -0.4281 -0.0651 -0.0331 0.3769 Fermi-contact contribution to J (Hz): -0.0206 0.0000 0.0000 0.0000 -0.0206 0.0000 0.0000 0.0000 -0.0206 Spin-dipolar contribution to J (Hz): -0.0021 0.0051 0.0076 -0.0080 -0.0117 -0.0018 -0.0020 -0.0029 0.0059 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0107 0.0131 0.0436 0.0131 -0.0037 0.0132 0.0436 0.0132 0.0144 Total spin-spin coupling tensor J (Hz): 0.0837 0.0516 0.0740 0.0366 -0.0975 0.0151 0.0571 0.0144 -0.0520 Diagonalized JT*J matrix: J[14,18](DSO) -0.687 -0.684 1.144 iso= -0.076 J[14,18](PSO) 0.669 0.646 -1.084 iso= 0.077 J[14,18](FC) -0.021 -0.021 -0.021 iso= -0.021 J[14,18](SD) 0.001 -0.005 -0.004 iso= -0.003 J[14,18](SD/FC) -0.033 -0.010 0.042 iso= -0.000 --------------- --------------- --------------- --------------- J[14,18](Total) -0.071 -0.074 0.079 iso= -0.022 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8799 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.0209 -0.9574 3.1467 0.4757 -6.9088 -0.0883 11.9880 -2.8217 -1.3033 Paramagnetic contribution to J (Hz): 3.0885 0.3671 -2.4063 -0.8606 5.8284 0.2653 -9.9827 2.6071 2.5760 Fermi-contact contribution to J (Hz): 2.8374 0.0000 0.0000 0.0000 2.8374 0.0000 0.0000 0.0000 2.8374 Spin-dipolar contribution to J (Hz): 0.5968 -0.4208 -1.1391 -0.0790 -0.0597 0.4857 0.9673 -0.1661 0.6551 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.3441 1.5463 0.1240 1.5463 2.9683 -0.8854 0.1240 -0.8854 -1.6240 Total spin-spin coupling tensor J (Hz): 3.1577 0.5353 -0.2747 1.0825 4.6656 -0.2227 3.0965 -1.2661 3.1411 Diagonalized JT*J matrix: J[15,16](DSO) -8.435 -6.696 4.898 iso= -3.411 J[15,16](PSO) 8.524 5.485 -2.516 iso= 3.831 J[15,16](FC) 2.837 2.837 2.837 iso= 2.837 J[15,16](SD) 0.794 -0.160 0.558 iso= 0.397 J[15,16](SD/FC) -2.120 3.567 -1.447 iso= 0.000 --------------- --------------- --------------- --------------- J[15,16](Total) 1.601 5.033 4.331 iso= 3.655 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7808 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.5030 -0.8437 -3.8531 -0.1994 -2.6347 12.5820 -0.2110 2.2731 3.3478 Paramagnetic contribution to J (Hz): 4.3305 0.2928 3.3853 -0.2872 2.9722 -10.7223 0.0371 -1.1286 -1.6138 Fermi-contact contribution to J (Hz): -13.4015 0.0000 0.0000 0.0000 -13.4015 0.0000 0.0000 0.0000 -13.4015 Spin-dipolar contribution to J (Hz): -0.1251 -0.4165 -0.0774 -0.3203 0.6791 0.3714 0.2848 -0.5049 0.7323 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 3.3145 2.2019 -0.6857 2.2019 -1.5457 0.5213 -0.6857 0.5213 -1.7684 Total spin-spin coupling tensor J (Hz): -11.3846 1.2345 -1.2308 1.3951 -13.9305 2.7525 -0.5748 1.1610 -12.7035 Diagonalized JT*J matrix: J[17,18](DSO) -5.530 8.612 -7.872 iso= -1.597 J[17,18](PSO) 4.192 -5.853 7.350 iso= 1.896 J[17,18](FC) -13.401 -13.401 -13.401 iso= -13.401 J[17,18](SD) -0.272 0.670 0.888 iso= 0.429 J[17,18](SD/FC) 4.191 -1.304 -2.886 iso= 0.000 --------------- --------------- --------------- --------------- J[17,18](Total) -10.820 -11.276 -15.923 iso= -12.673 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4988 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.2538 -0.0145 5.6891 2.1630 -1.1072 2.5898 -0.5733 0.1707 -1.5327 Paramagnetic contribution to J (Hz): -1.6431 0.1955 -5.1691 -1.9355 0.7058 -2.5040 1.0014 -0.0764 1.3111 Fermi-contact contribution to J (Hz): 