***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.0 - RELEASE - (GIT: $679e74b$) ($2025-06-10 18:02:51 +0200$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 7.0.0 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED Core in use : SapphireRapids Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Thu Aug 27 11:54:53 2026 * Host name: algochem-pc1 * Process ID: 31158 * Working dir.: /home/kilian/NMRProject/Butadien/p_{0,6} *********************************** *************************************** The coordinates will be read from file: orca_opt.xyz *************************************** ================================================================================ ----- Orbital basis set information ----- Your calculation utilizes the basis: pcJ-3 F. Jensen, Theor. Chem. Acc. 126, 371 (2010). ----- AuxJ basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxC basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxJK basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ----- AuxX basis set information ----- Your calculation utilizes the AutoAux generation procedure. G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ ================================================================================ INPUT FILE ================================================================================ NAME = orca_sscc.inp | 1> ! PBE pcJ-3 autoaux tightscf | 2> | 3> *xyzfile 0 1 orca_opt.xyz | 4> | 5> %PAL NPROCS 10 END | 6> | 7> %eprnmr | 8> Nuclei = all H {ssall} | 9> end | 10> | 11> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 3.196271 -0.360788 0.269338 C 1.960213 0.022831 0.630969 C 0.721692 -0.092523 -0.224364 C 0.114099 1.275910 -0.474580 C -1.206965 1.538702 -0.404286 C -2.248945 0.488596 -0.119608 C -1.682933 -0.930854 -0.259604 C -0.312641 -1.044724 0.416711 H 4.057513 -0.251652 0.946952 H 3.391842 -0.801580 -0.723178 H 1.799933 0.463729 1.633280 H 1.034978 -0.516744 -1.208341 H 0.820679 2.087457 -0.718444 H -1.558074 2.571128 -0.575411 H -2.657425 0.642082 0.907315 H -3.119233 0.631144 -0.797018 H -2.389250 -1.673503 0.165665 H -1.577048 -1.177244 -1.339143 H 0.070170 -2.085133 0.378695 H -0.414879 -0.786832 1.495050 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 6.040077 -0.681791 0.508975 1 C 6.0000 0 12.011 3.704266 0.043144 1.192359 2 C 6.0000 0 12.011 1.363800 -0.174843 -0.423987 3 C 6.0000 0 12.011 0.215616 2.411120 -0.896826 4 C 6.0000 0 12.011 -2.280833 2.907725 -0.763990 5 C 6.0000 0 12.011 -4.249890 0.923313 -0.226026 6 C 6.0000 0 12.011 -3.180282 -1.759059 -0.490580 7 C 6.0000 0 12.011 -0.590806 -1.974242 0.787470 8 H 1.0000 0 1.008 7.667588 -0.475553 1.789480 9 H 1.0000 0 1.008 6.409652 -1.514767 -1.366608 10 H 1.0000 0 1.008 3.401380 0.876321 3.086452 11 H 1.0000 0 1.008 1.955825 -0.976505 -2.283434 12 H 1.0000 0 1.008 1.550859 3.944722 -1.357662 13 H 1.0000 0 1.008 -2.944333 4.858728 -1.087369 14 H 1.0000 0 1.008 -5.021805 1.213359 1.714577 15 H 1.0000 0 1.008 -5.894496 1.192689 -1.506146 16 H 1.0000 0 1.008 -4.515028 -3.162462 0.313061 17 H 1.0000 0 1.008 -2.980189 -2.224669 -2.530614 18 H 1.0000 0 1.008 0.132602 -3.940330 0.715630 19 H 1.0000 0 1.008 -0.784008 -1.486897 2.825235 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.343793100401 0.00000000 0.00000000 C 2 1 0 1.509581184848 125.47652677 0.00000000 C 3 2 1 1.518020479372 110.66435676 240.40194644 C 4 3 2 1.348781292054 123.99186031 223.59201569 C 5 4 3 1.506481495180 123.46907981 357.54106643 C 6 5 4 1.534537965206 111.86502073 346.13947571 C 7 6 5 1.532340863316 110.99671329 44.61582733 H 1 2 3 1.101276160668 121.69969813 180.28266316 H 1 2 3 1.103464368959 121.27289181 0.20761381 H 2 1 3 1.106665290648 119.38592289 179.94860546 H 3 2 1 1.116388064772 107.34960400 358.07841670 H 4 3 2 1.103328364588 116.30627443 43.06541603 H 5 4 3 1.103840903836 119.05799794 178.37432524 H 6 5 4 1.115788828822 109.34432480 108.56992522 H 6 5 4 1.112027627061 109.68437799 223.04646302 H 7 6 5 1.109623793928 110.44663386 167.54278961 H 7 6 5 1.112350717106 109.18025775 284.34606457 H 8 7 6 1.109252164865 111.29588551 176.13927625 H 8 7 6 1.113452240210 109.15471527 59.01391461 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.539400940411 0.00000000 0.00000000 C 2 1 0 2.852695016282 125.47652677 0.00000000 C 3 2 1 2.868642971698 110.66435676 240.40194644 C 4 3 2 2.548827256539 123.99186031 223.59201569 C 5 4 3 2.846837451711 123.46907981 357.54106643 C 6 5 4 2.899856496345 111.86502073 346.13947571 C 7 6 5 2.895704575484 110.99671329 44.61582733 H 1 2 3 2.081110341479 121.69969813 180.28266316 H 1 2 3 2.085245455872 121.27289181 0.20761381 H 2 1 3 2.091294321241 119.38592289 179.94860546 H 3 2 1 2.109667701598 107.34960400 358.07841670 H 4 3 2 2.084988444859 116.30627443 43.06541603 H 5 4 3 2.085957003671 119.05799794 178.37432524 H 6 5 4 2.108535309763 109.34432480 108.56992522 H 6 5 4 2.101427668501 109.68437799 223.04646302 H 7 6 5 2.096885082206 110.44663386 167.54278961 H 7 6 5 2.102038220201 109.18025775 284.34606457 H 8 7 6 2.096182805054 111.29588551 176.13927625 H 8 7 6 2.104119797198 109.15471527 59.01391461 --------------------- 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 8H basis set group => 2 Atom 9H basis set group => 2 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 --------------------------------- 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 8H basis set group => 2 Atom 9H basis set group => 2 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 --------------------------------- 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 8H basis set group => 2 Atom 9H basis set group => 2 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 ---------------------------------- 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 8H basis set group => 2 Atom 9H basis set group => 2 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 --------------------------------- 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 8H basis set group => 2 Atom 9H basis set group => 2 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 ************************************************************ * 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 ... 20 Number of basis functions ... 1196 Number of shells ... 380 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 ... 6056 # of shells in Aux-J ... 1408 Maximum angular momentum in Aux-J ... 5 Auxiliary J/K fitting basis ... AVAILABLE # of basis functions in Aux-JK ... 6056 # of shells in Aux-JK ... 1408 Maximum angular momentum in Aux-JK ... 5 Auxiliary Correlation fitting basis ... AVAILABLE # of basis functions in Aux-C ... 6056 # of shells in Aux-C ... 1408 Maximum angular momentum in Aux-C ... 5 Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 380 => 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 ... 72390 Shell pairs after pre-screening ... 51476 Total number of primitive shell pairs ... 135744 Primitive shell pairs kept ... 76385 la=0 lb=0: 7691 shell pairs la=1 lb=0: 12291 shell pairs la=1 lb=1: 5004 shell pairs la=2 lb=0: 7558 shell pairs la=2 lb=1: 6118 shell pairs la=2 lb=2: 1890 shell pairs la=3 lb=0: 3558 shell pairs la=3 lb=1: 2869 shell pairs la=3 lb=2: 1755 shell pairs la=3 lb=3: 443 shell pairs la=4 lb=0: 883 shell pairs la=4 lb=1: 715 shell pairs la=4 lb=2: 453 shell pairs la=4 lb=3: 216 shell pairs la=4 lb=4: 32 shell pairs Checking whether 4 symmetric matrices of dimension 1196 fit in memory :Max Core in MB = 4096.00 MB in use = 69.84 MB left = 4026.16 MB needed = 21.84 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.1 sec) Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.1 sec) Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 357.603266454658 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 7.768e-06 Time for diagonalization ... 0.104 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.064 sec Total time needed ... 0.175 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 ... 90592 Total number of batches ... 1426 Average number of points per batch ... 63 Average number of grid points per atom ... 4530 Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 4.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 140.9 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 .... 6056 General Settings: Integral files IntName .... orca_sscc Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 60 Basis Dimension Dim .... 1196 Nuclear Repulsion ENuc .... 357.6032664547 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 ( 0.2 sec) Making the grid ... done ( 0.1 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.2 sec) promolecular density results # of electrons = 59.991934861 EX = -44.384952125 EC = -1.952427195 EX+EC = -46.337379321 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.1 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.8 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** Finished Guess after 1.5 sec Maximum memory used throughout the entire GUESS-calculation: 120.4 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 -311.5236457721028955 0.00e+00 7.53e-04 2.80e-02 1.57e-01 0.700 4.3 2 -311.6312223599920799 -1.08e-01 5.57e-04 1.70e-02 7.72e-02 0.700 4.3 ***Turning on AO-DIIS*** 3 -311.6686630477026938 -3.74e-02 2.34e-04 4.90e-03 2.55e-02 0.700 4.0 4 -311.6906039024828488 -2.19e-02 4.03e-04 8.00e-03 1.08e-02 0.000 4.4 5 -311.7405188296221468 -4.99e-02 1.05e-04 2.77e-03 7.44e-03 0.000 4.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 6 -311.7411026913435990 -5.84e-04 4.03e-05 9.51e-04 1.85e-03 4.0 *** Restarting incremental Fock matrix formation *** 7 -311.7411485904699475 -4.59e-05 5.02e-05 1.40e-03 2.94e-04 4.1 8 -311.7411513644639172 -2.77e-06 1.47e-05 4.47e-04 3.15e-04 3.3 9 -311.7411527502447370 -1.39e-06 1.33e-05 3.44e-04 3.14e-04 3.2 10 -311.7411526193742475 1.31e-07 5.04e-06 1.61e-04 1.89e-04 3.3 11 -311.7411541442967291 -1.52e-06 6.01e-06 1.68e-04 4.31e-05 3.2 12 -311.7411542367929087 -9.25e-08 1.45e-06 4.48e-05 4.77e-05 3.2 13 -311.7411539362378790 3.01e-07 2.33e-06 6.49e-05 3.70e-05 2.9 14 -311.7411540177679399 -8.15e-08 1.05e-06 2.71e-05 2.32e-05 2.6 15 -311.7411543061273278 -2.88e-07 1.02e-06 2.98e-05 5.09e-06 2.7 16 -311.7411544262160987 -1.20e-07 1.09e-06 5.80e-05 5.85e-06 2.9 17 -311.7411540742256193 3.52e-07 2.26e-06 1.11e-04 5.79e-07 2.9 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 17 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -311.74115424596846 Eh -8482.90807 eV Components: Nuclear Repulsion : 357.60326645465841 Eh 9730.87959 eV Electronic Energy : -669.34442070062687 Eh -18213.78766 eV One Electron Energy: -1127.65277129188439 Eh -30684.99190 eV Two Electron Energy: 458.30835059125747 Eh 12471.20424 eV Virial components: Potential Energy : -621.65180632022498 Eh -16916.00564 eV Kinetic Energy : 309.91065207425646 Eh 8433.09757 eV Virial Ratio : 2.00590654809527 DFT components: N(Alpha) : 30.000019264869 electrons N(Beta) : 30.000019264869 electrons N(Total) : 60.000038529739 electrons E(X) : -45.435179702284 Eh E(C) : -1.949642634411 Eh E(XC) : -47.384822336695 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.5199e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.1140e-04 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.2615e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.8450e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 5.7882e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.6684e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -9.899213 -269.3713 1 2.0000 -9.891800 -269.1696 2 2.0000 -9.890110 -269.1236 3 2.0000 -9.886743 -269.0319 4 2.0000 -9.886560 -269.0270 5 2.0000 -9.886033 -269.0126 6 2.0000 -9.883971 -268.9565 7 2.0000 -9.880974 -268.8750 8 2.0000 -0.764968 -20.8158 9 2.0000 -0.709066 -19.2947 10 2.0000 -0.669171 -18.2091 11 2.0000 -0.650670 -17.7056 12 2.0000 -0.562318 -15.3014 13 2.0000 -0.540301 -14.7023 14 2.0000 -0.498038 -13.5523 15 2.0000 -0.462102 -12.5744 16 2.0000 -0.442734 -12.0474 17 2.0000 -0.405190 -11.0258 18 2.0000 -0.391526 -10.6540 19 2.0000 -0.382153 -10.3989 20 2.0000 -0.367537 -10.0012 21 2.0000 -0.348060 -9.4712 22 2.0000 -0.343486 -9.3467 23 2.0000 -0.328346 -8.9348 24 2.0000 -0.312316 -8.4985 25 2.0000 -0.288527 -7.8512 