5479 lines
230 KiB
Plaintext
5479 lines
230 KiB
Plaintext
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*****************
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* O R C A *
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*****************
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#,
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###
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####
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#####
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######
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########,
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,,################,,,,,
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,,#################################,,
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,,##########################################,,
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,#########################################, ''#####,
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,#############################################,, '####,
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,##################################################,,,,####,
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,###########'''' ''''###############################
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,#####'' ,,,,##########,,,, '''####''' '####
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,##' ,,,,###########################,,, '##
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' ,,###'''' '''############,,,
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,,##'' '''############,,,, ,,,,,,###''
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,#'' '''#######################'''
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' ''''####''''
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,#######, #######, ,#######, ##
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,#' '#, ## ## ,#' '#, #''# ,####, ,#,
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## ## ## ,#' ## #' '# #' ,# #
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## ## ####### ## ,######, #####, #
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'#, ,#' ## ## '#, ,#' ,# #, #, # #
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'#######' ## ## '#######' #' '# '####' # #
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#########################################################
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# -***- #
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# Department of theory and spectroscopy #
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# #
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# Frank Neese #
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# #
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# Directorship, Architecture, Infrastructure #
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# SHARK, DRIVERS #
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# Core code/Algorithms in most modules #
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# #
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# Max Planck Institute fuer Kohlenforschung #
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# Kaiser Wilhelm Platz 1 #
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# D-45470 Muelheim/Ruhr #
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# Germany #
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# #
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# All rights reserved #
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# -***- #
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#########################################################
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Program Version 6.1.0 - RELEASE -
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(GIT: $679e74b$)
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($2025-06-10 18:02:51 +0200$)
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With contributions from (in alphabetic order):
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[Max-Planck-Institut fuer Kohlenforschung]
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Daniel Aravena : Magnetic Suceptibility
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Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
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Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
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Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
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Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
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Dmytro Bykov : pre 5.0 version of the SCF Hessian
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Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
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Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
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Pauline Colinet : FMM embedding
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Dipayan Datta : RHF DLPNO-CCSD density
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Achintya Kumar Dutta : EOM-CC, STEOM-CC
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Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
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Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
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Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
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Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
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Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
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Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
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Ingolf Harden : AUTO-CI MPn and infrastructure
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Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
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Lee Huntington : MR-EOM, pCC
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Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
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Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
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Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
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Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
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Axel Koslowski : Symmetry handling
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Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
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Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
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Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
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Spencer Leger : CASSCF response
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Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
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Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
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Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
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Dimitrios Pantazis : SARC Basis sets
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Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
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Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
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Petra Pikulova : Analytic Raman intensities
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Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
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Shashank Vittal Rao : ES-AILFT, MagRelax
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Christoph Reimann : Effective Core Potentials
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Marius Retegan : Local ZFS, SOC
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Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
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Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
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Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
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Barbara Sandhoefer : DKH picture change effects
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Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
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Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
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Bernardo de Souza : ESD, SOC TD-DFT
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Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
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Van Anh Tran : RI-MP2 g-tensors
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Willem Van den Heuvel : Paramagnetic NMR
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Zikuan Wang : NOTCH, Electric field optimization
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Frank Wennmohs : Technical directorship and infrastructure
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Hang Xu : AUTO-CI-Response properties
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[FACCTs GmbH]
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Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
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Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
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APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
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DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
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MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
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Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
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[Other institutions]
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V. Asgeirsson : NEB
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Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
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Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
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Martin Brehm : Molecular dynamics
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Ronald Cardenas : ETS/NOCV
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Martina Colucci : COVALED
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Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
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Marvin Friede : D4 for Fr, Ra, Ac-Lr
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Lars Goerigk : TD-DFT with DH, B97 family of functionals
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Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
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Waldemar Hujo : DFT-NL
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H. Jonsson : NEB
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Holger Kruse : gCP
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Marcel Mueller : wB97X-3c, vDZP basis set
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Hagen Neugebauer : wr2SCAN, Native XTB
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Gianluca Regni : ADLD/ADEX
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Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
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Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
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We gratefully acknowledge several colleagues who have allowed us to
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interface, adapt or use parts of their codes:
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Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
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Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
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Ulf Ekstrom : XCFun DFT Library
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Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
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Frank Weinhold : gennbo (NPA and NBO analysis)
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Simon Mueller : openCOSMO-RS
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Christopher J. Cramer and Donald G. Truhlar : smd solvation model
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S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
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Liviu Ungur et al : ANISO software
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Your calculation uses the libint2 library for the computation of 2-el integrals
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For citations please refer to: http://libint.valeyev.net
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Your ORCA version has been built with support for libXC version: 7.0.0
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For citations please refer to: https://libxc.gitlab.io
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This ORCA versions uses:
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CBLAS interface : Fast vector & matrix operations
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LAPACKE interface : Fast linear algebra routines
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SCALAPACK package : Parallel linear algebra routines
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Shared memory : Shared parallel matrices
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BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED
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Core in use : SapphireRapids
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Copyright (c) 2011-2014, The OpenBLAS Project
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***********************************
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* Starting time: Thu Aug 27 13:04:08 2026
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* Host name: algochem-pc1
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* Process ID: 41863
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* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,8}
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***********************************
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***************************************
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The coordinates will be read from file: orca_opt.xyz
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***************************************
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================================================================================
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----- Orbital basis set information -----
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Your calculation utilizes the basis: pcJ-3
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F. Jensen, Theor. Chem. Acc. 126, 371 (2010).