4.0086 0.0000 0.0000 0.0000 4.0086 0.0000 0.0000 0.0000 4.0086 Spin-dipolar contribution to J (Hz): 0.1591 0.0552 0.0285 0.0065 0.0087 0.0161 0.0102 -0.1333 0.1295 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0340 0.2094 0.1693 0.2094 0.0564 0.2124 0.1693 0.2124 -0.0230 Total spin-spin coupling tensor J (Hz): 4.7444 0.4456 0.7178 0.4435 3.6723 0.3142 0.6077 0.1735 3.8935 Diagonalized JT*J matrix: J[17,19](DSO) -1.634 -2.788 4.036 iso= -0.129 J[17,19](PSO) 1.215 2.361 -3.202 iso= 0.125 J[17,19](FC) 4.009 4.009 4.009 iso= 4.009 J[17,19](SD) 0.026 0.118 0.153 iso= 0.099 J[17,19](SD/FC) -0.104 -0.168 0.271 iso= -0.000 --------------- --------------- --------------- --------------- J[17,19](Total) 3.511 3.532 5.268 iso= 4.103 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5446 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.5619 -1.4369 4.7261 -3.1203 0.0417 -4.2580 -0.2397 0.0524 -1.4046 Paramagnetic contribution to J (Hz): -0.2557 1.0028 -4.2549 2.6732 -0.2023 3.9928 0.6233 -0.3210 1.2626 Fermi-contact contribution to J (Hz): 2.7541 0.0000 0.0000 0.0000 2.7541 0.0000 0.0000 0.0000 2.7541 Spin-dipolar contribution to J (Hz): 0.1071 -0.0795 0.0222 -0.0559 0.0328 -0.0414 0.0532 0.1100 0.0952 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2554 -0.0934 0.0307 -0.0934 0.2140 -0.2675 0.0307 -0.2675 0.0407 Total spin-spin coupling tensor J (Hz): 2.9121 -0.6070 0.5242 -0.5964 2.8403 -0.5741 0.4676 -0.4262 2.7480 Diagonalized JT*J matrix: J[17,20](DSO) -2.148 -2.886 4.233 iso= -0.267 J[17,20](PSO) 1.751 2.506 -3.452 iso= 0.268 J[17,20](FC) 2.754 2.754 2.754 iso= 2.754 J[17,20](SD) 0.029 0.076 0.130 iso= 0.078 J[17,20](SD/FC) -0.120 -0.122 0.242 iso= -0.000 --------------- --------------- --------------- --------------- J[17,20](Total) 2.266 2.328 3.906 iso= 2.833 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8919 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.2338 -0.1583 1.6821 0.9169 -2.4125 2.4807 0.9844 -0.0379 0.6837 Paramagnetic contribution to J (Hz): 2.1677 0.2078 -1.5076 -0.8850 2.2733 -2.4260 -0.8344 0.1423 -0.5148 Fermi-contact contribution to J (Hz): -0.5215 0.0000 0.0000 0.0000 -0.5215 0.0000 0.0000 0.0000 -0.5215 Spin-dipolar contribution to J (Hz): -0.0134 0.0017 0.0079 0.0162 0.0063 -0.0080 -0.0271 -0.0208 -0.0097 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0875 -0.0200 -0.1413 -0.0200 0.0014 -0.1153 -0.1413 -0.1153 -0.0889 Total spin-spin coupling tensor J (Hz): -0.5135 0.0312 0.0411 0.0280 -0.6531 -0.0685 -0.0184 -0.0317 -0.4511 Diagonalized JT*J matrix: J[17,21](DSO) 0.144 -2.205 -1.901 iso= -1.321 J[17,21](PSO) -0.004 2.139 1.791 iso= 1.309 J[17,21](FC) -0.521 -0.521 -0.521 iso= -0.521 J[17,21](SD) -0.004 -0.008 -0.005 iso= -0.006 J[17,21](SD/FC) -0.053 0.088 -0.035 iso= -0.000 --------------- --------------- --------------- --------------- J[17,21](Total) -0.439 -0.507 -0.671 iso= -0.539 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3488 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.6173 -0.4713 3.0305 -0.3877 -2.6270 -0.6051 0.9221 -0.2546 -0.5945 Paramagnetic contribution to J (Hz): 1.6462 0.4382 -2.8526 0.3635 2.5444 0.5777 -0.7331 0.2236 0.6971 Fermi-contact contribution to J (Hz): 1.5379 0.0000 0.0000 0.0000 1.5379 0.0000 0.0000 0.0000 1.5379 Spin-dipolar contribution to J (Hz): 0.0190 -0.0059 0.0156 0.0119 0.0184 -0.0065 -0.0343 0.0042 0.0174 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0936 0.0699 -0.1204 0.0699 0.2988 0.0548 -0.1204 0.0548 -0.2051 Total spin-spin coupling tensor J (Hz): 1.4922 0.0309 0.0731 0.0576 1.7725 0.0209 0.0344 0.0279 1.4527 Diagonalized JT*J matrix: J[17,22](DSO) -2.819 0.718 -2.738 iso= -1.613 J[17,22](PSO) 2.722 -0.486 2.651 iso= 1.629 J[17,22](FC) 1.538 1.538 1.538 iso= 1.538 J[17,22](SD) 0.027 0.009 0.019 iso= 0.018 J[17,22](SD/FC) -0.053 -0.259 0.312 iso= 0.000 --------------- --------------- --------------- --------------- J[17,22](Total) 1.415 1.520 1.783 iso= 1.572 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5467 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.3159 -4.7383 -1.2210 1.8774 -2.6640 -0.0080 -2.0168 1.3284 -1.4531 Paramagnetic contribution to J (Hz): -2.5513 4.5065 1.0682 -2.0409 2.2884 0.0348 1.8173 -1.3234 1.0611 Fermi-contact contribution to J (Hz): 2.8286 0.0000 0.0000 0.0000 2.8286 0.0000 0.0000 0.0000 2.8286 Spin-dipolar contribution to J (Hz): 0.1440 -0.0358 -0.0153 0.0127 0.1071 -0.0852 0.0199 0.0551 -0.0292 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0269 -0.0640 -0.3370 -0.0640 -0.1133 0.0776 -0.3370 0.0776 0.1403 Total spin-spin coupling tensor J (Hz): 3.7103 -0.3315 -0.5050 -0.2148 2.4468 0.0193 -0.5166 0.1378 2.5477 Diagonalized JT*J matrix: J[18,19](DSO) -1.985 -2.966 4.150 iso= -0.267 J[18,19](PSO) 1.607 2.571 -3.380 iso= 0.266 J[18,19](FC) 2.829 2.829 2.829 iso= 2.829 J[18,19](SD) 0.008 0.090 0.123 iso= 0.074 J[18,19](SD/FC) -0.115 -0.120 0.235 iso= 0.000 --------------- --------------- --------------- --------------- J[18,19](Total) 2.345 2.404 3.956 iso= 2.902 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0911 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.4230 -4.2060 -0.6072 -3.5313 -0.2807 0.5619 -1.1853 1.2614 -4.8130 Paramagnetic contribution to J (Hz): 2.6416 3.7060 0.5585 3.0358 0.3731 -0.5195 1.1251 -1.2436 4.4818 Fermi-contact contribution to J (Hz): 14.7875 0.0000 0.0000 0.0000 14.7875 0.0000 0.0000 0.0000 14.7875 Spin-dipolar contribution to J (Hz): -0.0245 0.0522 -0.0084 0.0447 0.0162 0.0001 -0.0012 -0.0022 0.0483 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.8223 0.1691 -0.3396 0.1691 0.5236 0.1611 -0.3396 0.1611 0.2987 Total spin-spin coupling tensor J (Hz): 14.1594 -0.2787 -0.3967 -0.2817 15.4198 0.2035 -0.4010 0.1766 14.8034 Diagonalized JT*J matrix: J[18,20](DSO) -4.185 -4.970 1.638 iso= -2.506 J[18,20](PSO) 4.168 4.644 -1.315 iso= 2.499 J[18,20](FC) 14.788 14.788 14.788 iso= 14.788 J[18,20](SD) -0.005 0.052 -0.006 iso= 0.013 J[18,20](SD/FC) -0.818 0.339 0.479 iso= 0.000 --------------- --------------- --------------- --------------- J[18,20](Total) 13.948 14.852 15.583 iso= 14.794 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.7274 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.2012 -1.8812 0.5392 2.0354 -0.4529 1.6553 2.2918 -2.3149 1.8842 Paramagnetic contribution to J (Hz): -2.0691 1.8283 -0.0983 -2.0226 0.1484 -1.6457 -1.8453 2.2545 -1.7574 Fermi-contact contribution to J (Hz): -0.3301 0.0000 0.0000 0.0000 -0.3301 0.0000 0.0000 0.0000 -0.3301 Spin-dipolar contribution to J (Hz): 0.0315 0.0219 0.0592 -0.0377 0.0439 -0.0241 0.0206 0.0394 0.0259 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2172 