26 2.0000 -0.278835 -7.5875 27 2.0000 -0.273427 -7.4403 28 2.0000 -0.232339 -6.3223 29 2.0000 -0.214472 -5.8361 30 0.0000 -0.040654 -1.1063 31 0.0000 -0.017528 -0.4770 32 0.0000 -0.007757 -0.2111 33 0.0000 0.000305 0.0083 34 0.0000 0.006987 0.1901 35 0.0000 0.012568 0.3420 36 0.0000 0.026739 0.7276 37 0.0000 0.029189 0.7943 38 0.0000 0.036311 0.9881 39 0.0000 0.038776 1.0552 40 0.0000 0.054418 1.4808 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.228420 1 C : -0.108658 2 C : 0.074642 3 C : -0.181955 4 C : -0.086204 5 C : -0.185822 6 C : -0.238974 7 C : -0.247893 8 H : 0.099766 9 H : 0.087716 10 H : 0.089319 11 H : 0.087343 12 H : 0.100583 13 H : 0.091987 14 H : 0.110977 15 H : 0.092698 16 H : 0.098247 17 H : 0.120303 18 H : 0.103010 19 H : 0.121336 Sum of atomic charges: 0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.243864 s : 3.243864 pz : 0.995527 p : 2.919158 px : 0.947239 py : 0.976392 dz2 : 0.009988 d : 0.059540 dxz : 0.021380 dyz : 0.005514 dx2y2 : 0.012648 dxy : 0.010010 f0 : 0.000509 f : 0.005418 f+1 : 0.000876 f-1 : 0.000625 f+2 : 0.000971 f-2 : 0.000509 f+3 : 0.001079 f-3 : 0.000847 g0 : 0.000051 g : 0.000440 g+1 : 0.000063 g-1 : 0.000044 g+2 : 0.000068 g-2 : 0.000028 g+3 : 0.000058 g-3 : 0.000035 g+4 : 0.000054 g-4 : 0.000039 1 C s : 3.192199 s : 3.192199 pz : 0.971054 p : 2.799863 px : 0.888178 py : 0.940631 dz2 : 0.024628 d : 0.108166 dxz : 0.025295 dyz : 0.010800 dx2y2 : 0.022637 dxy : 0.024806 f0 : 0.000703 f : 0.007957 f+1 : 0.001832 f-1 : 0.000611 f+2 : 0.001065 f-2 : 0.001121 f+3 : 0.001309 f-3 : 0.001316 g0 : 0.000048 g : 0.000473 g+1 : 0.000072 g-1 : 0.000049 g+2 : 0.000064 g-2 : 0.000027 g+3 : 0.000058 g-3 : 0.000050 g+4 : 0.000057 g-4 : 0.000049 2 C s : 3.074167 s : 3.074167 pz : 0.923954 p : 2.686112 px : 0.869268 py : 0.892889 dz2 : 0.032680 d : 0.155666 dxz : 0.027284 dyz : 0.026594 dx2y2 : 0.036392 dxy : 0.032716 f0 : 0.000769 f : 0.008944 f+1 : 0.001620 f-1 : 0.000967 f+2 : 0.000963 f-2 : 0.001334 f+3 : 0.001359 f-3 : 0.001932 g0 : 0.000037 g : 0.000469 g+1 : 0.000059 g-1 : 0.000047 g+2 : 0.000039 g-2 : 0.000062 g+3 : 0.000066 g-3 : 0.000051 g+4 : 0.000054 g-4 : 0.000054 3 C s : 3.221776 s : 3.221776 pz : 0.968952 p : 2.857677 px : 0.928215 py : 0.960510 dz2 : 0.006079 d : 0.094049 dxz : 0.018301 dyz : 0.011428 dx2y2 : 0.020872 dxy : 0.037369 f0 : 0.001151 f : 0.007980 f+1 : 0.000707 f-1 : 0.000659 f+2 : 0.001042 f-2 : 0.000649 f+3 : 0.001447 f-3 : 0.002326 g0 : 0.000013 g : 0.000473 g+1 : 0.000046 g-1 : 0.000021 g+2 : 0.000029 g-2 : 0.000022 g+3 : 0.000067 g-3 : 0.000027 g+4 : 0.000132 g-4 : 0.000115 4 C s : 3.162247 s : 3.162247 pz : 0.963934 p : 2.818069 px : 0.898167 py : 0.955968 dz2 : 0.007183 d : 0.097589 dxz : 0.025177 dyz : 0.006136 dx2y2 : 0.028564 dxy : 0.030529 f0 : 0.001063 f : 0.007822 f+1 : 0.000802 f-1 : 0.000713 f+2 : 0.000710 f-2 : 0.000797 f+3 : 0.001690 f-3 : 0.002048 g0 : 0.000017 g : 0.000476 g+1 : 0.000045 g-1 : 0.000013 g+2 : 0.000032 g-2 : 0.000026 g+3 : 0.000055 g-3 : 0.000034 g+4 : 0.000117 g-4 : 0.000137 5 C s : 3.240613 s : 3.240613 pz : 0.996956 p : 2.823999 px : 0.944367 py : 0.882675 dz2 : 0.019803 d : 0.113946 dxz : 0.024545 dyz : 0.018487 dx2y2 : 0.029554 dxy : 0.021557 f0 : 0.000937 f : 0.006816 f+1 : 0.000727 f-1 : 0.000577 f+2 : 0.000822 f-2 : 0.000870 f+3 : 0.001264 f-3 : 0.001619 g0 : 0.000055 g : 0.000449 g+1 : 0.000080 g-1 : 0.000033 g+2 : 0.000035 g-2 : 0.000046 g+3 : 0.000042 g-3 : 0.000020 g+4 : 0.000071 g-4 : 0.000068 6 C s : 3.251861 s : 3.251861 pz : 1.016485 p : 2.864102 px : 0.924743 py : 0.922874 dz2 : 0.030164 d : 0.115443 dxz : 0.016178 dyz : 0.017852 dx2y2 : 0.017029 dxy : 0.034220 f0 : 0.001051 f : 0.007125 f+1 : 0.001051 f-1 : 0.000437 f+2 : 0.000754 f-2 : 0.001113 f+3 : 0.001075 f-3 : 0.001644 g0 : 0.000073 g : 0.000444 g+1 : 0.000054 g-1 : 0.000060 g+2 : 0.000032 g-2 : 0.000017 g+3 : 0.000047 g-3 : 0.000028 g+4 : 0.000073 g-4 : 0.000060 7 C s : 3.269336 s : 3.269336 pz : 0.999258 p : 2.851451 px : 0.865909 py : 0.986283 dz2 : 0.035313 d : 0.119473 dxz : 0.019108 dyz : 0.009726 dx2y2 : 0.028328 dxy : 0.026997 f0 : 0.000664 f : 0.007193 f+1 : 0.001464 f-1 : 0.000752 f+2 : 0.000875 f-2 : 0.000863 f+3 : 0.001266 f-3 : 0.001309 g0 : 0.000076 g : 0.000440 g+1 : 0.000048 g-1 : 0.000047 g+2 : 0.000036 g-2 : 0.000030 g+3 : 0.000043 g-3 : 0.000036 g+4 : 0.000050 g-4 : 0.000074 8 H s : 0.851958 s : 0.851958 pz : 0.013473 p : 0.044462 px : 0.013333 py : 0.017656 dz2 : 0.001028 d : 0.003786 dxz : 0.000628 dyz : 0.000514 dx2y2 : 0.000613 dxy : 0.001002 f0 : 0.000002 f : 0.000028 f+1 : 0.000008 f-1 : 0.000001 f+2 : 0.000001 f-2 : 0.000008 f+3 : 0.000002 f-3 : 0.000007 9 H s : 0.863713 s : 0.863713 pz : 0.016153 p : 0.044785 px : 0.010965 py : 0.017666 dz2 : 0.001048 d : 0.003757 dxz : 0.001181 dyz : 0.000890 dx2y2 : 0.000339 dxy : 0.000300 f0 : 0.000009 f : 0.000028 f+1 : 0.000006 f-1 : 0.000003 f+2 : 0.000006 f-2 : 0.000004 f+3 : 0.000001 f-3 : 0.000000 10 H s : 0.863560 s : 0.863560 pz : 0.015229 p : 0.043406 px : 0.011529 py : 0.016648 dz2 : 0.000899 d : 0.003688 dxz : 0.001265 dyz : 0.000858 dx2y2 : 0.000309 dxy : 0.000357 f0 : 0.000008 f : 0.000028 f+1 : 0.000007 f-1 : 0.000002 f+2 : 0.000005 f-2 : 0.000004 f+3 : 0.000001 f-3 : 0.000000 11 H s : 0.857762 s : 0.857762 pz : 0.016688 p : 0.050311 px : 0.018211 py : 0.015412 dz2 : 0.001159 d : 0.004546 dxz : 0.001389 dyz : 0.000996 dx2y2 : 0.000465 dxy : 0.000537 f0 : 0.000011 f : 0.000038 f+1 : 0.000008 f-1 : 0.000005 f+2 : 0.000006 f-2 : 0.000005 f+3 : 0.000001 f-3 : 0.000000 12 H s : 0.853117 s : 0.853117 pz : 0.016942 p : 0.042583 px : 0.012668 py : 0.012973 dz2 : 0.000368 d : 0.003688 dxz : 0.000734 dyz : 0.000608 dx2y2 : 0.001418 dxy : 0.000560 f0 : 0.000003 f : 0.000029 f+1 : 0.000003 f-1 : 0.000003 f+2 : 0.000002 f-2 : 0.000007 f+3 : 0.000004 f-3 : 0.000007 13 H s : 0.861381 s : 0.861381 pz : 0.018191 p : 0.042890 px : 0.011536 py : 0.013163 dz2 : 0.000256 d : 0.003713 dxz : 0.000303 dyz : 0.001180 dx2y2 : 0.000844 dxy : 0.001130 f0 : 0.000005 f : 0.000029 f+1 : 0.000001 f-1 : 0.000002 f+2 : 0.000004 f-2 : 0.000005 f+3 : 0.000004 f-3 : 0.000008 14 H s : 0.843044 s : 0.843044 pz : 0.012268 p : 0.041748 px : 0.016358 py : 0.013121 dz2 : 0.001013 d : 0.004194 dxz : 0.001228 dyz : 0.001299 dx2y2 : 0.000257 dxy : 0.000397 f0 : 0.000013 f : 0.000037 f+1 : 0.000006 f-1 : 0.000007 f+2 : 0.000004 f-2 : 0.000006 f+3 : 0.000001 f-3 : 0.000001 15 H s : 0.862897 s : 0.862897 pz : 0.013351 p : 0.040197 px : 0.013608 py : 0.013238 dz2 : 0.001394 d : 0.004171 dxz : 0.000477 dyz : 0.000528 dx2y2 : 0.000576 dxy : 0.001196 f0 : 0.000005 f : 0.000038 f+1 : 0.000012 f-1 : 0.000000 f+2 : 0.000003 f-2 : 0.000007 f+3 : 0.000004 f-3 : 0.000006 16 H s : 0.859461 s : 0.859461 pz : 0.013701 p : 0.038224 px : 0.012221 py : 0.012301 dz2 : 0.000803 d : 0.004033 dxz : 0.000697 dyz : 0.000605 dx2y2 : 0.001522 dxy : 0.000406 f0 : 0.000001 f : 0.000036 f+1 : 0.000007 f-1 : 0.000006 f+2 : 0.000003 f-2 : 0.000004 f+3 : 0.000005 f-3 : 0.000008 17 H s : 0.835867 s : 0.835867 pz : 0.011108 p : 0.039775 px : 0.013975 py : 0.014691 dz2 : 0.000606 d : 0.004020 dxz : 0.001638 dyz : 0.001381 dx2y2 : 0.000192 dxy : 0.000204 f0 : 0.000006 f : 0.000035 f+1 : 0.000014 f-1 : 0.000009 f+2 : 0.000002 f-2 : 0.000002 f+3 : 0.000000 f-3 : 0.000000 18 H s : 0.853823 s : 0.853823 pz : 0.013940 p : 0.039052 px : 0.012745 py : 0.012367 dz2 : 0.000182 d : 0.004080 dxz : 0.000272 dyz : 0.001517 dx2y2 : 0.000981 dxy : 0.001127 f0 : 0.000006 f : 0.000036 f+1 : 0.000001 f-1 : 0.000002 f+2 : 0.000006 f-2 : 0.000005 f+3 : 0.000006 f-3 : 0.000011 19 H s : 0.834591 s : 0.834591 pz : 0.011157 p : 0.039956 px : 0.014248 py : 0.014551 dz2 : 0.000606 d : 0.004082 dxz : 0.001623 dyz : 0.001387 dx2y2 : 0.000247 dxy : 0.000220 f0 : 0.000005 f : 0.000036 f+1 : 0.000014 f-1 : 0.000011 f+2 : 0.000003 f-2 : 0.000002 f+3 : 0.000000 f-3 : 0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : 0.250928 1 C : 0.080453 2 C : -0.056194 3 C : 0.106508 4 C : 0.101474 5 C : 0.123949 6 C : 0.147038 7 C : 0.152895 8 H : -0.111179 9 H : -0.108970 10 H : -0.081456 11 H : -0.053896 12 H : -0.083653 13 H : -0.089047 14 H : -0.063364 15 H : -0.065354 16 H : -0.068293 17 H : -0.061947 18 H : -0.061838 19 H : -0.058052 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.624210 s : 2.624210 pz : 0.936145 p : 2.757049 px : 0.997291 py : 0.823613 dz2 : 0.059881 d : 0.335049 dxz : 0.125150 dyz : 0.029961 dx2y2 : 0.070285 dxy : 0.049770 f0 : 0.003926 f : 0.031004 f+1 : 0.006791 f-1 : 0.002533 f+2 : 0.004229 f-2 : 0.003782 f+3 : 0.005942 f-3 : 0.003800 g0 : 0.000135 g : 0.001761 g+1 : 0.000085 g-1 : 0.000154 g+2 : 0.000218 g-2 : 0.000140 g+3 : 0.000239 g-3 : 0.000168 g+4 : 0.000353 g-4 : 0.000268 1 C s : 2.611046 s : 2.611046 pz : 0.917247 p : 2.717699 px : 0.996346 py : 0.804105 dz2 : 0.114774 d : 0.540375 dxz : 0.151866 dyz : 0.051100 dx2y2 : 0.104022 dxy : 0.118613 f0 : 0.005207 f : 0.047962 f+1 : 0.012954 f-1 : 0.002724 f+2 : 0.005559 f-2 : 0.008012 f+3 : 0.007443 f-3 : 0.006064 g0 : 0.000154 g : 0.002464 g+1 : 0.000249 g-1 : 0.000167 g+2 : 0.000316 g-2 : 0.000170 g+3 : 0.000312 g-3 : 0.000320 g+4 : 0.000404 g-4 : 0.000373 2 C s : 2.542815 s : 2.542815 pz : 0.918204 p : 2.743039 px : 0.910358 py : 0.914476 dz2 : 0.130948 d : 0.699459 dxz : 0.137563 dyz : 0.122162 dx2y2 : 0.155463 dxy : 0.153322 f0 : 0.006640 f : 0.068830 f+1 : 0.011299 f-1 : 0.007763 f+2 : 0.008336 f-2 : 0.009643 f+3 : 0.010919 f-3 : 0.014230 g0 : 0.000168 g : 0.002051 g+1 : 0.000216 g-1 : 0.000155 g+2 : 0.000156 g-2 : 0.000233 g+3 : 0.000260 g-3 : 0.000254 g+4 : 0.000330 g-4 : 0.000279 3 C s : 2.602104 s : 2.602104 pz : 0.793736 p : 2.723458 px : 1.012078 py : 0.917644 dz2 : 0.038262 d : 0.517800 dxz : 0.083307 dyz : 0.060505 dx2y2 : 0.134671 dxy : 0.201054 f0 : 0.003305 f : 0.047660 f+1 : 0.003432 f-1 : 0.003080 f+2 : 0.008018 f-2 : 0.003628 f+3 : 0.010404 f-3 : 0.015793 g0 : 0.000106 g : 0.002471 g+1 : 0.000440 g-1 : 0.000196 g+2 : 0.000262 g-2 : 0.000266 g+3 : 0.000177 g-3 : 0.000098 g+4 : 0.000559 g-4 : 0.000368 4 C s : 2.605568 s : 2.605568 pz : 0.784277 p : 2.721337 px : 1.001768 py : 0.935291 dz2 : 0.044441 d : 0.521398 dxz : 0.108698 dyz : 0.028819 dx2y2 : 0.169725 dxy : 0.169716 f0 : 0.002738 f : 0.047755 f+1 : 0.004211 f-1 : 0.003301 f+2 : 0.005402 f-2 : 0.005672 f+3 : 0.011768 f-3 : 0.014662 g0 : 0.000136 g : 0.002469 g+1 : 0.000449 g-1 : 0.000121 g+2 : 0.000273 g-2 : 0.000356 g+3 : 0.000124 g-3 : 0.000103 g+4 : 0.000336 g-4 : 0.000570 5 C s : 2.542115 s : 2.542115 pz : 0.928524 p : 2.730796 px : 0.909723 py : 0.892549 dz2 : 0.084292 d : 0.548816 dxz : 0.112733 dyz : 0.088435 dx2y2 : 0.135632 dxy : 0.127724 f0 : 0.006050 f : 0.052873 f+1 : 0.004998 f-1 : 0.005884 f+2 : 0.007252 f-2 : 0.007208 f+3 : 0.009793 f-3 : 0.011688 g0 : 0.000074 g : 0.001452 g+1 : 0.000090 g-1 : 0.000183 g+2 : 0.000095 g-2 : 0.000151 g+3 : 0.000180 g-3 : 0.000109 g+4 : 0.000291 g-4 : 0.000279 6 C s : 2.539714 s : 2.539714 pz : 0.922557 p : 2.712004 px : 0.894489 py : 0.894958 dz2 : 0.125008 d : 0.547770 dxz : 0.084194 dyz : 0.082905 dx2y2 : 0.104942 dxy : 0.150721 f0 : 0.006933 f : 0.052091 f+1 : 0.006756 f-1 : 0.004281 f+2 : 0.006935 f-2 : 0.008103 f+3 : 0.008012 f-3 : 0.011071 g0 : 0.000104 g : 0.001384 g+1 : 0.000080 g-1 : 0.000153 g+2 : 0.000209 g-2 : 0.000046 g+3 : 0.000173 g-3 : 0.000156 g+4 : 0.000300 g-4 : 0.000161 7 C s : 2.537447 s : 2.537447 pz : 0.909472 p : 2.708536 px : 0.884213 py : 0.914852 dz2 : 0.147894 d : 0.547732 dxz : 0.101905 dyz : 0.045070 dx2y2 : 0.130186 dxy : 0.122676 f0 : 0.005082 f : 0.052005 f+1 : 0.009746 f-1 : 0.005580 f+2 : 0.006807 f-2 : 0.007425 f+3 : 0.008293 f-3 : 0.009071 g0 : 0.000174 g : 0.001387 g+1 : 0.000080 g-1 : 0.000049 g+2 : 0.000169 g-2 : 0.000161 g+3 : 0.000159 g-3 : 0.000218 g+4 : 0.000092 g-4 : 0.000283 8 H s : 0.814032 s : 0.814032 pz : 0.083036 p : 0.237758 px : 0.087548 py : 0.067174 dz2 : 0.014773 d : 0.057799 dxz : 0.012979 dyz : 0.007246 dx2y2 : 0.010471 dxy : 0.012330 f0 : 0.000158 f : 0.001590 f+1 : 0.000467 f-1 : 0.000032 f+2 : 0.000241 f-2 : 0.000317 f+3 : 0.000155 f-3 : 0.000220 9 H s : 0.810019 s : 0.810019 pz : 0.108108 p : 0.239141 px : 0.056630 py : 0.074404 dz2 : 0.017229 d : 0.058226 dxz : 0.018141 dyz : 0.014856 dx2y2 : 