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----- AuxJ basis set information -----
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Your calculation utilizes the AutoAux generation procedure.
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G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
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----- AuxC basis set information -----
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Your calculation utilizes the AutoAux generation procedure.
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G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
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----- AuxJK basis set information -----
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Your calculation utilizes the AutoAux generation procedure.
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G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
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----- AuxX basis set information -----
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Your calculation utilizes the AutoAux generation procedure.
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G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
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================================================================================
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WARNINGS
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Please study these warnings very carefully!
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================================================================================
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================================================================================
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INPUT FILE
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================================================================================
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NAME = orca_sscc.inp
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| 1> ! PBE pcJ-3 autoaux tightscf
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| 2>
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| 3> *xyzfile 0 1 orca_opt.xyz
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| 4>
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| 5> %PAL NPROCS 10 END
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| 6>
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| 7> %eprnmr
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| 8> Nuclei = all H {ssall}
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| 9> end
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| 10>
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| 11> ****END OF INPUT****
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================================================================================
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****************************
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* Single Point Calculation *
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****************************
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---------------------------------
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CARTESIAN COORDINATES (ANGSTROEM)
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---------------------------------
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C 2.624571 0.798448 -0.178190
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C 1.983769 -0.195257 0.461494
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C 0.532733 -0.591080 0.338001
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C 0.447635 -1.963595 -0.373672
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C -0.960298 -2.387293 -0.685828
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C -2.005204 -1.538924 -0.638636
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C -1.863510 -0.081564 -0.298926
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C -0.402917 0.433488 -0.344901
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C -0.350714 1.802248 0.285190
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C -0.379182 2.968514 -0.381652
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H 3.705045 0.955948 -0.034310
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H 2.105768 1.498465 -0.849792
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H 2.574552 -0.855532 1.124539
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H 0.140098 -0.743090 1.372457
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H 0.947860 -2.736694 0.250457
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H 1.047975 -1.923933 -1.312841
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H -1.124269 -3.442078 -0.965109
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H -3.020748 -1.910520 -0.858426
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H -2.483136 0.536619 -0.983875
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H -2.292033 0.109092 0.714067
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H -0.107143 0.517595 -1.415329
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H -0.344881 1.815440 1.391960
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H -0.385507 2.997841 -1.484856
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H -0.390463 3.935866 0.143974
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----------------------------
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CARTESIAN COORDINATES (A.U.)