0.0409 0.3077 0.0409 -0.3187 -0.0522 0.3077 -0.0522 0.1013 Total spin-spin coupling tensor J (Hz): 0.0508 0.0099 0.8078 0.0160 -0.9094 -0.0666 0.7749 -0.0732 -0.0761 Diagonalized JT*J matrix: J[18,21](DSO) 1.947 2.182 -0.497 iso= 1.211 J[18,21](PSO) -1.888 -1.977 0.187 iso= -1.226 J[18,21](FC) -0.330 -0.330 -0.330 iso= -0.330 J[18,21](SD) 0.026 0.033 0.043 iso= 0.034 J[18,21](SD/FC) 0.178 0.162 -0.340 iso= -0.000 --------------- --------------- --------------- --------------- J[18,21](Total) -0.068 0.071 -0.937 iso= -0.312 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8217 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.2603 -2.8239 1.3520 -0.9264 -1.8802 -0.3399 1.4153 -1.5784 -2.3298 Paramagnetic contribution to J (Hz): 0.3898 2.6902 -1.1486 0.7797 1.8019 0.2310 -1.2328 1.4878 2.2914 Fermi-contact contribution to J (Hz): -0.1319 0.0000 0.0000 0.0000 -0.1319 0.0000 0.0000 0.0000 -0.1319 Spin-dipolar contribution to J (Hz): -0.0083 0.0069 0.0023 0.0286 0.0052 0.0110 -0.0340 0.0069 -0.0089 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0334 0.2108 -0.1555 0.2108 0.0370 0.0169 -0.1555 0.0169 -0.0037 Total spin-spin coupling tensor J (Hz): -0.0441 0.0839 0.0502 0.0927 -0.1680 -0.0810 -0.0070 -0.0668 -0.1829 Diagonalized JT*J matrix: J[18,22](DSO) -2.798 0.966 -2.638 iso= -1.490 J[18,22](PSO) 2.684 -0.685 2.483 iso= 1.494 J[18,22](FC) -0.132 -0.132 -0.132 iso= -0.132 J[18,22](SD) 0.015 -0.032 0.005 iso= -0.004 J[18,22](SD/FC) 0.230 -0.236 0.006 iso= -0.000 --------------- --------------- --------------- --------------- J[18,22](Total) -0.000 -0.119 -0.275 iso= -0.132 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1116 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.1368 -0.7621 0.3001 -0.5214 -0.9497 -0.4850 1.1369 -3.0362 -0.1704 Paramagnetic contribution to J (Hz): 2.0180 0.7135 -0.2415 0.4821 0.8876 0.4233 -1.0787 2.9169 0.2357 Fermi-contact contribution to J (Hz): 0.1840 0.0000 0.0000 0.0000 0.1840 0.0000 0.0000 0.0000 0.1840 Spin-dipolar contribution to J (Hz): -0.0105 0.0135 -0.0359 -0.0381 -0.0136 0.0038 0.0297 0.0216 -0.0251 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0352 0.0480 -0.0612 0.0480 0.0303 0.0705 -0.0612 0.0705 -0.0654 Total spin-spin coupling tensor J (Hz): 0.0900 0.0129 -0.0385 -0.0295 0.1387 0.0126 0.0267 -0.0271 0.1589 Diagonalized JT*J matrix: J[18,23](DSO) -2.389 -1.990 1.123 iso= -1.086 J[18,23](PSO) 2.252 1.890 -1.000 iso= 1.047 J[18,23](FC) 0.184 0.184 0.184 iso= 0.184 J[18,23](SD) -0.018 0.001 -0.032 iso= -0.016 J[18,23](SD/FC) 0.060 0.054 -0.115 iso= 0.000 --------------- --------------- --------------- --------------- J[18,23](Total) 0.089 0.138 0.160 iso= 0.129 ----------------------------------------------------------- NUCLEUS A = H 19 NUCLEUS B = H 20 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7801 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -6.7072 -1.4949 0.8287 6.9265 7.7122 -4.5972 1.5579 2.3447 -6.5263 Paramagnetic contribution to J (Hz): 5.9555 1.8303 -1.3032 -5.9985 -5.0697 4.1816 -1.9735 -2.2607 5.5276 Fermi-contact contribution to J (Hz): -13.4726 0.0000 0.0000 0.0000 -13.4726 0.0000 0.0000 0.0000 -13.4726 Spin-dipolar contribution to J (Hz): 0.3955 -0.3613 -0.5994 0.3748 0.6489 -0.2292 -0.5300 0.3815 0.1942 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0013 -0.0188 3.4760 -0.0188 -1.3130 -0.4524 3.4760 -0.4524 1.3120 Total spin-spin coupling tensor J (Hz): -13.8275 -0.0447 2.4021 1.2840 -11.4943 -1.0971 2.5303 0.0131 -12.9650 Diagonalized JT*J matrix: J[19,20](DSO) -5.474 8.240 -8.287 iso= -1.840 J[19,20](PSO) 4.123 -5.476 7.767 iso= 2.138 J[19,20](FC) -13.473 -13.473 -13.473 iso= -13.473 J[19,20](SD) -0.282 0.644 0.876 iso= 0.413 J[19,20](SD/FC) 4.213 -1.286 -2.927 iso= 0.000 --------------- --------------- --------------- --------------- J[19,20](Total) -10.892 -11.351 -16.044 iso= -12.762 ----------------------------------------------------------- NUCLEUS A = H 19 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4468 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.1176 -0.1254 -0.2722 -1.9726 -2.2832 4.2655 -2.9564 -2.1248 3.5777 Paramagnetic contribution to J (Hz): 0.7352 0.1213 0.0525 1.9656 1.8866 -4.0503 2.6507 2.2446 -2.7572 Fermi-contact contribution to J (Hz): 5.9668 0.0000 0.0000 0.0000 5.9668 0.0000 0.0000 0.0000 5.9668 Spin-dipolar contribution to J (Hz): 0.0280 0.1383 -0.0391 -0.0225 0.1656 0.0081 -0.0045 0.0165 0.2087 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0441 -0.1328 -0.2999 -0.1328 -0.2105 0.1424 -0.2999 0.1424 0.2543 Total spin-spin coupling tensor J (Hz): 5.5682 0.0013 -0.5586 -0.1623 5.5252 0.3657 -0.6100 0.2786 7.2502 Diagonalized JT*J matrix: J[19,21](DSO) -1.384 -2.778 4.339 iso= 0.059 J[19,21](PSO) 0.951 2.372 -3.458 iso= -0.045 J[19,21](FC) 5.967 5.967 5.967 iso= 5.967 J[19,21](SD) 0.016 0.184 0.202 iso= 0.134 J[19,21](SD/FC) -0.168 -0.271 0.439 iso= -0.000 --------------- --------------- --------------- --------------- J[19,21](Total) 5.381 5.474 7.489 iso= 6.115 ----------------------------------------------------------- NUCLEUS A = H 19 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6019 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.2449 -2.3982 3.9961 0.4936 -0.5321 -1.9998 -1.7756 -2.9765 1.8862 Paramagnetic contribution to J (Hz): 2.8554 2.3226 -3.7682 -0.5820 0.2893 1.6057 1.9448 2.5620 -1.3161 Fermi-contact contribution to J (Hz): 1.3508 0.0000 0.0000 0.0000 1.3508 0.0000 0.0000 0.0000 1.3508 Spin-dipolar contribution to J (Hz): 0.0759 -0.0506 0.0222 0.0993 -0.0447 -0.0393 -0.0036 -0.0292 0.0877 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1222 -0.1284 0.0357 -0.1284 0.3165 -0.1847 0.0357 -0.1847 -0.1946 Total spin-spin coupling tensor J (Hz): 0.9150 -0.2546 0.2858 -0.1175 1.3798 -0.6182 0.2013 -0.6284 1.8139 Diagonalized JT*J matrix: J[19,22](DSO) -3.571 -2.044 3.723 iso= -0.630 J[19,22](PSO) 3.142 1.694 -3.008 iso= 0.610 J[19,22](FC) 1.351 1.351 1.351 iso= 1.351 J[19,22](SD) 0.080 -0.034 0.073 iso= 0.040 J[19,22](SD/FC) -0.155 -0.029 0.184 iso= -0.000 --------------- --------------- --------------- --------------- J[19,22](Total) 0.848 0.938 2.323 iso= 1.370 ----------------------------------------------------------- NUCLEUS A = H 19 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3878 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.7480 0.1855 -0.3316 0.5789 -2.1449 -0.8877 -2.0234 -1.8706 -0.1381 Paramagnetic contribution to J (Hz): 2.6752 -0.1608 0.2459 -0.5474 2.1041 0.7886 1.9097 1.7562 0.2839 Fermi-contact contribution to J (Hz): 1.2046 0.0000 0.0000 0.0000 1.2046 0.0000 0.0000 0.0000 1.2046 