0.003816 dxy : 0.004184 f0 : 0.000447 f : 0.001583 f+1 : 0.000364 f-1 : 0.000292 f+2 : 0.000213 f-2 : 0.000222 f+3 : 0.000024 f-3 : 0.000020 10 H s : 0.791548 s : 0.791548 pz : 0.107180 p : 0.229105 px : 0.052226 py : 0.069698 dz2 : 0.018038 d : 0.059196 dxz : 0.018260 dyz : 0.015107 dx2y2 : 0.003678 dxy : 0.004112 f0 : 0.000460 f : 0.001608 f+1 : 0.000379 f-1 : 0.000316 f+2 : 0.000196 f-2 : 0.000218 f+3 : 0.000021 f-3 : 0.000018 11 H s : 0.757034 s : 0.757034 pz : 0.103750 p : 0.231264 px : 0.059915 py : 0.067598 dz2 : 0.019558 d : 0.063918 dxz : 0.018250 dyz : 0.015656 dx2y2 : 0.004853 dxy : 0.005601 f0 : 0.000460 f : 0.001680 f+1 : 0.000368 f-1 : 0.000317 f+2 : 0.000245 f-2 : 0.000231 f+3 : 0.000042 f-3 : 0.000017 12 H s : 0.791753 s : 0.791753 pz : 0.067842 p : 0.230796 px : 0.076762 py : 0.086192 dz2 : 0.005878 d : 0.059469 dxz : 0.009235 dyz : 0.010016 dx2y2 : 0.020850 dxy : 0.013490 f0 : 0.000151 f : 0.001635 f+1 : 0.000129 f-1 : 0.000150 f+2 : 0.000081 f-2 : 0.000318 f+3 : 0.000357 f-3 : 0.000450 13 H s : 0.798328 s : 0.798328 pz : 0.066252 p : 0.230164 px : 0.057526 py : 0.106387 dz2 : 0.005015 d : 0.058931 dxz : 0.002952 dyz : 0.016194 dx2y2 : 0.016148 dxy : 0.018621 f0 : 0.000178 f : 0.001624 f+1 : 0.000049 f-1 : 0.000180 f+2 : 0.000202 f-2 : 0.000173 f+3 : 0.000359 f-3 : 0.000484 14 H s : 0.766694 s : 0.766694 pz : 0.106698 p : 0.233429 px : 0.068516 py : 0.058215 dz2 : 0.018241 d : 0.061615 dxz : 0.019091 dyz : 0.017282 dx2y2 : 0.002808 dxy : 0.004192 f0 : 0.000494 f : 0.001627 f+1 : 0.000395 f-1 : 0.000326 f+2 : 0.000162 f-2 : 0.000218 f+3 : 0.000017 f-3 : 0.000016 15 H s : 0.771055 s : 0.771055 pz : 0.082429 p : 0.230816 px : 0.090664 py : 0.057723 dz2 : 0.017686 d : 0.061835 dxz : 0.012304 dyz : 0.007045 dx2y2 : 0.010409 dxy : 0.014391 f0 : 0.000212 f : 0.001648 f+1 : 0.000456 f-1 : 0.000021 f+2 : 0.000240 f-2 : 0.000311 f+3 : 0.000172 f-3 : 0.000235 16 H s : 0.777112 s : 0.777112 pz : 0.070231 p : 0.228142 px : 0.078083 py : 0.079828 dz2 : 0.011400 d : 0.061385 dxz : 0.009702 dyz : 0.009237 dx2y2 : 0.019221 dxy : 0.011825 f0 : 0.000090 f : 0.001653 f+1 : 0.000252 f-1 : 0.000239 f+2 : 0.000150 f-2 : 0.000252 f+3 : 0.000295 f-3 : 0.000375 17 H s : 0.768421 s : 0.768421 pz : 0.110899 p : 0.229967 px : 0.059130 py : 0.059938 dz2 : 0.017327 d : 0.061909 dxz : 0.021490 dyz : 0.020060 dx2y2 : 0.001572 dxy : 0.001460 f0 : 0.000453 f : 0.001651 f+1 : 0.000538 f-1 : 0.000475 f+2 : 0.000092 f-2 : 0.000086 f+3 : 0.000004 f-3 : 0.000002 18 H s : 0.772327 s : 0.772327 pz : 0.062075 p : 0.226318 px : 0.061922 py : 0.102320 dz2 : 0.004716 d : 0.061537 dxz : 0.002890 dyz : 0.019481 dx2y2 : 0.016596 dxy : 0.017853 f0 : 0.000219 f : 0.001657 f+1 : 0.000054 f-1 : 0.000170 f+2 : 0.000220 f-2 : 0.000161 f+3 : 0.000341 f-3 : 0.000491 19 H s : 0.764434 s : 0.764434 pz : 0.109778 p : 0.229767 px : 0.056705 py : 0.063285 dz2 : 0.018476 d : 0.062199 dxz : 0.021207 dyz : 0.018996 dx2y2 : 0.001853 dxy : 0.001667 f0 : 0.000500 f : 0.001652 f+1 : 0.000544 f-1 : 0.000427 f+2 : 0.000093 f-2 : 0.000082 f+3 : 0.000005 f-3 : 0.000002 ***************************** * 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 6.2284 6.0000 -0.2284 3.9068 3.9068 -0.0000 1 C 6.1087 6.0000 -0.1087 3.9009 3.9009 -0.0000 2 C 5.9254 6.0000 0.0746 3.8351 3.8351 -0.0000 3 C 6.1820 6.0000 -0.1820 3.9415 3.9415 0.0000 4 C 6.0862 6.0000 -0.0862 3.8979 3.8979 -0.0000 5 C 6.1858 6.0000 -0.1858 3.9113 3.9113 0.0000 6 C 6.2390 6.0000 -0.2390 3.8894 3.8894 0.0000 7 C 6.2479 6.0000 -0.2479 3.8422 3.8422 -0.0000 8 H 0.9002 1.0000 0.0998 1.0250 1.0250 -0.0000 9 H 0.9123 1.0000 0.0877 1.0468 1.0468 -0.0000 10 H 0.9107 1.0000 0.0893 1.0377 1.0377 -0.0000 11 H 0.9127 1.0000 0.0873 1.0329 1.0329 -0.0000 12 H 0.8994 1.0000 0.1006 1.0332 1.0332 0.0000 13 H 0.9080 1.0000 0.0920 1.0228 1.0228 -0.0000 14 H 0.8890 1.0000 0.1110 1.0000 1.0000 0.0000 15 H 0.9073 1.0000 0.0927 1.0101 1.0101 0.0000 16 H 0.9018 1.0000 0.0982 1.0083 1.0083 0.0000 17 H 0.8797 1.0000 0.1203 1.0150 1.0150 0.0000 18 H 0.8970 1.0000 0.1030 1.0164 1.0164 -0.0000 19 H 0.8787 1.0000 0.1213 1.0205 1.0205 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 1.8440 B( 0-C , 8-H ) : 0.9912 B( 0-C , 9-H ) : 0.9954 B( 1-C , 2-C ) : 0.9885 B( 1-C , 10-H ) : 0.9871 B( 2-C , 3-C ) : 0.9731 B( 2-C , 7-C ) : 0.8804 B( 2-C , 11-H ) : 0.9547 B( 3-C , 4-C ) : 1.8417 B( 3-C , 12-H ) : 0.9918 B( 4-C , 5-C ) : 0.9952 B( 4-C , 13-H ) : 0.9839 B( 5-C , 6-C ) : 0.9473 B( 5-C , 14-H ) : 0.9630 B( 5-C , 15-H ) : 0.9716 B( 6-C , 7-C ) : 0.9388 B( 6-C , 16-H ) : 0.9840 B( 6-C , 17-H ) : 0.9791 B( 7-C , 18-H ) : 0.9888 B( 7-C , 19-H ) : 0.9792 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 3 sec Total time .... 63.328 sec Sum of individual times .... 60.610 sec ( 95.7%) SCF preparation .... 0.630 sec ( 1.0%) Fock matrix formation .... 54.165 sec ( 85.5%) Startup .... 0.195 sec ( 0.4% of F) Split-RI-J .... 44.795 sec ( 82.7% of F) XC integration .... 11.006 sec ( 20.3% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 1.427 sec ( 13.0% of XC) Density eval. .... 3.600 sec ( 32.7% of XC) XC-Functional eval. .... 0.056 sec ( 0.5% of XC) XC-Potential eval. .... 4.878 sec ( 44.3% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.649 sec ( 1.0%) Total Energy calculation .... 0.264 sec ( 0.4%) Population analysis .... 0.195 sec ( 0.3%) Orbital Transformation .... 0.544 sec ( 0.9%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 2.259 sec ( 3.6%) SOSCF solution .... 1.905 sec ( 3.0%) Finished LeanSCF after 63.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 154.8 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 20 Number of basis functions ... 1196 Max core memory ... 4096 MB Dipole integrals ... YES Quadrupole integrals ... NO Linear momentum integrals ... NO Angular momentum integrals ... NO Higher moments length integrals ... NO Higher moments velocity integrals ... NO Kinetic energy integrals ... NO GIAO right hand sides ... NO GIAO dipole derivative integrals ... NO SOC integrals ... NO EPR diamagnetic integrals (GIAO) ... NO EPR gauge integrals ... NO Field gradient integrals ... NO ( 0 nuclei) Spin-dipole/Fermi contact integrals ... YES ( 12 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... YES ( 12 nuclei) Geometric perturbations ... NO ( 20 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1039, 0.1724, -0.0318) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) Calculating integrals ... Nucleus-Orbit integrals done ( 2.7 sec) Calculating integrals ... SD/FC/EFG integrals done ( 2.2 sec) Property integrals calculated in 5.0 sec Maximum memory used throughout the entire PROPINT-calculation: 157.3 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -311.741154245968 ------------------------- -------------------- ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 20 Number of basis functions ... 1196 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 ... 0.103938 0.172430 -0.031794 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... NO ( 60 perturbations) Nucleus-orbit perturbations ... YES ( 30 perturbations) Spin-dipole/Fermi contact perturbations ... YES ( 70 perturbations) Total number of real perturbations ... 0 Total number of imaginary perturbations ... 30 Total number of triplet perturbations ... 70 Total number of SOC perturbations ... 0 Using XC Grid ... (orca_sscc.grid_cpscf.tmp) Recalculating density on grid ... (orca_sscc.grho_cpscf0.tmp) done Calculating the xc-kernel ... (orca_sscc.fxc_cpscf0.tmp) done *************************** * IMAGINARY PERTURBATIONS * *************************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 1196 Dimension of the CPSCF-problem ... 34980 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 30 Perturbation type ... IMAGINARY ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 3.0318e-17 ( 1.2 sec 30/ 30 done) CP-SCF equations solved in 1.2 sec Response densities calculated in 0.8 sec ************************* * TRIPLET PERTURBATIONS * ************************* ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 1196 Dimension of the CPSCF-problem ... 34980 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 70 Perturbation type ... TRIPLET ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 6.9933e-01 ( 16.8 sec 0/ 70 done) ITERATION 1: ||err||_max = 8.2719e-02 ( 16.5 sec 0/ 70 done) ITERATION 2: ||err||_max = 2.2356e-02 ( 16.3 sec 0/ 70 done) ITERATION 3: ||err||_max = 2.0196e-03 ( 16.4 sec 5/ 70 done) ITERATION 4: ||err||_max = 2.6776e-04 ( 15.3 sec 60/ 70 done) ITERATION 5: ||err||_max = 2.8690e-05 ( 2.4 sec 70/ 70 done) CP-SCF equations solved in 83.7 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 1664.5 MB ************************************************************ * Program running with 10 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... orca_sscc.gbw Number of atoms ... 20 Number of basis functions ... 1196 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 ... 0.103938 0.172430 -0.031794 General magnetic properties: Magnetizability ... NO EPR properties: g-Tensor (aka g-matrix) ... NO Zero-Field splitting spin-orbit ... NO Zero-field splitting spin-spin ... NO Hyperfine couplings ... NO ( 0 nuclei) Quadrupole couplings ... NO ( 0 nuclei) Contact density ... NO ( 0 nuclei) NMR properties: Chemical shifts ... NO ( 0 nuclei) Spin-rotation constants ... NO ( 0 nuclei) Spin-spin couplings ... YES ( 12 nuclei, 53 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 : -311.7411542459684597 Eh Basis : AO X Y Z Electronic contribution: 0.870522903 1.756095598 -0.348794207 Nuclear contribution : -1.126577461 -1.868939803 0.344609350 ----------------------------------------- Total Dipole Moment : -0.256054558 -0.112844205 -0.004184857 ----------------------------------------- Magnitude (a.u.) : 0.279848645 Magnitude (Debye) : 0.711318727 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.146737 0.044865 0.037025 Rotational constants in MHz : 4399.054275 1345.032531 1109.973020 Dipole components along the rotational axes: x,y,z [a.u.] : 0.239180 -0.145266 -0.002414 x,y,z [Debye]: 0.607948 -0.369237 -0.006136 Dipole moment calculation done in 0.1 sec ----------------------------------------------------------------------- NMR SPIN-SPIN COUPLING CONSTANTS ================================ Number of nuclear pairs to calculate something: 53 ---- Number of nuclear pairs to calculate DSO terms: 53 Number of nuclear pairs to calculate PSO terms: 53 Number of nuclear pairs to calculate FC terms: 53 Number of nuclear pairs to calculate SD terms: 53 Number of nuclear pairs to calculate SD/FC terms: 53 ----------------------------------------------------------------------- Performing DSO num. integration ... done ( 0.3 sec) Processing PSO nuclear pairs ... done ( 1.3 sec) Processing SD/FC nuclear pairs ... done ( 2.4 sec) ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 9 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8801 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -7.5218 0.2973 0.3317 3.7809 -5.7703 3.9719 8.9122 2.3202 3.2890 Paramagnetic contribution to J (Hz): 7.6743 -0.4261 0.0103 -3.4320 4.9584 -2.7812 -7.3958 -1.3578 -1.4246 Fermi-contact contribution to J (Hz): 3.0636 0.0000 0.0000 0.0000 3.0636 0.0000 0.0000 0.0000 3.0636 Spin-dipolar contribution to J (Hz): 0.6685 -0.5504 -0.9504 0.2041 -0.0447 0.4180 0.9070 0.0608 0.4042 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.9691 1.0294 -0.0964 1.0294 2.6643 -1.7095 -0.0964 -1.7095 -0.6951 Total spin-spin coupling tensor J (Hz): 1.9155 0.3501 -0.7048 1.5824 4.8713 -0.1008 2.3270 -0.6862 4.6371 Diagonalized JT*J matrix: J[8,9](DSO) -8.542 -6.631 5.170 iso= -3.334 J[8,9](PSO) 8.542 5.411 -2.744 iso= 3.736 J[8,9](FC) 3.064 3.064 3.064 iso= 3.064 J[8,9](SD) 0.716 -0.174 0.486 iso= 0.343 J[8,9](SD/FC) -2.192 3.548 -1.356 iso= 0.000 --------------- --------------- --------------- --------------- J[8,9](Total) 1.588 5.217 4.620 iso= 3.808 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 10 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4657 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.3145 -0.3075 1.0848 -2.9765 -1.2359 -0.6392 -5.4444 0.6183 -2.6008 Paramagnetic contribution to J (Hz): -1.7170 -0.2574 -1.9599 2.6272 0.8178 0.6316 5.1003 -0.7330 1.6809 Fermi-contact contribution to J (Hz): 10.3707 0.0000 0.0000 0.0000 10.3707 0.0000 0.0000 0.0000 10.3707 Spin-dipolar contribution to J (Hz): 0.1047 0.0951 0.3692 -0.2301 -0.1276 -0.0170 -0.4383 0.1365 -0.0373 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2905 0.1445 0.1716 0.1445 0.1077 -0.0177 0.1716 -0.0177 0.1829 Total spin-spin coupling tensor J (Hz): 10.7825 -0.3252 -0.3343 -0.4349 9.9326 -0.0424 -0.6108 0.0042 9.5965 Diagonalized JT*J matrix: J[8,10](DSO) -3.594 -1.549 3.621 iso= -0.507 J[8,10](PSO) 2.397 1.067 -2.683 iso= 0.261 J[8,10](FC) 10.371 10.371 10.371 iso= 10.371 J[8,10](SD) -0.032 -0.166 0.137 iso= -0.020 J[8,10](SD/FC) 0.246 0.142 -0.387 iso= 0.000 --------------- --------------- --------------- --------------- J[8,10](Total) 9.387 9.865 11.059 iso= 10.104 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7217 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.9628 0.1854 1.2487 0.9393 -2.5982 0.4056 3.3246 0.0500 -0.8648 Paramagnetic contribution to J (Hz): 1.0896 -0.1867 -1.1228 -0.9171 2.4361 -0.4412 -3.1366 -0.0941 0.6968 Fermi-contact contribution to J (Hz): 0.0770 0.0000 0.0000 0.0000 0.0770 0.0000 0.0000 0.0000 0.0770 Spin-dipolar contribution to J (Hz): 0.0108 0.0215 0.0550 -0.0357 0.0096 -0.0132 -0.0854 0.0154 0.0036 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1585 0.0373 -0.1594 0.0373 0.2718 -0.1463 -0.1594 -0.1463 -0.1133 Total spin-spin coupling tensor J (Hz): 0.0562 0.0575 0.0215 0.0238 0.1962 -0.1951 -0.0568 -0.1749 -0.2007 Diagonalized JT*J matrix: J[8,11](DSO) -1.780 -2.291 -0.355 iso= -1.475 J[8,11](PSO) 1.847 2.151 0.224 iso= 1.407 J[8,11](FC) 0.077 0.077 0.077 iso= 0.077 J[8,11](SD) 0.017 0.007 0.000 iso= 0.008 J[8,11](SD/FC) -0.125 0.277 -0.152 iso= 0.000 --------------- --------------- --------------- --------------- J[8,11](Total) 0.037 0.220 -0.205 iso= 0.017 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3269 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.5181 0.1638 0.4429 -2.2249 -0.5731 -1.0170 0.9970 -0.1884 -0.5573 Paramagnetic contribution to J (Hz): 0.5721 -0.2517 -0.3639 2.1210 0.5632 0.9699 -0.9380 0.1681 0.5123 Fermi-contact contribution to J (Hz): 0.1053 0.0000 0.0000 0.0000 0.1053 0.0000 0.0000 0.0000 0.1053 Spin-dipolar contribution to J (Hz): 0.0226 -0.0257 -0.0327 -0.0161 0.0114 0.0110 -0.0237 -0.0175 0.0307 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0391 0.0358 0.0293 0.0358 -0.0169 -0.0373 0.0293 -0.0373 0.0561 Total spin-spin coupling tensor J (Hz): 0.1427 -0.0777 0.0757 -0.0843 0.0899 -0.0734 0.0646 -0.0751 0.1470 Diagonalized JT*J matrix: J[8,12](DSO) -1.410 -1.229 0.990 iso= -0.550 J[8,12](PSO) 1.340 1.166 -0.859 iso= 0.549 J[8,12](FC) 0.105 0.105 0.105 iso= 0.105 J[8,12](SD) -0.008 0.056 0.016 iso= 0.022 J[8,12](SD/FC) -0.002 -0.024 0.026 iso= 0.000 --------------- --------------- --------------- --------------- J[8,12](Total) 0.026 0.075 0.279 iso= 0.127 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4253 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.0752 0.1258 0.7349 2.2744 -0.8426 0.6667 -0.0114 0.0173 -1.1578 Paramagnetic contribution to J (Hz): 0.0334 -0.0568 -0.6994 -2.1917 0.7773 -0.6516 0.0218 -0.0293 1.0912 Fermi-contact contribution to J (Hz): 0.1598 0.0000 0.0000 0.0000 0.1598 0.0000 0.0000 0.0000 0.1598 Spin-dipolar contribution to J (Hz): 0.0183 0.0206 -0.0290 -0.0142 0.0134 0.0146 -0.0317 0.0166 0.0125 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0695 0.0027 0.0656 0.0027 0.0430 0.0388 0.0656 0.0388 0.0265 Total spin-spin coupling tensor J (Hz): 0.2171 0.0922 0.0720 0.0712 0.1509 0.0685 0.0443 0.0434 0.1321 Diagonalized JT*J matrix: J[8,18](DSO) -1.517 -1.282 0.874 iso= -0.642 J[8,18](PSO) 1.439 1.241 -0.778 iso= 0.634 J[8,18](FC) 0.160 0.160 0.160 iso= 0.160 J[8,18](SD) -0.009 0.047 0.006 iso= 0.015 J[8,18](SD/FC) 0.011 -0.057 0.046 iso= -0.000 --------------- --------------- --------------- --------------- J[8,18](Total) 0.083 0.109 0.308 iso= 0.167 ----------------------------------------------------------- NUCLEUS A = H 8 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5375 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.7568 0.0826 0.6969 0.3656 -1.2086 0.1428 -1.7792 -0.1188 -1.4690 Paramagnetic contribution to J (Hz): -0.6148 -0.0401 -0.7076 -0.3482 1.1418 -0.1383 1.7515 0.1324 1.4066 Fermi-contact contribution to J (Hz): -0.0013 0.0000 0.0000 0.0000 -0.0013 0.0000 0.0000 0.0000 -0.0013 Spin-dipolar contribution to J (Hz): -0.0316 -0.0205 0.0108 0.0140 0.0071 -0.0115 0.0187 0.0314 -0.0326 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0037 -0.0119 -0.0088 -0.0119 0.0071 -0.0055 -0.0088 -0.0055 -0.0034 Total spin-spin coupling tensor J (Hz): 0.1055 0.0100 -0.0087 0.0196 -0.0538 -0.0125 -0.0177 0.0395 -0.0997 Diagonalized JT*J matrix: J[8,19](DSO) -1.243 0.166 -0.844 iso= -0.640 J[8,19](PSO) 1.186 -0.108 0.856 iso= 0.645 J[8,19](FC) -0.001 -0.001 -0.001 iso= -0.001 J[8,19](SD) 0.008 -0.048 -0.017 iso= -0.019 J[8,19](SD/FC) -0.000 0.003 -0.003 iso= -0.000 --------------- --------------- --------------- --------------- J[8,19](Total) -0.051 0.012 -0.009 iso= -0.016 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 10 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1126 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.6059 -1.0792 -2.4109 -1.4266 -3.8945 2.2988 -3.2376 2.4417 -0.6055 Paramagnetic contribution to J (Hz): 4.5584 0.9027 2.0986 1.2018 3.5910 -2.4006 2.8077 -2.5256 -0.0994 Fermi-contact contribution to J (Hz): 17.7988 0.0000 0.0000 0.0000 17.7988 0.0000 0.0000 0.0000 17.7988 Spin-dipolar contribution to J (Hz): 0.4339 -0.0514 0.0990 -0.0500 0.0004 0.0917 0.1046 0.0885 0.2287 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -1.3218 0.3379 0.0111 0.3379 0.4375 0.1776 0.0111 0.1776 0.8843 Total spin-spin coupling tensor J (Hz): 16.8633 0.1099 -0.2020 0.0631 17.9332 0.1675 -0.3142 0.1823 18.2069 Diagonalized JT*J matrix: J[9,10](DSO) -5.358 -5.099 1.352 iso= -3.035 J[9,10](PSO) 5.187 4.795 -1.932 iso= 2.683 J[9,10](FC) 17.799 17.799 17.799 iso= 17.799 J[9,10](SD) 0.467 -0.045 0.242 iso= 0.221 J[9,10](SD/FC) -1.291 0.431 0.860 iso= -0.000 --------------- --------------- --------------- --------------- J[9,10](Total) 16.803 17.881 18.319 iso= 17.668 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4231 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.3357 -1.1270 -2.0169 1.0274 1.6208 -0.1609 3.6062 -1.2839 0.4634 Paramagnetic contribution to J (Hz): -2.5517 0.9874 2.2598 -1.1633 -2.0210 0.0706 -3.3521 1.1953 -0.9510 Fermi-contact contribution to J (Hz): -0.4741 0.0000 0.0000 0.0000 -0.4741 0.0000 0.0000 0.0000 -0.4741 Spin-dipolar contribution to J (Hz): 0.1346 0.0024 0.0731 -0.0575 0.0108 0.0300 -0.0629 0.0526 0.0956 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.7533 -0.1053 0.2245 -0.1053 -0.2201 -0.1887 0.2245 -0.1887 -0.5333 Total spin-spin coupling tensor J (Hz): 1.1978 -0.2425 0.5406 -0.2987 -1.0836 -0.2491 0.4157 -0.2248 -1.3994 Diagonalized JT*J matrix: J[9,11](DSO) 1.884 3.144 0.392 iso= 1.807 J[9,11](PSO) -2.276 -2.397 -0.852 iso= -1.841 J[9,11](FC) -0.474 -0.474 -0.474 iso= -0.474 J[9,11](SD) -0.011 0.141 0.111 iso= 0.080 J[9,11](SD/FC) -0.168 0.713 -0.545 iso= -0.000 --------------- --------------- --------------- --------------- J[9,11](Total) -1.045 1.128 -1.367 iso= -0.428 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8675 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.6864 -0.1873 -0.8930 -2.1243 1.0942 1.2474 0.5967 -0.4301 -0.8716 Paramagnetic contribution to J (Hz): 0.7244 0.0163 0.8894 1.9574 -1.0170 -1.2444 -0.5912 0.4660 0.7568 Fermi-contact contribution to J (Hz): 0.0404 0.0000 0.0000 0.0000 0.0404 0.0000 0.0000 0.0000 0.0404 Spin-dipolar contribution to J (Hz): 0.0398 0.0120 -0.0262 -0.0124 0.0106 -0.0085 0.0145 -0.0352 -0.0206 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1090 0.0050 -0.0196 0.0050 0.1142 0.0183 -0.0196 0.0183 -0.0052 Total spin-spin coupling tensor J (Hz): 0.0093 -0.1540 -0.0494 -0.1744 0.2424 0.0127 0.0004 0.0190 -0.1002 Diagonalized JT*J matrix: J[9,12](DSO) -1.251 -0.924 1.711 iso= -0.155 J[9,12](PSO) 1.143 0.820 -1.499 iso= 0.155 J[9,12](FC) 0.040 0.040 0.040 iso= 0.040 J[9,12](SD) 0.037 -0.021 0.014 iso= 0.010 J[9,12](SD/FC) -0.038 -0.022 0.060 iso= 0.000 --------------- --------------- --------------- --------------- J[9,12](Total) -0.069 -0.107 0.328 iso= 0.051 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7276 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.5770 -0.5413 -1.3328 2.3787 -0.2758 -1.2703 -0.3814 0.0660 0.1839 Paramagnetic contribution to J (Hz): -0.4056 0.6422 1.2300 -2.2649 0.1595 1.2412 0.2837 -0.1255 -0.2644 Fermi-contact contribution to J (Hz): 0.1246 0.0000 0.0000 0.0000 0.1246 0.0000 0.0000 0.0000 0.1246 Spin-dipolar contribution to J (Hz): 0.0339 -0.0219 -0.0146 0.0115 0.0305 -0.0078 0.0148 0.0250 -0.0197 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0533 0.0642 -0.0644 0.0642 0.0388 -0.0336 -0.0644 -0.0336 0.0145 Total spin-spin coupling tensor J (Hz): 0.2766 0.1432 -0.1819 0.1895 0.0776 -0.0705 -0.1473 -0.0681 0.0388 Diagonalized JT*J matrix: J[9,18](DSO) -0.835 -0.442 1.762 iso= 0.162 J[9,18](PSO) 0.683 0.334 -1.528 iso= -0.170 J[9,18](FC) 0.125 0.125 0.125 iso= 0.125 J[9,18](SD) 0.035 -0.007 0.017 iso= 0.015 J[9,18](SD/FC) -0.015 -0.056 0.071 iso= 0.000 --------------- --------------- --------------- --------------- J[9,18](Total) -0.007 -0.046 0.447 iso= 0.131 ----------------------------------------------------------- NUCLEUS A = H 9 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4059 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.4889 -0.6496 -1.4959 0.2137 -1.8517 -0.1418 -2.0958 0.3636 -0.5271 Paramagnetic contribution to J (Hz): 0.5998 0.6468 1.3963 -0.2179 1.7666 0.1533 1.9769 -0.3555 0.5090 Fermi-contact contribution to J (Hz): -0.0076 0.0000 0.0000 0.0000 -0.0076 0.0000 0.0000 0.0000 -0.0076 Spin-dipolar contribution to J (Hz): -0.0251 -0.0183 0.0384 -0.0016 -0.0188 0.0066 -0.0226 -0.0246 0.0170 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1429 -0.0412 -0.0764 -0.0412 0.0378 0.0085 -0.0764 0.0085 0.1050 Total spin-spin coupling tensor J (Hz): -0.0647 -0.0623 -0.1377 -0.0471 -0.0737 0.0266 -0.2179 -0.0081 0.0962 Diagonalized JT*J matrix: J[9,19](DSO) -1.894 -1.611 0.637 iso= -0.956 J[9,19](PSO) 1.806 1.544 -0.475 iso= 0.958 J[9,19](FC) -0.008 -0.008 -0.008 iso= -0.008 J[9,19](SD) -0.003 0.002 -0.026 iso= -0.009 J[9,19](SD/FC) 0.034 0.032 -0.065 iso= -0.000 --------------- --------------- --------------- --------------- J[9,19](Total) -0.065 -0.041 0.063 iso= -0.014 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 11 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1018 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -5.6867 0.4311 0.6130 0.6641 -3.8645 2.3727 1.3072 2.3971 1.8378 Paramagnetic contribution to J (Hz): 5.4327 -0.3062 -0.2967 -0.6009 3.6340 -2.1971 -1.1304 -2.1926 -1.5315 Fermi-contact contribution to J (Hz): 10.8024 0.0000 0.0000 0.0000 10.8024 0.0000 0.0000 0.0000 10.8024 Spin-dipolar contribution to J (Hz): -0.0487 0.0033 -0.0462 -0.0070 0.0361 -0.0410 -0.0524 -0.0353 -0.0740 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.4116 -0.1726 -0.6499 -0.1726 0.3942 -0.0152 -0.6499 -0.0152 0.0175 Total spin-spin coupling tensor J (Hz): 10.0880 -0.0443 -0.3797 -0.1164 11.0022 0.1193 -0.5254 0.1539 11.0522 Diagonalized JT*J matrix: J[10,11](DSO) -3.937 -4.655 0.879 iso= -2.571 J[10,11](PSO) 3.936 4.371 -0.772 iso= 2.512 J[10,11](FC) 10.802 10.802 10.802 iso= 10.802 J[10,11](SD) -0.087 0.049 -0.049 iso= -0.029 J[10,11](SD/FC) -0.806 0.356 0.450 iso= -0.000 --------------- --------------- --------------- --------------- J[10,11](Total) 9.908 10.923 11.311 iso= 10.714 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0209 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.6073 0.7604 -0.0329 -1.3021 -0.4124 -4.0002 0.5273 0.0242 2.0958 Paramagnetic contribution to J (Hz): 1.4618 -0.8956 0.2139 1.1662 0.3961 3.6967 -0.3378 -0.3178 -1.9013 Fermi-contact contribution to J (Hz): -0.1641 0.0000 0.0000 0.0000 -0.1641 0.0000 0.0000 0.0000 -0.1641 Spin-dipolar