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----------------------------
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NO LB ZA FRAG MASS X Y Z
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0 C 6.0000 0 12.011 4.959720 1.508848 -0.336730
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1 C 6.0000 0 12.011 3.748780 -0.368982 0.872097
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2 C 6.0000 0 12.011 1.006719 -1.116979 0.638729
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3 C 6.0000 0 12.011 0.845908 -3.710657 -0.706138
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4 C 6.0000 0 12.011 -1.814700 -4.511330 -1.296027
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5 C 6.0000 0 12.011 -3.789286 -2.908145 -1.206847
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6 C 6.0000 0 12.011 -3.521524 -0.154134 -0.564888
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7 C 6.0000 0 12.011 -0.761403 0.819174 -0.651768
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8 C 6.0000 0 12.011 -0.662753 3.405755 0.538931
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9 C 6.0000 0 12.011 -0.716550 5.609678 -0.721218
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10 H 1.0000 0 1.008 7.001520 1.806480 -0.064837
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11 H 1.0000 0 1.008 3.979325 2.831688 -1.605874
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12 H 1.0000 0 1.008 4.865198 -1.616721 2.125071
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13 H 1.0000 0 1.008 0.264747 -1.404237 2.593568
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14 H 1.0000 0 1.008 1.791196 -5.171602 0.473295
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15 H 1.0000 0 1.008 1.980386 -3.635706 -2.480910
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16 H 1.0000 0 1.008 -2.124561 -6.504585 -1.823792
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17 H 1.0000 0 1.008 -5.708386 -3.610360 -1.622190
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18 H 1.0000 0 1.008 -4.692447 1.014063 -1.859254
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19 H 1.0000 0 1.008 -4.331315 0.206154 1.349391
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20 H 1.0000 0 1.008 -0.202471 0.978113 -2.674584
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21 H 1.0000 0 1.008 -0.651731 3.430684 2.630423
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22 H 1.0000 0 1.008 -0.728503 5.665098 -2.805971
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23 H 1.0000 0 1.008 -0.737868 7.437709 0.272071
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--------------------------------
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INTERNAL COORDINATES (ANGSTROEM)
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--------------------------------
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C 0 0 0 0.000000000000 0.00000000 0.00000000
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C 1 0 0 1.344348336587 0.00000000 0.00000000
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C 2 1 0 1.509116245249 127.82535509 0.00000000
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C 3 2 1 1.548391925114 108.84146228 110.73375783
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C 4 3 2 1.503075745273 113.37840412 186.32334542
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C 5 4 3 1.346768574723 122.81336250 14.50002751
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C 6 5 4 1.503122830422 123.06107134 1.35582192
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C 3 2 1 1.546459068559 116.36613541 345.06227705
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C 8 3 2 1.507728012305 113.32632899 305.81582009
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C 9 8 3 1.343750372184 125.43648907 140.51123007
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H 1 2 3 1.101331816065 120.74251019 182.89256932
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H 1 2 3 1.100104358460 122.41498834 3.93561042
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H 2 1 3 1.106623829826 118.14210660 176.35772405
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H 3 2 1 1.116856525817 107.33322803 225.74432366
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H 4 3 2 1.112404657967 109.47827507 63.09980047
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H 4 3 2 1.115356266134 109.02097627 309.01087683
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H 5 4 3 1.103383778215 117.46704602 194.39821333
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H 6 5 4 1.103503895440 119.66415099 181.21864168
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H 7 6 5 1.111414294476 110.33093491 136.68403144
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H 7 6 5 1.116304837360 109.54166913 251.18366027
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H 8 3 2 1.113720049972 108.28716081 66.74686999
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H 9 8 3 1.106863986971 115.39614887 316.99878060
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H 10 9 8 1.103611863007 121.28236944 356.34546070
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H 10 9 8 1.100990392665 121.72681805 176.75909750
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---------------------------
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INTERNAL COORDINATES (A.U.)
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---------------------------
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C 0 0 0 0.000000000000 0.00000000 0.00000000
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C 1 0 0 2.540450184743 0.00000000 0.00000000
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C 2 1 0 2.851816407772 127.82535509 0.00000000
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C 3 2 1 2.926036686440 108.84146228 110.73375783
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C 4 3 2 2.840401517106 113.37840412 186.32334542
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C 5 4 3 2.545023771998 122.81336250 14.50002751
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C 6 5 4 2.840490495142 123.06107134 1.35582192
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C 3 2 1 2.922384116895 116.36613541 345.06227705
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C 8 3 2 2.849193027698 113.32632899 305.81582009
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C 9 8 3 2.539320195782 125.43648907 140.51123007
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H 1 2 3 2.081215514936 120.74251019 182.89256932