Spin-dipolar contribution to J (Hz): 0.0011 -0.0218 0.0220 0.0010 0.0089 0.0216 -0.0126 -0.0105 -0.0127 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1089 -0.1340 0.0843 -0.1340 0.1642 0.1503 0.0843 0.1503 -0.2732 Total spin-spin coupling tensor J (Hz): 1.2418 -0.1312 0.0206 -0.1014 1.3368 0.0728 -0.0420 0.0253 1.0645 Diagonalized JT*J matrix: J[19,23](DSO) 0.519 -2.786 -2.764 iso= -1.677 J[19,23](PSO) -0.322 2.703 2.683 iso= 1.688 J[19,23](FC) 1.205 1.205 1.205 iso= 1.205 J[19,23](SD) -0.015 -0.004 0.016 iso= -0.001 J[19,23](SD/FC) -0.331 0.049 0.282 iso= -0.000 --------------- --------------- --------------- --------------- J[19,23](Total) 1.055 1.167 1.421 iso= 1.214 ----------------------------------------------------------- NUCLEUS A = H 20 NUCLEUS B = H 21 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0865 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.9641 0.1633 0.2349 -1.3003 -0.5869 4.0460 -1.2767 3.5968 -1.9560 Paramagnetic contribution to J (Hz): 4.6319 -0.2100 -0.2679 1.2962 0.6199 -3.5703 1.2466 -3.1003 2.2229 Fermi-contact contribution to J (Hz): 12.3211 0.0000 0.0000 0.0000 12.3211 0.0000 0.0000 0.0000 12.3211 Spin-dipolar contribution to J (Hz): 0.0460 -0.0124 0.0024 0.0255 0.0111 -0.0409 -0.0079 -0.0323 -0.0364 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1812 -0.0841 -0.0684 -0.0841 0.6464 -0.0381 -0.0684 -0.0381 -0.8283 Total spin-spin coupling tensor J (Hz): 12.2161 -0.1432 -0.0991 -0.0627 13.0116 0.3967 -0.1064 0.4262 11.7234 Diagonalized JT*J matrix: J[20,21](DSO) -3.941 -5.030 1.464 iso= -2.502 J[20,21](PSO) 3.927 4.696 -1.148 iso= 2.492 J[20,21](FC) 12.321 12.321 12.321 iso= 12.321 J[20,21](SD) -0.014 0.048 -0.013 iso= 0.007 J[20,21](SD/FC) -0.699 0.172 0.526 iso= -0.000 --------------- --------------- --------------- --------------- J[20,21](Total) 11.595 12.207 13.149 iso= 12.317 ----------------------------------------------------------- NUCLEUS A = H 20 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4376 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.4618 3.0567 4.4829 -0.0260 -1.0431 -0.4883 -0.5361 3.7258 2.8553 Paramagnetic contribution to J (Hz): 1.1753 -2.9637 -4.0282 0.1027 0.6809 0.7742 0.8898 -3.3844 -2.1760 Fermi-contact contribution to J (Hz): 5.3817 0.0000 0.0000 0.0000 5.3817 0.0000 0.0000 0.0000 5.3817 Spin-dipolar contribution to J (Hz): 0.1092 -0.0013 0.0186 -0.1591 0.1015 0.0602 0.0640 0.0306 0.1963 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0512 0.2161 0.2805 0.2161 -0.0452 0.2361 0.2805 0.2361 0.0956 Total spin-spin coupling tensor J (Hz): 5.1532 0.3078 0.7536 0.1336 5.0758 0.5823 0.6982 0.6081 6.3529 Diagonalized JT*J matrix: J[20,22](DSO) -1.385 -2.670 4.406 iso= 0.117 J[20,22](PSO) 0.941 2.255 -3.516 iso= -0.107 J[20,22](FC) 5.382 5.382 5.382 iso= 5.382 J[20,22](SD) 0.020 0.182 0.205 iso= 0.136 J[20,22](SD/FC) -0.179 -0.257 0.436 iso= -0.000 --------------- --------------- --------------- --------------- J[20,22](Total) 4.779 4.891 6.913 iso= 5.527 ----------------------------------------------------------- NUCLEUS A = H 20 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8219 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.4381 -0.4243 -0.1905 0.2971 -2.5637 -0.7232 -2.0442 1.7101 1.3093 Paramagnetic contribution to J (Hz): 2.3179 0.4095 0.1404 -0.3079 