contribution to J (Hz): -0.0100 -0.0082 0.0181 0.0079 0.0374 -0.0277 0.0253 0.0008 0.0451 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0307 0.1214 -0.2222 0.1214 -0.0777 0.0000 -0.2222 0.0000 0.1084 Total spin-spin coupling tensor J (Hz): -0.3503 -0.0219 -0.0232 -0.0066 -0.2207 -0.3312 -0.0074 -0.2927 0.1838 Diagonalized JT*J matrix: J[10,12](DSO) -0.019 1.052 -0.956 iso= 0.025 J[10,12](PSO) 0.218 -1.069 0.808 iso= -0.014 J[10,12](FC) -0.164 -0.164 -0.164 iso= -0.164 J[10,12](SD) 0.024 0.014 0.035 iso= 0.024 J[10,12](SD/FC) -0.230 0.261 -0.031 iso= -0.000 --------------- --------------- --------------- --------------- J[10,12](Total) -0.172 0.093 -0.309 iso= -0.129 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5382 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.4154 0.0021 1.4895 -1.5111 -0.9193 -1.6901 0.3451 0.0234 -0.5080 Paramagnetic contribution to J (Hz): 0.4646 -0.0567 -1.4270 1.4287 0.9042 1.6430 -0.2621 -0.0567 0.4803 Fermi-contact contribution to J (Hz): 0.0771 0.0000 0.0000 0.0000 0.0771 0.0000 0.0000 0.0000 0.0771 Spin-dipolar contribution to J (Hz): 0.0291 -0.0098 0.0067 0.0172 -0.0075 -0.0025 -0.0345 -0.0230 0.0132 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0749 -0.0035 -0.0093 -0.0035 0.0326 -0.0318 -0.0093 -0.0318 0.0423 Total spin-spin coupling tensor J (Hz): 0.0806 -0.0678 0.0598 -0.0688 0.0872 -0.0813 0.0392 -0.0881 0.1049 Diagonalized JT*J matrix: J[10,13](DSO) -1.525 -1.302 0.984 iso= -0.614 J[10,13](PSO) 1.468 1.257 -0.876 iso= 0.616 J[10,13](FC) 0.077 0.077 0.077 iso= 0.077 J[10,13](SD) -0.012 0.039 0.008 iso= 0.012 J[10,13](SD/FC) -0.004 -0.030 0.034 iso= 0.000 --------------- --------------- --------------- --------------- J[10,13](Total) 0.004 0.041 0.228 iso= 0.091 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5196 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 1.0902 0.4784 1.6431 -0.3067 -0.3831 -0.2212 -1.1075 0.0167 -0.6743 Paramagnetic contribution to J (Hz): -0.9721 -0.4853 -1.6081 0.3042 0.3081 0.2155 1.1456 -0.0203 0.6057 Fermi-contact contribution to J (Hz): -0.1059 0.0000 0.0000 0.0000 -0.1059 0.0000 0.0000 0.0000 -0.1059 Spin-dipolar contribution to J (Hz): 0.0050 -0.0038 0.0012 -0.0016 -0.0042 0.0052 -0.0042 0.0047 0.0037 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0558 0.0447 -0.0820 0.0447 0.0258 0.0182 -0.0820 0.0182 -0.0817 Total spin-spin coupling tensor J (Hz): 0.0730 0.0340 -0.0459 0.0406 -0.1593 0.0177 -0.0480 0.0192 -0.2525 Diagonalized JT*J matrix: J[10,14](DSO) 0.981 -0.462 -0.486 iso= 0.011 J[10,14](PSO) -0.883 0.388 0.436 iso= -0.019 J[10,14](FC) -0.106 -0.106 -0.106 iso= -0.106 J[10,14](SD) 0.004 -0.000 0.001 iso= 0.001 J[10,14](SD/FC) 0.088 0.022 -0.110 iso= -0.000 --------------- --------------- --------------- --------------- J[10,14](Total) 0.084 -0.158 -0.264 iso= -0.113 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9266 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.1826 0.9627 1.5758 1.1257 -0.8897 0.9891 -0.2342 0.0086 -1.3835 Paramagnetic contribution to J (Hz): 0.2655 -0.9014 -1.5357 -1.0448 0.8669 -0.9612 0.2934 0.0230 1.3415 Fermi-contact contribution to J (Hz): -0.0019 0.0000 0.0000 0.0000 -0.0019 0.0000 0.0000 0.0000 -0.0019 Spin-dipolar contribution to J (Hz): 0.0119 -0.0058 0.0015 0.0054 0.0003 0.0049 -0.0033 -0.0056 0.0053 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0553 -0.0106 -0.0335 -0.0106 0.0728 -0.0123 -0.0335 -0.0123 -0.0175 Total spin-spin coupling tensor J (Hz): 0.0375 0.0449 0.0081 0.0757 0.0485 0.0205 0.0225 0.0137 -0.0560 Diagonalized JT*J matrix: J[10,16](DSO) -1.636 -1.529 0.709 iso= -0.819 J[10,16](PSO) 1.584 1.477 -0.587 iso= 0.825 J[10,16](FC) -0.002 -0.002 -0.002 iso= -0.002 J[10,16](SD) 0.005 0.006 0.007 iso= 0.006 J[10,16](SD/FC) 0.035 -0.010 -0.025 iso= 0.000 --------------- --------------- --------------- --------------- J[10,16](Total) -0.014 -0.059 0.103 iso= 0.010 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7887 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.4327 0.6352 1.4427 0.7200 -1.6298 0.9260 1.3927 0.8270 -0.3005 Paramagnetic contribution to J (Hz): 1.4828 -0.5813 -1.3328 -0.6708 1.5795 -0.8781 -1.3096 -0.7831 0.3099 Fermi-contact contribution to J (Hz): 0.1641 0.0000 0.0000 0.0000 0.1641 0.0000 0.0000 0.0000 0.1641 Spin-dipolar contribution to J (Hz): 0.0051 -0.0008 0.0062 -0.0003 0.0021 0.0035 -0.0078 -0.0072 0.0107 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1530 -0.0712 0.0035 -0.0712 0.0666 0.0003 0.0035 0.0003 0.0864 Total spin-spin coupling tensor J (Hz): 0.0664 -0.0181 0.1197 -0.0223 0.1825 0.0517 0.0788 0.0370 0.2706 Diagonalized JT*J matrix: J[10,17](DSO) -2.027 -2.077 0.741 iso= -1.121 J[10,17](PSO) 2.024 2.003 -0.655 iso= 1.124 J[10,17](FC) 0.164 0.164 0.164 iso= 0.164 J[10,17](SD) 0.006 0.003 0.009 iso= 0.006 J[10,17](SD/FC) -0.147 0.088 0.060 iso= 0.000 --------------- --------------- --------------- --------------- J[10,17](Total) 0.019 0.182 0.318 iso= 0.173 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.3261 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.9985 0.5885 1.2974 2.0888 1.1465 3.3306 0.0233 0.3650 -1.1327 Paramagnetic contribution to J (Hz): 1.9855 -0.3275 -1.1856 -1.8497 -1.0443 -3.1585 0.0697 -0.2104 1.0226 Fermi-contact contribution to J (Hz): -0.2035 0.0000 0.0000 0.0000 -0.2035 0.0000 0.0000 0.0000 -0.2035 Spin-dipolar contribution to J (Hz): -0.0276 0.0223 0.0164 -0.0087 -0.0180 0.0327 -0.0207 -0.0156 0.0067 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1662 -0.2117 -0.0727 -0.2117 0.0599 0.0528 -0.0727 0.0528 0.1063 Total spin-spin coupling tensor J (Hz): -0.4103 0.0716 0.0556 0.0186 -0.0595 0.2577 -0.0003 0.1919 -0.2007 Diagonalized JT*J matrix: J[10,18](DSO) 2.614 -2.168 -2.431 iso= -0.662 J[10,18](PSO) -2.319 1.967 2.315 iso= 0.655 J[10,18](FC) -0.204 -0.204 -0.204 iso= -0.204 J[10,18](SD) -0.004 -0.007 -0.028 iso= -0.013 J[10,18](SD/FC) 0.008 0.052 -0.060 iso= -0.000 --------------- --------------- --------------- --------------- J[10,18](Total) 0.096 -0.358 -0.408 iso= -0.223 ----------------------------------------------------------- NUCLEUS A = H 10 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5472 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.7334 1.8906 2.7121 0.5195 2.2680 1.2658 -2.4159 -1.5440 -0.1241 Paramagnetic contribution to J (Hz): -2.2624 -1.4270 -2.6181 -0.0570 -2.3445 -1.2170 2.4569 1.5764 -0.2348 Fermi-contact contribution to J (Hz): -0.2599 0.0000 0.0000 0.0000 -0.2599 0.0000 0.0000 0.0000 -0.2599 Spin-dipolar contribution to J (Hz): 0.0713 0.0491 -0.1061 0.0497 0.0315 -0.0102 0.0871 0.0762 0.0387 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2700 0.2916 0.1046 0.2916 0.1475 -0.0145 0.1046 -0.0145 -0.4175 Total spin-spin coupling tensor J (Hz): 0.5524 0.8043 0.0924 0.8038 -0.1574 0.0241 0.2328 0.0942 -0.9975 Diagonalized JT*J matrix: J[10,19](DSO) 1.326 0.743 2.808 iso= 1.626 J[10,19](PSO) -1.661 -0.811 -2.369 iso= -1.614 J[10,19](FC) -0.260 -0.260 -0.260 iso= -0.260 J[10,19](SD) -0.009 0.067 0.084 iso= 0.047 J[10,19](SD/FC) -0.072 -0.159 0.230 iso= -0.000 --------------- --------------- --------------- --------------- J[10,19](Total) -0.676 -0.419 0.493 iso= -0.201 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 12 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6585 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.0010 1.8784 0.5157 -1.9151 3.5448 4.4692 0.2209 -0.6203 -2.3022 Paramagnetic contribution to J (Hz): 2.6826 -1.9694 -0.5619 1.7937 -2.8252 -4.2831 -0.2137 0.7941 1.9686 Fermi-contact contribution to J (Hz): 2.0469 0.0000 0.0000 0.0000 2.0469 0.0000 0.0000 0.0000 2.0469 Spin-dipolar contribution to J (Hz): 0.0085 0.0582 -0.0099 -0.1308 0.0905 0.0432 -0.1060 -0.0649 0.0202 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1159 0.7303 0.1206 0.7303 -0.0180 0.1479 0.1206 0.1479 0.1339 Total spin-spin coupling tensor J (Hz): 1.6212 0.6974 0.0645 0.4780 2.8390 0.3773 0.0218 0.2568 1.8674 Diagonalized JT*J matrix: J[11,12](DSO) -2.168 -2.975 3.384 iso= -0.586 J[11,12](PSO) 2.041 2.615 -2.829 iso= 0.609 J[11,12](FC) 2.047 2.047 2.047 iso= 2.047 J[11,12](SD) 0.029 0.050 0.041 iso= 0.040 J[11,12](SD/FC) -0.578 0.070 0.507 iso= -0.000 --------------- --------------- --------------- --------------- J[11,12](Total) 1.371 1.807 3.150 iso= 2.109 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0816 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.4732 -1.4961 -1.3339 -2.2752 -0.2720 1.8711 0.1994 -0.1450 -2.5700 Paramagnetic contribution to J (Hz): 1.4971 1.4175 1.3013 2.0949 0.3004 -1.8362 -0.2255 0.1328 2.4710 Fermi-contact contribution to J (Hz): -2.8888 0.0000 0.0000 0.0000 -2.8888 0.0000 0.0000 0.0000 -2.8888 Spin-dipolar contribution to J (Hz): 0.0563 0.0141 -0.0157 -0.0019 0.0538 0.0032 0.0140 0.0089 -0.0101 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.6779 0.4986 -0.1503 0.4986 -0.5415 -0.0296 -0.1503 -0.0296 -0.1364 Total spin-spin coupling tensor J (Hz): -2.1307 0.4341 -0.1987 0.3164 -3.3480 0.0085 -0.1624 -0.0329 -3.1342 Diagonalized JT*J matrix: J[11,13](DSO) -2.241 -2.413 0.339 iso= -1.438 J[11,13](PSO) 2.207 2.312 -0.250 iso= 1.423 J[11,13](FC) -2.889 -2.889 -2.889 iso= -2.889 J[11,13](SD) 0.057 -0.006 0.048 iso= 0.033 J[11,13](SD/FC) 0.868 -0.161 -0.707 iso= -0.000 --------------- --------------- --------------- --------------- J[11,13](Total) -1.997 -3.157 -3.459 iso= -2.871 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4105 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.6719 -1.0276 -2.0549 -0.6607 -2.4704 0.6324 -1.8372 0.7743 -1.2169 Paramagnetic contribution to J (Hz): 0.7932 0.9623 1.9415 0.5919 2.3753 -0.6033 1.7360 -0.7375 1.1670 Fermi-contact contribution to J (Hz): 5.9047 0.0000 0.0000 0.0000 5.9047 0.0000 0.0000 0.0000 5.9047 Spin-dipolar contribution to J (Hz): -0.0172 -0.0032 0.0218 0.0071 -0.0260 0.0012 0.0168 0.0062 0.0023 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0796 0.0672 0.1196 0.0672 -0.0263 -0.0006 0.1196 -0.0006 0.1059 Total spin-spin coupling tensor J (Hz): 5.9291 -0.0013 0.0280 0.0054 5.7573 0.0297 0.0351 0.0423 5.9630 Diagonalized JT*J matrix: J[11,14](DSO) -2.689 1.010 -2.680 iso= -1.453 J[11,14](PSO) 2.582 -0.825 2.579 iso= 1.445 J[11,14](FC) 5.905 5.905 5.905 iso= 5.905 J[11,14](SD) -0.026 -0.029 0.014 iso= -0.014 J[11,14](SD/FC) -0.020 -0.148 0.169 iso= 0.000 --------------- --------------- --------------- --------------- J[11,14](Total) 5.751 5.912 5.986 iso= 5.883 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3295 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.8873 -1.2335 -1.8643 -0.6121 -1.6336 0.4377 0.8835 -0.2600 -1.9555 Paramagnetic contribution to J (Hz): -0.7407 1.1596 1.8536 0.5535 1.5488 -0.4301 -0.9130 0.2767 1.8563 Fermi-contact contribution to J (Hz): 3.3699 0.0000 0.0000 0.0000 3.3699 0.0000 0.0000 0.0000 3.3699 Spin-dipolar contribution to J (Hz): -0.0250 -0.0084 -0.0096 0.0034 -0.0217 0.0021 0.0144 -0.0002 0.0062 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0854 -0.0251 0.0134 -0.0251 -0.0087 -0.0477 0.0134 -0.0477 0.0941 Total spin-spin coupling tensor J (Hz): 3.4061 -0.1074 -0.0068 -0.0803 3.2546 -0.0380 -0.0017 -0.0313 3.3709 Diagonalized JT*J matrix: J[11,15](DSO) -1.939 -1.684 0.922 iso= -0.901 J[11,15](PSO) 1.846 1.599 -0.780 iso= 0.888 J[11,15](FC) 3.370 3.370 3.370 iso= 3.370 J[11,15](SD) -0.022 0.003 -0.021 iso= -0.014 J[11,15](SD/FC) -0.051 0.088 -0.037 iso= 0.000 --------------- --------------- --------------- --------------- J[11,15](Total) 3.203 3.376 3.453 iso= 3.344 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8667 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.2720 -0.0665 -2.5025 2.0157 -2.3702 -1.3689 -0.9712 -0.0161 -1.6615 Paramagnetic contribution to J (Hz): -0.0816 0.1886 2.3913 -1.9115 2.2527 1.3377 0.8230 -0.0464 1.5579 Fermi-contact contribution to J (Hz): -0.5575 0.0000 0.0000 0.0000 -0.5575 0.0000 0.0000 0.0000 -0.5575 Spin-dipolar contribution to J (Hz): -0.0197 -0.0227 0.0071 0.0138 0.0157 0.0101 -0.0066 0.0043 -0.0125 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1275 -0.0529 0.1191 -0.0529 0.1408 -0.0471 0.1191 -0.0471 -0.0132 Total spin-spin coupling tensor J (Hz): -0.5143 0.0465 0.0149 0.0651 -0.5184 -0.0682 -0.0357 -0.1053 -0.6868 Diagonalized JT*J matrix: J[11,16](DSO) 0.418 -1.978 -2.199 iso= -1.253 J[11,16](PSO) -0.260 1.924 2.065 iso= 1.243 J[11,16](FC) -0.558 -0.558 -0.558 iso= -0.558 J[11,16](SD) -0.007 -0.008 -0.002 iso= -0.005 J[11,16](SD/FC) -0.034 0.064 -0.030 iso= 0.000 --------------- --------------- --------------- --------------- J[11,16](Total) -0.440 -0.555 -0.724 iso= -0.573 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6974 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.4224 -0.5793 -2.4419 1.6073 0.8697 -1.1055 2.9901 0.1586 -0.1596 Paramagnetic contribution to J (Hz): -2.8921 0.7650 2.4378 -1.3600 -1.1260 1.1095 -2.9081 -0.1324 -0.1551 Fermi-contact contribution to J (Hz): -0.3435 0.0000 0.0000 0.0000 -0.3435 0.0000 0.0000 0.0000 -0.3435 Spin-dipolar contribution to J (Hz): 0.0649 0.0250 0.0490 -0.0021 0.0024 0.0345 -0.0563 0.0098 0.0288 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.4792 0.1219 0.0842 0.1219 -0.1391 -0.0571 0.0842 -0.0571 -0.3400 Total spin-spin coupling tensor J (Hz): 0.7310 0.3326 0.1290 0.3671 -0.7365 -0.0186 0.1098 -0.0212 -0.9694 Diagonalized JT*J matrix: J[11,17](DSO) 1.738 2.754 -0.360 iso= 1.378 J[11,17](PSO) -1.722 -2.497 0.046 iso= -1.391 J[11,17](FC) -0.343 -0.343 -0.343 iso= -0.343 J[11,17](SD) 0.015 0.043 0.038 iso= 0.032 J[11,17](SD/FC) 0.049 0.319 -0.368 iso= -0.000 --------------- --------------- --------------- --------------- J[11,17](Total) -0.264 0.276 -0.987 iso= -0.325 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4309 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.0878 -0.4723 -0.9837 3.4499 0.3861 -6.3711 -1.1375 -0.1693 1.7743 Paramagnetic contribution to J (Hz): 0.8826 0.7715 0.6145 -3.0514 -0.2448 5.7885 0.7692 -0.3372 -1.6522 Fermi-contact contribution to J (Hz): 5.7458 0.0000 0.0000 0.0000 5.7458 0.0000 0.0000 0.0000 5.7458 Spin-dipolar contribution to J (Hz): 0.0797 0.0745 -0.0466 -0.0327 0.1879 -0.0470 -0.1560 0.0210 0.1305 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2535 0.0314 -0.0126 0.0314 0.0150 -0.3822 -0.0126 -0.3822 0.2385 Total spin-spin coupling tensor J (Hz): 5.3669 0.4050 -0.4284 0.3972 6.0900 -1.0119 -0.5369 -0.8677 6.2369 Diagonalized JT*J matrix: J[11,18](DSO) -1.354 -2.501 4.928 iso= 0.358 J[11,18](PSO) 0.929 2.097 -4.040 iso= -0.338 J[11,18](FC) 5.746 5.746 5.746 iso= 5.746 J[11,18](SD) 0.011 0.174 0.213 iso= 0.133 J[11,18](SD/FC) -0.181 -0.281 0.462 iso= -0.000 --------------- --------------- --------------- --------------- J[11,18](Total) 5.150 5.235 7.308 iso= 5.898 ----------------------------------------------------------- NUCLEUS A = H 11 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0795 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.9625 -0.5755 -2.5757 0.1310 -4.9779 -0.6102 -3.5061 0.5338 1.8172 Paramagnetic contribution to J (Hz): 3.8884 0.6314 2.1260 -0.0567 4.6757 0.4991 3.0887 -0.6485 -1.4633 Fermi-contact contribution to J (Hz): 10.9678 0.0000 0.0000 0.0000 10.9678 0.0000 0.0000 0.0000 10.9678 Spin-dipolar contribution to J (Hz): 0.0291 -0.0254 0.0375 -0.0094 0.0336 0.0390 0.0553 0.0104 0.0024 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2932 -0.4544 0.3173 -0.4544 -0.0622 0.5207 0.3173 0.5207 0.3554 Total spin-spin coupling tensor J (Hz): 10.6296 -0.4238 -0.0950 -0.3894 10.6371 0.4487 -0.0448 0.4165 11.6796 Diagonalized JT*J matrix: J[11,19](DSO) -3.807 -4.962 1.646 iso= -2.374 J[11,19](PSO) 3.817 4.630 -1.347 iso= 2.367 J[11,19](FC) 10.968 10.968 10.968 iso= 10.968 J[11,19](SD) -0.004 0.057 0.012 iso= 0.022 J[11,19](SD/FC) -0.796 0.204 0.592 iso= -0.000 --------------- --------------- --------------- --------------- J[11,19](Total) 10.179 10.896 11.872 iso= 10.982 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 13 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4316 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.7325 2.3215 -1.0496 -5.0511 -3.1905 0.9749 0.5003 0.2165 -1.2487 Paramagnetic contribution to J (Hz): -2.8861 -2.9759 1.0457 4.8890 2.1314 -0.8471 -0.6032 -0.0250 0.7320 Fermi-contact contribution to J (Hz): 10.6344 0.0000 0.0000 0.0000 10.6344 0.0000 0.0000 0.0000 10.6344 Spin-dipolar contribution to J (Hz): 0.1785 0.3791 -0.1066 -0.4540 -0.0024 -0.0039 0.0644 -0.0614 -0.1658 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.3276 0.1198 -0.0109 0.1198 0.1970 -0.0073 -0.0109 -0.0073 0.1306 Total spin-spin coupling tensor J (Hz): 11.3316 -0.1556 -0.1214 -0.4964 9.7698 0.1167 -0.0495 0.1228 10.0824 Diagonalized JT*J matrix: J[12,13](DSO) -3.572 -1.153 4.019 iso= -0.236 J[12,13](PSO) 2.398 0.664 -3.085 iso= -0.008 J[12,13](FC) 10.634 10.634 10.634 iso= 10.634 J[12,13](SD) -0.002 -0.174 0.186 iso= 0.003 J[12,13](SD/FC) 0.221 0.128 -0.349 iso= -0.000 --------------- --------------- --------------- --------------- J[12,13](Total) 9.679 10.099 11.405 iso= 10.395 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1024 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.2278 2.1039 -0.9021 0.4390 -2.4669 -0.0766 -2.2187 -1.4020 -1.8427 Paramagnetic contribution to J (Hz): 0.3331 -1.9877 0.8044 -0.4079 2.3855 0.0656 2.1448 1.3627 1.7628 Fermi-contact contribution to J (Hz): -3.3084 0.0000 0.0000 0.0000 -3.3084 0.0000 0.0000 0.0000 -3.3084 Spin-dipolar contribution to J (Hz): 0.0418 0.0085 0.0098 -0.0239 0.0349 -0.0422 -0.0122 -0.0226 0.0041 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2037 -0.8914 0.2077 -0.8914 0.0126 0.1038 0.2077 0.1038 -0.2162 Total spin-spin coupling tensor J (Hz): -2.9576 -0.7668 0.1198 -0.8843 -3.3423 0.0505 0.1216 0.0420 -3.6004 Diagonalized JT*J matrix: J[12,14](DSO) -2.424 -2.473 0.359 iso= -1.512 J[12,14](PSO) 2.378 2.368 -0.265 iso= 1.494 J[12,14](FC) -3.308 -3.308 -3.308 iso= -3.308 J[12,14](SD) 0.049 -0.009 0.041 iso= 0.027 J[12,14](SD/FC) 1.006 -0.153 -0.853 iso= 0.000 --------------- --------------- --------------- --------------- J[12,14](Total) -2.299 -3.575 -4.027 iso= -3.300 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2012 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.5395 2.3387 -0.6663 0.4510 -2.4467 -0.0509 0.9616 0.5884 -2.6797 Paramagnetic contribution to J (Hz): -0.3828 -2.2213 0.6759 -0.3734 2.3689 0.0835 -0.9740 -0.5863 2.5727 Fermi-contact contribution to J (Hz): -1.6876 0.0000 0.0000 0.0000 -1.6876 0.0000 0.0000 0.0000 -1.6876 Spin-dipolar contribution to J (Hz): 0.0053 0.0003 -0.0050 0.0253 0.0455 0.0112 -0.0037 0.0080 -0.0172 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0071 -0.5370 0.1103 -0.5370 -0.0200 0.0561 0.1103 0.0561 0.0129 Total spin-spin coupling tensor J (Hz): -1.5186 -0.4194 0.1150 -0.4341 -1.7399 0.1000 0.0942 0.0663 -1.7988 Diagonalized JT*J matrix: J[12,15](DSO) -1.915 -2.146 -0.526 iso= -1.529 J[12,15](PSO) 1.889 2.074 0.596 iso= 1.520 J[12,15](FC) -1.688 -1.688 -1.688 iso= -1.688 J[12,15](SD) 0.007 -0.004 0.030 iso= 0.011 J[12,15](SD/FC) 0.520 0.015 -0.534 iso= 0.000 --------------- --------------- --------------- --------------- J[12,15](Total) -1.187 -1.748 -2.122 iso= -1.686 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0979 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.2157 1.5289 -0.3545 1.8610 0.0995 -0.3881 1.3308 1.8206 -2.1559 Paramagnetic contribution to J (Hz): 1.1850 -1.4037 0.3530 -1.7125 -0.0704 0.3894 -1.3074 -1.7791 2.0487 Fermi-contact contribution to J (Hz): 0.1194 0.0000 0.0000 0.0000 0.1194 0.0000 0.0000 0.0000 0.1194 Spin-dipolar contribution to J (Hz): -0.0225 0.0342 0.0064 -0.0405 -0.0352 -0.0140 0.0061 0.0111 0.0030 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0257 -0.1029 -0.0302 -0.1029 -0.0193 -0.0208 -0.0302 -0.0208 0.0450 Total spin-spin coupling tensor J (Hz): 0.0406 0.0566 -0.0252 0.0051 0.0941 -0.0335 -0.0007 0.0317 0.0602 Diagonalized JT*J matrix: J[12,17](DSO) -1.697 -1.653 0.078 iso= -1.091 J[12,17](PSO) 1.620 1.564 -0.020 iso= 1.054 J[12,17](FC) 0.119 0.119 0.119 iso= 0.119 J[12,17](SD) -0.019 -0.003 -0.032 iso= -0.018 J[12,17](SD/FC) 0.005 0.036 -0.041 iso= -0.000 --------------- --------------- --------------- --------------- J[12,17](Total) 0.028 0.063 0.103 iso= 0.065 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3792 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.2892 -0.0157 -0.0389 1.4870 0.7783 -1.1165 -0.3411 -0.6004 -2.6612 Paramagnetic contribution to J (Hz): 3.1798 0.0713 0.0299 -1.4160 -0.5890 1.0407 0.3230 0.5219 2.5901 Fermi-contact contribution to J (Hz): 1.4907 0.0000 0.0000 0.0000 1.4907 0.0000 0.0000 0.0000 1.4907 Spin-dipolar contribution to J (Hz): 0.0021 -0.0203 0.0037 0.0213 -0.0143 0.0023 0.0109 0.0154 0.0109 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0306 -0.0791 0.0810 -0.0791 -0.2571 0.1412 0.0810 0.1412 0.2265 Total spin-spin coupling tensor J (Hz): 1.4141 -0.0438 0.0758 0.0131 1.4086 0.0677 0.0737 0.0781 1.6570 Diagonalized JT*J matrix: J[12,18](DSO) -0.202 -2.076 -2.894 iso= -1.724 J[12,18](PSO) 0.333 2.046 2.802 iso= 1.727 J[12,18](FC) 1.491 1.491 1.491 iso= 1.491 J[12,18](SD) -0.011 -0.006 0.016 iso= -0.000 J[12,18](SD/FC) -0.251 -0.028 0.279 iso= -0.000 --------------- --------------- --------------- --------------- J[12,18](Total) 1.359 1.427 1.694 iso= 1.493 ----------------------------------------------------------- NUCLEUS A = H 12 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8325 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.3412 1.0662 -0.5004 1.2162 -0.6243 -0.6631 -1.7300 -3.2549 -0.8407 Paramagnetic contribution to J (Hz): 2.2318 -0.9915 0.4570 -1.0807 0.6893 0.5094 1.6538 3.0978 0.8108 Fermi-contact contribution to J (Hz): -0.4666 0.0000 0.0000 0.0000 -0.4666 0.0000 0.0000 0.0000 -0.4666 Spin-dipolar contribution to J (Hz): -0.0324 0.0045 0.0086 0.0200 -0.0460 0.0416 0.0116 0.0049 -0.0073 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.1878 -0.0957 0.0948 -0.0957 -0.0700 0.0897 0.0948 0.0897 -0.1178 Total spin-spin coupling tensor J (Hz): -0.4207 -0.0166 0.0599 0.0597 -0.5176 -0.0224 0.0301 -0.0625 -0.6217 Diagonalized JT*J matrix: J[12,19](DSO) -2.341 0.383 -1.848 iso= -1.269 J[12,19](PSO) 2.246 -0.250 1.736 iso= 1.244 J[12,19](FC) -0.467 -0.467 -0.467 iso= -0.467 J[12,19](SD) -0.024 -0.058 -0.004 iso= -0.029 J[12,19](SD/FC) 0.176 -0.111 -0.065 iso= -0.000 --------------- --------------- --------------- --------------- J[12,19](Total) -0.410 -0.503 -0.648 iso= -0.520 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 14 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6699 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.2678 3.9365 -1.1865 -0.2124 -0.0914 -0.6757 -0.6506 -5.3311 -0.1750 Paramagnetic contribution to J (Hz): 2.1305 -3.5652 0.9569 0.5242 0.3472 0.1973 0.3951 4.8978 0.0999 Fermi-contact contribution to J (Hz): 2.1204 0.0000 0.0000 0.0000 2.1204 0.0000 0.0000 0.0000 2.1204 Spin-dipolar contribution to J (Hz): 0.0330 0.0812 -0.1282 -0.0433 0.0697 0.0937 -0.0156 -0.0663 0.0025 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.6259 -0.4316 0.3117 -0.4316 0.3197 -0.2080 0.3117 -0.2080 0.3063 Total spin-spin coupling tensor J (Hz): 1.3902 0.0210 -0.0461 -0.1631 2.7656 -0.5926 0.0407 -0.7076 2.3541 Diagonalized JT*J matrix: J[13,14](DSO) -1.998 -3.034 2.497 iso= -0.845 J[13,14](PSO) 1.903 2.642 -1.967 iso= 0.859 J[13,14](FC) 2.120 2.120 2.120 iso= 2.120 J[13,14](SD) 0.030 0.047 0.028 iso= 0.035 J[13,14](SD/FC) -0.670 0.107 0.564 iso= 0.000 --------------- --------------- --------------- --------------- J[13,14](Total) 1.385 1.882 3.242 iso= 2.170 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5000 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.4709 6.4144 -0.6796 0.0715 1.2039 -0.1443 0.7473 2.5291 -1.3770 Paramagnetic contribution to J (Hz): 0.5718 -5.7640 0.7060 0.5356 -0.7993 0.2186 -0.6784 -2.4769 0.9453 Fermi-contact contribution to J (Hz): 5.8163 0.0000 0.0000 0.0000 5.8163 0.0000 0.0000 0.0000 5.8163 Spin-dipolar contribution to J (Hz): 0.2089 0.0954 0.1061 -0.0416 0.1855 -0.1154 0.0214 0.0103 0.0437 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.5458 -0.0162 -0.0102 -0.0162 0.5008 0.3136 -0.0102 0.3136 0.0451 Total spin-spin coupling tensor J (Hz): 5.5803 0.7295 0.1224 0.5493 6.9072 0.2724 0.0802 0.3761 5.4733 Diagonalized JT*J matrix: J[13,15](DSO) -2.779 -1.300 3.435 iso= -0.215 J[13,15](PSO) 2.458 0.918 -2.658 iso= 0.239 J[13,15](FC) 5.816 5.816 5.816 iso= 5.816 J[13,15](SD) 0.216 0.030 0.192 iso= 0.146 J[13,15](SD/FC) -0.397 -0.048 0.446 iso= 0.000 --------------- --------------- --------------- --------------- J[13,15](Total) 5.315 5.416 7.230 iso= 5.987 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3883 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.0934 1.7332 -0.2722 -0.2031 0.6479 -0.5592 0.0085 -0.8524 -2.6326 Paramagnetic contribution to J (Hz): 2.9880 -1.6576 0.2637 0.2489 -0.4368 0.5125 -0.0125 0.8029 2.5587 Fermi-contact contribution to J (Hz): 1.1312 0.0000 0.0000 0.0000 1.1312 0.0000 0.0000 0.0000 1.1312 Spin-dipolar contribution to J (Hz): -0.0018 0.0192 -0.0067 -0.0265 -0.0158 0.0079 0.0156 -0.0037 0.0154 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0727 -0.0360 0.0548 -0.0360 -0.3406 0.0777 0.0548 0.0777 0.2678 Total spin-spin coupling tensor J (Hz): 1.0967 0.0588 0.0396 -0.0168 0.9860 0.0389 0.0664 0.0244 1.3405 Diagonalized JT*J matrix: J[13,16](DSO) 0.359 -2.660 -2.778 iso= -1.693 J[13,16](PSO) -0.173 2.587 2.696 iso= 1.703 J[13,16](FC) 1.131 1.131 1.131 iso= 1.131 J[13,16](SD) -0.014 -0.004 0.016 iso= -0.001 J[13,16](SD/FC) -0.323 0.034 0.289 iso= -0.000 --------------- --------------- --------------- --------------- J[13,16](Total) 0.981 1.088 1.355 iso= 1.141 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8254 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.7044 0.2745 -0.0506 -0.6581 1.2651 -0.2713 -0.2257 2.6847 -2.3335 Paramagnetic contribution to J (Hz): 2.5497 -0.2410 0.0682 0.6071 -1.0637 0.3267 0.2383 -2.6276 2.1969 Fermi-contact contribution to J (Hz): -0.5147 0.0000 0.0000 0.0000 -0.5147 0.0000 0.0000 0.0000 -0.5147 Spin-dipolar contribution to J (Hz): -0.0496 -0.0012 0.0010 -0.0188 -0.0547 -0.0226 0.0207 0.0077 0.0059 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2317 -0.0014 0.0370 -0.0014 -0.1846 -0.0932 0.0370 -0.0932 -0.0469 Total spin-spin coupling tensor J (Hz): -0.4873 0.0309 0.0556 -0.0711 -0.5526 -0.0603 0.0703 -0.0284 -0.6923 Diagonalized JT*J matrix: J[13,17](DSO) -2.317 0.130 -1.586 iso= -1.258 J[13,17](PSO) 2.217 -0.017 1.483 iso= 1.228 J[13,17](FC) -0.515 -0.515 -0.515 iso= -0.515 J[13,17](SD) -0.031 -0.060 -0.007 iso= -0.033 J[13,17](SD/FC) 0.187 -0.093 -0.094 iso= 0.000 --------------- --------------- --------------- --------------- J[13,17](Total) -0.459 -0.555 -0.719 iso= -0.577 ----------------------------------------------------------- NUCLEUS A = H 13 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1073 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.1754 -0.6626 0.1373 -0.7412 -0.0834 -0.4286 1.0613 -3.0004 -1.0669 Paramagnetic contribution to J (Hz): 2.0625 0.5941 -0.1104 0.6548 0.1455 0.3643 -1.0152 2.8863 1.0077 Fermi-contact contribution to J (Hz): 0.1299 0.0000 0.0000 0.0000 0.1299 0.0000 0.0000 0.0000 0.1299 Spin-dipolar contribution to J (Hz): -0.0188 -0.0350 0.0273 0.0354 -0.0298 0.0229 -0.0137 0.0046 -0.0033 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0362 0.0691 -0.0526 0.0691 -0.0505 0.0669 -0.0526 0.0669 0.0142 Total spin-spin coupling tensor J (Hz): 0.0344 -0.0344 0.0015 0.0180 0.1118 0.0254 -0.0202 -0.0426 0.0817 Diagonalized JT*J matrix: J[13,19](DSO) -1.687 -1.649 0.011 iso= -1.109 J[13,19](PSO) 1.611 1.561 0.044 iso= 1.072 J[13,19](FC) 0.130 0.130 0.130 iso= 0.130 J[13,19](SD) -0.017 -0.003 -0.032 iso= -0.017 J[13,19](SD/FC) -0.001 0.044 -0.042 iso= -0.000 --------------- --------------- --------------- --------------- J[13,19](Total) 0.036 0.082 0.110 iso= 0.076 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 15 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7658 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -7.0762 0.9761 9.4331 0.2904 -5.5070 -1.1765 -1.2772 1.1003 7.2120 Paramagnetic contribution to J (Hz): 6.6993 -1.1120 -8.2354 -0.4659 4.1655 1.1828 1.8087 -0.9481 -4.6324 Fermi-contact contribution to J (Hz): -19.3508 0.0000 0.0000 0.0000 -19.3508 0.0000 0.0000 0.0000 -19.3508 Spin-dipolar contribution to J (Hz): 0.8240 -0.2073 0.3956 -0.2781 -0.2255 -0.0105 -0.4609 0.1547 0.7072 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -2.3683 1.2918 0.2666 1.2918 3.8326 -0.3552 0.2666 -0.3552 -1.4641 Total spin-spin coupling tensor J (Hz): -21.2720 0.9486 1.8598 0.8382 -17.0851 -0.3593 0.3372 -0.0482 -17.5282 Diagonalized JT*J matrix: J[14,15](DSO) -5.192 8.105 -8.284 iso= -1.790 J[14,15](PSO) 3.868 -5.348 7.712 iso= 2.077 J[14,15](FC) -19.351 -19.351 -19.351 iso= -19.351 J[14,15](SD) -0.270 0.687 0.889 iso= 0.435 J[14,15](SD/FC) 4.043 -1.329 -2.714 iso= 0.000 --------------- --------------- --------------- --------------- J[14,15](Total) -16.901 -17.236 -21.748 iso= -18.628 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4462 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -2.1039 1.8081 1.1064 -2.7399 3.3850 5.0135 0.2846 -0.4681 -1.1473 Paramagnetic contribution to J (Hz): 1.7043 -1.8915 -1.1803 2.5413 -2.6068 -4.6330 -0.3556 0.7864 0.8118 Fermi-contact contribution to J (Hz): 6.0226 0.0000 0.0000 0.0000 6.0226 0.0000 0.0000 0.0000 6.0226 Spin-dipolar contribution to J (Hz): 0.0789 -0.0359 -0.0160 0.0137 0.2074 0.0280 -0.1663 -0.0223 0.1146 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2348 0.0923 0.0996 0.0923 0.2942 0.3012 0.0996 0.3012 -0.0594 Total spin-spin coupling tensor J (Hz): 5.4670 -0.0270 0.0097 -0.0926 7.3023 0.7097 -0.1378 0.5972 5.7424 Diagonalized JT*J matrix: J[14,16](DSO) -1.363 -2.826 4.323 iso= 0.045 J[14,16](PSO) 0.927 2.423 -3.441 iso= -0.030 J[14,16](FC) 6.023 6.023 6.023 iso= 6.023 J[14,16](SD) 0.015 0.185 0.201 iso= 0.134 J[14,16](SD/FC) -0.161 -0.275 0.436 iso= -0.000 --------------- --------------- --------------- --------------- J[14,16](Total) 5.440 5.529 7.543 iso= 6.171 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0861 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.2616 -0.4829 -1.2132 -1.9063 -3.2050 3.3322 -2.7755 3.0034 -0.0860 Paramagnetic contribution to J (Hz): 4.0602 0.2424 0.9533 1.6722 3.2813 -2.9116 2.5559 -2.5540 0.1807 Fermi-contact contribution to J (Hz): 12.2776 0.0000 0.0000 0.0000 12.2776 0.0000 0.0000 0.0000 12.2776 Spin-dipolar contribution to J (Hz): 0.0334 0.0381 0.0017 0.0269 -0.0168 -0.0443 0.0337 -0.0234 0.0042 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0646 0.3299 -0.0377 0.3299 -0.6913 -0.1650 -0.0377 -0.1650 0.6267 Total spin-spin coupling tensor J (Hz): 12.1743 0.1275 -0.2959 0.1227 11.6459 0.2113 -0.2235 0.2609 13.0032 Diagonalized JT*J matrix: J[14,17](DSO) -3.972 -5.030 1.449 iso= -2.518 J[14,17](PSO) 3.958 4.695 -1.131 iso= 2.507 J[14,17](FC) 12.278 12.278 12.278 iso= 12.278 J[14,17](SD) -0.014 0.049 -0.014 iso= 0.007 J[14,17](SD/FC) -0.691 0.170 0.521 iso= -0.000 --------------- --------------- --------------- --------------- J[14,17](Total) 11.558 12.161 13.104 iso= 12.274 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8932 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.9722 -1.2507 -1.3535 -2.8461 -0.5376 1.7327 0.1305 -0.0603 -2.5147 Paramagnetic contribution to J (Hz): 1.0340 1.0412 1.3336 2.6361 0.5938 -1.7172 -0.1824 0.1243 2.3642 Fermi-contact contribution to J (Hz): -0.5351 0.0000 0.0000 0.0000 -0.5351 0.0000 0.0000 0.0000 -0.5351 Spin-dipolar contribution to J (Hz): -0.0134 0.0310 -0.0132 -0.0049 0.0001 -0.0149 -0.0025 -0.0116 -0.0030 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0339 0.1822 0.0753 0.1822 0.0220 -0.0524 0.0753 -0.0524 0.0119 Total spin-spin coupling tensor J (Hz): -0.5206 0.0037 0.0423 -0.0328 -0.4568 -0.0518 0.0209 -0.0000 -0.6766 Diagonalized JT*J matrix: J[14,18](DSO) 0.122 -2.076 -2.071 iso= -1.342 J[14,18](PSO) 0.017 2.024 1.951 iso= 1.331 J[14,18](FC) -0.535 -0.535 -0.535 iso= -0.535 J[14,18](SD) -0.004 -0.009 -0.003 iso= -0.005 J[14,18](SD/FC) -0.049 0.076 -0.027 iso= -0.000 --------------- --------------- --------------- --------------- J[14,18](Total) -0.449 -0.520 -0.685 iso= -0.551 ----------------------------------------------------------- NUCLEUS A = H 14 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.7233 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 2.5894 -1.0449 -1.6254 -1.1375 1.3115 1.1769 3.3186 -1.9491 -0.3624 Paramagnetic contribution to J (Hz): -2.3003 0.6721 1.7391 0.7401 -1.3791 -1.2572 -3.1245 1.8193 0.0946 Fermi-contact contribution to J (Hz): -0.3552 0.0000 0.0000 0.0000 -0.3552 0.0000 0.0000 0.0000 -0.3552 Spin-dipolar contribution to J (Hz): 0.0468 -0.0289 0.0388 -0.0380 0.0056 -0.0346 -0.0386 0.0173 0.0442 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.3160 -0.2307 0.1435 -0.2307 -0.0099 -0.0802 0.1435 -0.0802 -0.3061 Total spin-spin coupling tensor J (Hz): 0.2966 -0.6324 0.2960 -0.6662 -0.4271 -0.1951 0.2991 -0.1927 -0.8849 Diagonalized JT*J matrix: J[14,19](DSO) 3.191 0.899 -0.551 iso= 1.180 J[14,19](PSO) -2.669 -1.157 0.241 iso= -1.195 J[14,19](FC) -0.355 -0.355 -0.355 iso= -0.355 J[14,19](SD) 0.060 -0.004 0.041 iso= 0.032 J[14,19](SD/FC) 0.404 -0.064 -0.339 iso= -0.000 --------------- --------------- --------------- --------------- J[14,19](Total) 0.629 -0.682 -0.963 iso= -0.338 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 16 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6021 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.0309 1.3296 -0.4796 -4.6548 1.8392 -3.2754 1.4860 -1.5888 -0.7336 Paramagnetic contribution to J (Hz): 2.7057 -1.6191 0.5988 4.3063 -1.2967 2.9242 -1.3863 1.2336 0.4511 Fermi-contact contribution to J (Hz): 1.3490 0.0000 0.0000 0.0000 1.3490 0.0000 0.0000 0.0000 1.3490 Spin-dipolar contribution to J (Hz): 0.0768 0.0146 -0.0419 -0.0216 0.0920 -0.0445 0.0948 0.0138 -0.0513 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1717 0.0330 0.0202 0.0330 -0.1349 -0.2366 0.0202 -0.2366 0.3065 Total spin-spin coupling tensor J (Hz): 0.9290 -0.2419 0.0975 -0.3370 1.8486 -0.6323 0.2146 -0.5781 1.3217 Diagonalized JT*J matrix: J[15,16](DSO) -3.571 -2.060 3.706 iso= -0.642 J[15,16](PSO) 3.140 1.709 -2.989 iso= 0.620 J[15,16](FC) 1.349 1.349 1.349 iso= 1.349 J[15,16](SD) 0.079 -0.034 0.072 iso= 0.039 J[15,16](SD/FC) -0.154 -0.030 0.184 iso= -0.000 --------------- --------------- --------------- --------------- J[15,16](Total) 0.844 0.934 2.321 iso= 1.366 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4377 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.9867 -1.2832 0.6123 -4.2114 1.2314 -1.4687 -4.1674 3.1068 -1.9020 Paramagnetic contribution to J (Hz): -0.9102 0.6797 -0.7356 3.5329 -0.9053 1.6479 3.9965 -2.8501 1.5304 Fermi-contact contribution to J (Hz): 5.3794 0.0000 0.0000 0.0000 5.3794 0.0000 0.0000 0.0000 5.3794 Spin-dipolar contribution to J (Hz): 0.0975 -0.1098 0.1153 -0.0628 0.1490 0.0878 -0.0209 0.0043 0.1597 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2604 -0.2779 -0.2254 -0.2779 -0.0990 0.0892 -0.2254 0.0892 -0.1615 Total spin-spin coupling tensor J (Hz): 5.8138 -0.9912 -0.2334 -1.0192 5.7556 0.3562 -0.4173 0.3502 5.0060 Diagonalized JT*J matrix: J[15,17](DSO) -1.381 -2.683 4.380 iso= 0.105 J[15,17](PSO) 0.938 2.268 -3.491 iso= -0.095 J[15,17](FC) 5.379 5.379 5.379 iso= 5.379 J[15,17](SD) 0.019 0.182 0.205 iso= 0.135 J[15,17](SD/FC) -0.183 -0.255 0.437 iso= -0.000 --------------- --------------- --------------- --------------- J[15,17](Total) 4.773 4.891 6.911 iso= 5.525 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3512 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.0011 -0.9881 0.9249 -2.8220 -1.4579 -1.2414 0.5611 -0.2555 -2.4243 Paramagnetic contribution to J (Hz): 1.0944 0.8097 -0.8694 2.6528 1.4803 1.1829 -0.4932 0.1909 2.3590 Fermi-contact contribution to J (Hz): 1.6113 0.0000 0.0000 0.0000 1.6113 0.0000 0.0000 0.0000 1.6113 Spin-dipolar contribution to J (Hz): 0.0147 0.0309 -0.0049 -0.0132 0.0215 -0.0129 0.0005 0.0169 0.0170 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.0662 0.1475 -0.1805 0.1475 -0.1524 0.0052 -0.1805 0.0052 0.2186 Total spin-spin coupling tensor J (Hz): 1.6531 -0.0000 -0.1298 -0.0350 1.5029 -0.0662 -0.1121 -0.0425 1.7816 Diagonalized JT*J matrix: J[15,18](DSO) -2.756 0.636 -2.762 iso= -1.628 J[15,18](PSO) 2.665 -0.409 2.677 iso= 1.645 J[15,18](FC) 1.611 1.611 1.611 iso= 1.611 J[15,18](SD) 0.026 0.008 0.019 iso= 0.018 