2.4077 0.7249 1.9154 -1.7362 -1.1214 Fermi-contact contribution to J (Hz): -0.4968 0.0000 0.0000 0.0000 -0.4968 0.0000 0.0000 0.0000 -0.4968 Spin-dipolar contribution to J (Hz): -0.0422 -0.0422 0.0214 -0.0131 -0.0063 -0.0098 -0.0012 0.0068 -0.0500 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1840 0.0587 0.1333 0.0587 -0.0144 -0.0442 0.1333 -0.0442 -0.1695 Total spin-spin coupling tensor J (Hz): -0.4752 0.0017 0.1045 0.0349 -0.6735 -0.0523 0.0032 -0.0635 -0.5284 Diagonalized JT*J matrix: J[20,23](DSO) -2.455 0.327 -1.564 iso= -1.231 J[20,23](PSO) 2.339 -0.196 1.461 iso= 1.201 J[20,23](FC) -0.497 -0.497 -0.497 iso= -0.497 J[20,23](SD) -0.033 -0.059 -0.007 iso= -0.033 J[20,23](SD/FC) 0.204 -0.112 -0.092 iso= 0.000 --------------- --------------- --------------- --------------- J[20,23](Total) -0.441 -0.537 -0.700 iso= -0.559 ----------------------------------------------------------- NUCLEUS A = H 21 NUCLEUS B = H 22 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7661 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.4468 -12.2442 -2.8820 -2.6448 3.1393 1.7383 0.3718 -2.4762 -6.0288 Paramagnetic contribution to J (Hz): 2.8745 10.2613 2.9979 1.2581 -1.5209 -1.3184 -0.0546 2.6286 4.8428 Fermi-contact contribution to J (Hz): -19.3623 0.0000 0.0000 0.0000 -19.3623 0.0000 0.0000 0.0000 -19.3623 Spin-dipolar contribution to J (Hz): 0.6497 -0.4303 0.2650 0.3384 0.6577 0.4603 0.5354 0.1436 -0.0015 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.3236 0.1028 -2.2783 0.1028 -1.2730 -1.6985 -2.2783 -1.6985 2.5968 Total spin-spin coupling tensor J (Hz): -19.6085 -2.3103 -1.8973 -0.9455 -18.3592 -0.8182 -1.4257 -1.4025 -17.9531 Diagonalized JT*J matrix: J[21,22](DSO) -5.238 8.180 -8.278 iso= -1.779 J[21,22](PSO) 3.897 -5.405 7.705 iso= 2.065 J[21,22](FC) -19.362 -19.362 -19.362 iso= -19.362 J[21,22](SD) -0.274 0.691 0.890 iso= 0.435 J[21,22](SD/FC) 4.072 -1.346 -2.725 iso= 0.000 --------------- --------------- --------------- --------------- J[21,22](Total) -16.906 -17.244 -21.771 iso= -18.640 ----------------------------------------------------------- NUCLEUS A = H 21 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6730 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.2380 1.0986 0.1724 0.7993 1.4188 -0.1390 -2.1533 -5.9312 -1.6811 Paramagnetic contribution to J (Hz): 2.0406 -0.7783 -0.3356 -0.4848 -1.1559 -0.3544 1.9146 5.4645 1.6607 Fermi-contact contribution to J (Hz): 2.0824 0.0000 0.0000 0.0000 2.0824 0.0000 0.0000 0.0000 2.0824 Spin-dipolar contribution to J (Hz): -0.0067 0.0283 -0.0031 0.1046 0.0441 0.1250 -0.0512 -0.0889 0.0604 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.4800 -0.5704 0.1976 -0.5704 0.0600 -0.2346 0.1976 -0.2346 0.4200 Total spin-spin coupling tensor J (Hz): 1.3983 -0.2217 0.0314 -0.1513 2.4495 -0.6030 -0.0923 -0.7903 2.5423 Diagonalized JT*J matrix: J[21,23](DSO) -2.190 -3.063 2.752 iso= -0.833 J[21,23](PSO) 2.061 2.670 -2.186 iso= 0.848 J[21,23](FC) 2.082 2.082 2.082 iso= 2.082 J[21,23](SD) 0.024 0.045 0.029 iso= 0.033 J[21,23](SD/FC) -0.638 0.116 0.522 iso= 0.000 --------------- --------------- --------------- --------------- J[21,23](Total) 1.339 1.851 3.199 iso= 2.130 ----------------------------------------------------------- NUCLEUS A = H 22 NUCLEUS B = H 23 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4956 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.0155 -0.4192 -0.1335 2.3039 -1.2063 -0.1074 -6.6456 -0.1898 -0.3484 Paramagnetic contribution to J (Hz): -0.6699 0.6894 -0.4357 -1.9948 0.8757 -0.0896 6.0499 -0.0506 0.4094 Fermi-contact contribution to J (Hz): 5.8443 0.0000 0.0000 0.0000 5.8443 0.0000 0.0000 0.0000 5.8443 Spin-dipolar contribution to J (Hz): 0.2335 0.0360 0.0959 0.0018 0.0496 -0.1247 -0.0814 -0.0390 0.1610 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.3873 -0.1826 -0.3419 -0.1826 -0.1016 0.1501 -0.3419 0.1501 0.4890 Total spin-spin coupling tensor J (Hz): 6.0362 0.1236 -0.8150 0.1283 5.4617 -0.1716 -1.0191 -0.1293 6.5554 Diagonalized JT*J matrix: J[22,23](DSO) -2.848 -1.220 3.530 iso= -0.180 J[22,23](PSO) 2.512 0.841 -2.738 iso= 0.205 J[22,23](FC) 5.844 5.844 5.844 iso= 5.844 J[22,23](SD) 0.219 0.029 0.196 iso= 0.148 J[22,23](SD/FC) -0.385 -0.053 0.438 iso= 0.000 --------------- --------------- --------------- --------------- J[22,23](Total) 5.342 5.441 7.270 iso= 6.018 ----------------------------------------------------------------------------- SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) ----------------------------------------------------------------------------- 10 H 11 H 12 H 13 H 14 H 15 H 10 H 0.000 2.061 -0.514 -0.263 0.145 0.000 11 H 2.061 0.000 6.471 -1.630 0.349 0.000 12 H -0.514 6.471 0.000 16.018 -0.641 0.733 13 H -0.263 -1.630 16.018 0.000 11.538 -0.767 14 H 0.145 0.349 -0.641 11.538 0.000 10.414 15 H 0.000 0.000 0.733 -0.767 10.414 0.000 16 H 0.033 0.000 0.936 -0.626 17.708 3.655 17 H 1.638 5.432 -0.114 0.067 -0.013 0.000 18 H -0.500 11.395 -0.163 0.128 -0.022 0.000 19 H 0.000 -0.590 0.000 0.000 0.000 0.000 20 H 0.074 -0.292 -0.001 0.000 0.000 0.000 21 H -3.368 6.070 0.000 -0.048 0.000 0.000 22 H -1.612 3.011 0.000 0.000 0.000 0.000 23 H 10.561 -2.928 0.000 0.042 0.000 0.000 16 H 17 H 18 H 19 H 20 H 21 H 10 H 0.033 1.638 -0.500 0.000 0.074 -3.368 11 H 0.000 5.432 11.395 -0.590 -0.292 6.070 12 H 0.936 -0.114 -0.163 0.000 -0.001 0.000 13 H -0.626 0.067 0.128 0.000 0.000 -0.048 14 H 17.708 -0.013 -0.022 0.000 0.000 0.000 15 H 3.655 0.000 0.000 0.000 0.000 0.000 16 H 0.000 0.000 0.000 0.000 0.000 0.000 17 H 0.000 0.000 -12.673 4.103 2.833 -0.539 18 H 0.000 -12.673 0.000 2.902 14.794 -0.312 19 H 0.000 4.103 2.902 0.000 -12.762 6.115 20 H 0.000 2.833 14.794 -12.762 0.000 12.317 21 H 0.000 -0.539 -0.312 6.115 12.317 0.000 22 H 0.000 1.572 -0.132 1.370 5.527 -18.640 23 H 0.000 0.000 0.129 1.214 -0.559 2.130 22 H 23 H 10 H -1.612 10.561 11 H 3.011 -2.928 12 H 0.000 0.000 13 H 0.000 0.042 14 H 0.000 0.000 15 H 0.000 0.000 16 H 0.000 0.000 17 H 1.572 0.000 18 H -0.132 0.129 19 H 1.370 1.214 20 H 5.527 -0.559 21 H -18.640 2.130 22 H 0.000 6.018 23 H 6.018 0.000 NMR spin-spin coupling calculation done in 11.7 sec Maximum memory used throughout the entire PROP-calculation: 217.5 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 ... 387.960 sec (= 6.466 min) Startup calculation ... 10.507 sec (= 0.175 min) 2.7 % SCF iterations ... 137.066 sec (= 2.284 min) 35.3 % Property integrals ... 12.999 sec (= 0.217 min) 3.4 % SCF Response ... 214.532 sec (= 3.576 min) 55.3 % Property calculations ... 12.855 sec (= 0.214 min) 3.3 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 6 minutes 28 seconds 771 msec