J[15,18](SD/FC) -0.065 -0.248 0.313 iso= 0.000 --------------- --------------- --------------- --------------- J[15,18](Total) 1.481 1.599 1.858 iso= 1.646 ----------------------------------------------------------- NUCLEUS A = H 15 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8181 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -1.1344 -0.5883 1.1585 -1.1244 -2.6503 -0.6467 3.2628 -1.2956 -0.7563 Paramagnetic contribution to J (Hz): 1.2293 0.4600 -0.9470 0.9849 2.5601 0.5203 -3.0742 1.1891 0.7652 Fermi-contact contribution to J (Hz): -0.1295 0.0000 0.0000 0.0000 -0.1295 0.0000 0.0000 0.0000 -0.1295 Spin-dipolar contribution to J (Hz): -0.0033 0.0355 -0.0272 -0.0033 -0.0038 0.0012 -0.0127 0.0157 -0.0060 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.0245 0.1657 -0.1853 0.1657 0.0766 0.0318 -0.1853 0.0318 -0.1010 Total spin-spin coupling tensor J (Hz): -0.0133 0.0729 -0.0011 0.0229 -0.1469 -0.0933 -0.0095 -0.0590 -0.2275 Diagonalized JT*J matrix: J[15,19](DSO) -1.889 -0.484 -2.168 iso= -1.514 J[15,19](PSO) 1.892 0.619 2.044 iso= 1.518 J[15,19](FC) -0.130 -0.130 -0.130 iso= -0.130 J[15,19](SD) 0.006 -0.022 0.002 iso= -0.004 J[15,19](SD/FC) 0.123 -0.099 -0.024 iso= 0.000 --------------- --------------- --------------- --------------- J[15,19](Total) 0.002 -0.116 -0.274 iso= -0.129 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 17 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7806 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -3.3591 1.8615 -2.5632 -0.4544 -6.0132 0.0054 -9.2172 -8.3511 3.8039 Paramagnetic contribution to J (Hz): 3.0357 -0.9736 1.3847 1.1686 5.4363 -0.3726 7.5736 7.3888 -2.0105 Fermi-contact contribution to J (Hz): -13.3600 0.0000 0.0000 0.0000 -13.3600 0.0000 0.0000 0.0000 -13.3600 Spin-dipolar contribution to J (Hz): 0.1454 0.6124 0.1947 0.4033 0.4338 0.5755 -0.3950 -0.1627 0.6581 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 1.5811 -3.1286 0.5364 -3.1286 -0.1727 -1.2877 0.5364 -1.2877 -1.4088 Total spin-spin coupling tensor J (Hz): -11.9569 -1.6282 -0.4474 -2.0111 -13.6758 -1.0794 -1.5022 -2.4127 -12.3173 Diagonalized JT*J matrix: J[16,17](DSO) -5.505 8.223 -8.286 iso= -1.856 J[16,17](PSO) 4.153 -5.456 7.765 iso= 2.154 J[16,17](FC) -13.360 -13.360 -13.360 iso= -13.360 J[16,17](SD) -0.283 0.643 0.877 iso= 0.412 J[16,17](SD/FC) 4.214 -1.292 -2.922 iso= -0.000 --------------- --------------- --------------- --------------- J[16,17](Total) -10.782 -11.241 -15.927 iso= -12.650 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5027 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 3.7200 2.0624 -0.8277 -4.8036 -2.8258 0.2129 0.6971 0.5524 -1.3602 Paramagnetic contribution to J (Hz): -2.9089 -2.2202 0.9580 4.5603 2.4221 -0.2617 -0.5398 -0.5541 0.9365 Fermi-contact contribution to J (Hz): 3.8849 0.0000 0.0000 0.0000 3.8849 0.0000 0.0000 0.0000 3.8849 Spin-dipolar contribution to J (Hz): 0.1590 0.0403 0.0449 -0.0297 0.1411 0.0318 0.0308 -0.1145 -0.0030 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 0.2006 -0.1490 -0.2393 -0.1490 -0.1447 0.0780 -0.2393 0.0780 -0.0559 Total spin-spin coupling tensor J (Hz): 5.0556 -0.2665 -0.0641 -0.4219 3.4776 0.0610 -0.0512 -0.0382 3.4023 Diagonalized JT*J matrix: J[16,18](DSO) -1.304 -3.160 3.998 iso= -0.155 J[16,18](PSO) 0.894 2.725 -3.169 iso= 0.150 J[16,18](FC) 3.885 3.885 3.885 iso= 3.885 J[16,18](SD) -0.005 0.149 0.153 iso= 0.099 J[16,18](SD/FC) -0.069 -0.193 0.262 iso= 0.000 --------------- --------------- --------------- --------------- J[16,18](Total) 3.400 3.406 5.129 iso= 3.978 ----------------------------------------------------------- NUCLEUS A = H 16 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5400 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): 0.8845 2.1805 -0.2157 1.2923 -0.9039 0.3140 5.6993 3.5683 -0.8024 Paramagnetic contribution to J (Hz): -0.5093 -1.8199 0.6890 -0.9916 0.6230 -0.1270 -5.1612 -3.3686 0.7079 Fermi-contact contribution to J (Hz): 3.0139 0.0000 0.0000 0.0000 3.0139 0.0000 0.0000 0.0000 3.0139 Spin-dipolar contribution to J (Hz): 0.1235 0.0027 0.0200 0.0813 -0.0116 -0.0850 0.0349 0.0442 0.1155 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.1881 0.2087 0.0531 0.2087 0.2278 0.2233 0.0531 0.2233 -0.0397 Total spin-spin coupling tensor J (Hz): 3.3245 0.5719 0.5464 0.5907 2.9492 0.3252 0.6260 0.4673 2.9952 Diagonalized JT*J matrix: J[16,19](DSO) -1.999 -2.979 4.156 iso= -0.274 J[16,19](PSO) 1.613 2.586 -3.377 iso= 0.274 J[16,19](FC) 3.014 3.014 3.014 iso= 3.014 J[16,19](SD) 0.008 0.094 0.126 iso= 0.076 J[16,19](SD/FC) -0.118 -0.136 0.253 iso= 0.000 --------------- --------------- --------------- --------------- J[16,19](Total) 2.518 2.579 4.172 iso= 3.090 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 18 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5473 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -0.2111 0.1555 4.2477 -2.8219 -1.7001 -4.8803 0.7961 0.1271 1.0456 Paramagnetic contribution to J (Hz): 0.3542 -0.4055 -3.6848 2.4905 1.4520 4.5875 -0.2586 -0.3976 -0.9423 Fermi-contact contribution to J (Hz): 2.7786 0.0000 0.0000 0.0000 2.7786 0.0000 0.0000 0.0000 2.7786 Spin-dipolar contribution to J (Hz): 0.0850 -0.0941 0.0636 -0.0181 0.0571 -0.0299 0.0589 0.1076 0.0878 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.2659 -0.0302 -0.0049 -0.0302 0.1088 -0.2798 -0.0049 -0.2798 0.1564 Total spin-spin coupling tensor J (Hz): 2.7408 -0.3743 0.6215 -0.3797 2.6965 -0.6025 0.5915 -0.4427 3.1261 Diagonalized JT*J matrix: J[17,18](DSO) -2.228 -2.862 4.224 iso= -0.289 J[17,18](PSO) 1.832 2.479 -3.448 iso= 0.288 J[17,18](FC) 2.779 2.779 2.779 iso= 2.779 J[17,18](SD) 0.035 0.067 0.127 iso= 0.077 J[17,18](SD/FC) -0.121 -0.108 0.229 iso= -0.000 --------------- --------------- --------------- --------------- J[17,18](Total) 2.297 2.355 3.911 iso= 2.854 ----------------------------------------------------------- NUCLEUS A = H 17 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0880 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.9096 0.5374 1.8516 0.1827 -4.8083 0.6233 2.2424 1.6195 2.1269 Paramagnetic contribution to J (Hz): 4.7700 -0.4741 -1.4433 -0.1361 4.4871 -0.5222 -1.8245 -1.5434 -1.6836 Fermi-contact contribution to J (Hz): 14.6832 0.0000 0.0000 0.0000 14.6832 0.0000 0.0000 0.0000 14.6832 Spin-dipolar contribution to J (Hz): 0.0115 -0.0043 -0.0483 0.0014 0.0529 -0.0023 -0.0490 -0.0107 -0.0169 Spin-dipolar/Fermi contact cross term contribution to J (Hz): -0.6549 0.0539 -0.6158 0.0539 0.3424 0.1127 -0.6158 0.1127 0.3118 Total spin-spin coupling tensor J (Hz): 13.9001 0.1130 -0.2558 0.1020 14.7573 0.2115 -0.2468 0.1781 15.4215 Diagonalized JT*J matrix: J[17,19](DSO) -4.172 -4.989 1.571 iso= -2.530 J[17,19](PSO) 4.164 4.660 -1.250 iso= 2.524 J[17,19](FC) 14.683 14.683 14.683 iso= 14.683 J[17,19](SD) -0.004 0.054 -0.003 iso= 0.016 J[17,19](SD/FC) -0.832 0.328 0.503 iso= -0.000 --------------- --------------- --------------- --------------- J[17,19](Total) 13.839 14.736 15.504 iso= 14.693 ----------------------------------------------------------- NUCLEUS A = H 18 NUCLEUS B = H 19 ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7796 ----------------------------------------------------------- Diamagnetic contribution to J (Hz): -4.5923 -2.6367 -0.9785 -2.3366 0.9685 2.4454 -4.5870 12.7945 -1.2526 Paramagnetic contribution to J (Hz): 3.5922 1.7144 0.5458 1.4006 0.1700 -1.2995 3.8758 -10.9259 2.0233 Fermi-contact contribution to J (Hz): -13.5936 0.0000 0.0000 0.0000 -13.5936 0.0000 0.0000 0.0000 -13.5936 Spin-dipolar contribution to J (Hz): -0.1537 -0.3266 0.1981 -0.3428 0.6254 -0.5452 -0.1451 0.3361 0.7988 Spin-dipolar/Fermi contact cross term contribution to J (Hz): 3.4893 1.9657 -0.2106 1.9657 -1.2628 0.7346 -0.2106 0.7346 -2.2262 Total spin-spin coupling tensor J (Hz): -11.2580 0.7169 -0.4453 0.6870 -13.0925 1.3353 -1.0669 2.9394 -14.2503 Diagonalized JT*J matrix: J[18,19](DSO) -5.482 8.528 -7.922 iso= -1.625 J[18,19](PSO) 4.152 -5.771 7.404 iso= 1.929 J[18,19](FC) -13.594 -13.594 -13.594 iso= -13.594 J[18,19](SD) -0.273 0.660 0.884 iso= 0.423 J[18,19](SD/FC) 4.177 -1.306 -2.871 iso= 0.000 --------------- --------------- --------------- --------------- J[18,19](Total) -11.019 -11.482 -16.099 iso= -12.867 ----------------------------------------------------------------------------- SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) ----------------------------------------------------------------------------- 8 H 9 H 10 H 11 H 12 H 13 H 8 H 0.000 3.808 10.104 0.017 0.127 0.000 9 H 3.808 0.000 17.668 -0.428 0.051 0.000 10 H 10.104 17.668 0.000 10.714 -0.129 0.091 11 H 0.017 -0.428 10.714 0.000 2.109 -2.871 12 H 0.127 0.051 -0.129 2.109 0.000 10.395 13 H 0.000 0.000 0.091 -2.871 10.395 0.000 14 H 0.000 0.000 -0.113 5.883 -3.300 2.170 15 H 0.000 0.000 0.000 3.344 -1.686 5.987 16 H 0.000 0.000 0.010 -0.573 0.000 1.141 17 H 0.000 0.000 0.173 -0.325 0.065 -0.577 18 H 0.167 0.131 -0.223 5.898 1.493 0.000 19 H -0.016 -0.014 -0.201 10.982 -0.520 0.076 14 H 15 H 16 H 17 H 18 H 19 H 8 H 0.000 0.000 0.000 0.000 0.167 -0.016 9 H 0.000 0.000 0.000 0.000 0.131 -0.014 10 H -0.113 0.000 0.010 0.173 -0.223 -0.201 11 H 5.883 3.344 -0.573 -0.325 5.898 10.982 12 H -3.300 -1.686 0.000 0.065 1.493 -0.520 13 H 2.170 5.987 1.141 -0.577 0.000 0.076 14 H 0.000 -18.628 6.171 12.274 -0.551 -0.338 15 H -18.628 0.000 1.366 5.525 1.646 -0.129 16 H 6.171 1.366 0.000 -12.650 3.978 3.090 17 H 12.274 5.525 -12.650 0.000 2.854 14.693 18 H -0.551 1.646 3.978 2.854 0.000 -12.867 19 H -0.338 -0.129 3.090 14.693 -12.867 0.000 NMR spin-spin coupling calculation done in 4.0 sec Maximum memory used throughout the entire PROP-calculation: 158.7 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file orca_sscc.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs List of essential papers. We consider these as the minimum necessary citations 1. Neese, F. Software update: the ORCA program system, version 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 doi.org/10.1002/wcms.7019 List of papers to cite with high priority. The work reported in these papers was absolutely necessary for this run to complete. Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited 1. Neese, F. An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix J. Comp. Chem. 2003 24(14), 1740-1747 doi.org/10.1002/jcc.10318 2. Grimme, S.; Bannwarth, C.; Dohm, S.; Hansen, A.; Pisarek, J.; Pracht, P.; Seibert, J.; Neese, F. Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra Angew. Chem., Int. Ed. 2017 56 , 14763-14769 doi.org/10.1002/anie.201708266 3. Stoychev, G.L.; Auer, A.A.; Neese, F. Automatic Generation of Auxiliary Basis Sets J. Theo. Comp. Chem. 2017 13 , 554-562 doi.org/10.1021/acs.jctc.6b01041 4. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F. Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals J. Chem. Theory Comput. 2018 14(2), 619-637 doi.org/10.1021/acs.jctc.7b01006 5. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 List of suggested additional citations. These are papers that are important in the 'surrounding' of of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. 1. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 2. Neese, F. Software update: the ORCA program system, version 4.0 WIRES Comput. Molec. Sci. 2018 8(1), 1-6 doi.org/10.1002/wcms.1327 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA quantum chemistry program package J. Chem. Phys. 2020 152(22), 224108 doi.org/10.1063/5.0004608 4. Neese, F. Software update: The ORCA program system—Version 5.0 WIRES Comput. Molec. Sci. 2022 12(1), e1606 doi.org/10.1002/wcms.1606 List of optional additional citations 1. Neese, F. Approximate second-order SCF convergence for spin unrestricted wavefunctions Chem. Phys. Lett. 2000 325(1-3), 93-98 doi.org/10.1016/s0009-2614(00)00662-x Timings for individual modules: Sum of individual times ... 170.183 sec (= 2.836 min) Startup calculation ... 5.213 sec (= 0.087 min) 3.1 % SCF iterations ... 65.502 sec (= 1.092 min) 38.5 % Property integrals ... 5.932 sec (= 0.099 min) 3.5 % SCF Response ... 88.509 sec (= 1.475 min) 52.0 % Property calculations ... 5.027 sec (= 0.084 min) 3.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 2 minutes 50 seconds 962 msec