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H 1 2 3 2.078895956222 122.41498834 3.93561042
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H 2 1 3 2.091215971642 118.14210660 176.35772405
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H 3 2 1 2.110552964678 107.33322803 225.74432366
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H 4 3 2 2.102140153656 109.47827507 63.09980047
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H 4 3 2 2.107717884747 109.02097627 309.01087683
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H 5 4 3 2.085093161437 117.46704602 194.39821333
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H 6 5 4 2.085320150098 119.66415099 181.21864168
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H 7 6 5 2.100268637885 110.33093491 136.68403144
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H 7 6 5 2.109510424582 109.54166913 251.18366027
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H 8 3 2 2.104625884304 108.28716081 66.74686999
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H 9 8 3 2.091669802875 115.39614887 316.99878060
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H 10 9 8 2.085524179230 121.28236944 356.34546070
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H 10 9 8 2.080570318216 121.72681805 176.75909750
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---------------------
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BASIS SET INFORMATION
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---------------------
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There are 2 groups of distinct atoms
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Group 1 Type C : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1}
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Group 2 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1}
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Atom 0C basis set group => 1
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Atom 1C basis set group => 1
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Atom 2C basis set group => 1
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Atom 3C basis set group => 1
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Atom 4C basis set group => 1
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Atom 5C basis set group => 1
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Atom 6C basis set group => 1
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Atom 7C basis set group => 1
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Atom 8C basis set group => 1
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Atom 9C basis set group => 1
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Atom 10H basis set group => 2
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Atom 11H basis set group => 2
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Atom 12H basis set group => 2
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Atom 13H basis set group => 2
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Atom 14H basis set group => 2
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Atom 15H basis set group => 2
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Atom 16H basis set group => 2
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Atom 17H basis set group => 2
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Atom 18H basis set group => 2
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Atom 19H basis set group => 2
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Atom 20H basis set group => 2
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Atom 21H basis set group => 2
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Atom 22H basis set group => 2
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Atom 23H basis set group => 2
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---------------------------------
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AUXILIARY/J BASIS SET INFORMATION
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|
---------------------------------
|
|
There are 2 groups of distinct atoms
|
|
|
|
Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
|
|
Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
|
|
|
|
Atom 0C basis set group => 1
|
|
Atom 1C basis set group => 1
|
|
Atom 2C basis set group => 1
|
|
Atom 3C basis set group => 1
|
|
Atom 4C basis set group => 1
|
|
Atom 5C basis set group => 1
|
|
Atom 6C basis set group => 1
|
|
Atom 7C basis set group => 1
|
|
Atom 8C basis set group => 1
|
|
Atom 9C basis set group => 1
|
|
Atom 10H basis set group => 2
|
|
Atom 11H basis set group => 2
|
|
Atom 12H basis set group => 2
|
|
Atom 13H basis set group => 2
|
|
Atom 14H basis set group => 2
|
|
Atom 15H basis set group => 2
|
|
Atom 16H basis set group => 2
|
|
Atom 17H basis set group => 2
|
|
Atom 18H basis set group => 2
|
|
Atom 19H basis set group => 2
|
|
Atom 20H basis set group => 2
|
|
Atom 21H basis set group => 2
|
|
Atom 22H basis set group => 2
|
|
Atom 23H basis set group => 2
|
|
---------------------------------
|
|
AUXILIARY/C BASIS SET INFORMATION
|
|
---------------------------------
|
|
There are 2 groups of distinct atoms
|
|
|
|
Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
|
|
Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
|
|
|
|
Atom 0C basis set group => 1
|
|
Atom 1C basis set group => 1
|
|
Atom 2C basis set group => 1
|
|
Atom 3C basis set group => 1
|
|
Atom 4C basis set group => 1
|
|
Atom 5C basis set group => 1
|
|
Atom 6C basis set group => 1
|
|
Atom 7C basis set group => 1
|
|
Atom 8C basis set group => 1
|
|
Atom 9C basis set group => 1
|
|
Atom 10H basis set group => 2
|
|
Atom 11H basis set group => 2
|
|
Atom 12H basis set group => 2
|
|
Atom 13H basis set group => 2
|
|
Atom 14H basis set group => 2
|
|
Atom 15H basis set group => 2
|
|
Atom 16H basis set group => 2
|
|
Atom 17H basis set group => 2
|
|
Atom 18H basis set group => 2
|
|
Atom 19H basis set group => 2
|
|
Atom 20H basis set group => 2
|
|
Atom 21H basis set group => 2
|
|
Atom 22H basis set group => 2
|
|
Atom 23H basis set group => 2
|
|
----------------------------------
|
|
AUXILIARY/JK BASIS SET INFORMATION
|
|
----------------------------------
|
|
There are 2 groups of distinct atoms
|
|
|
|
Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
|
|
Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
|
|
|
|
Atom 0C basis set group => 1
|
|
Atom 1C basis set group => 1
|
|
Atom 2C basis set group => 1
|
|
Atom 3C basis set group => 1
|
|
Atom 4C basis set group => 1
|
|
Atom 5C basis set group => 1
|
|
Atom 6C basis set group => 1
|
|
Atom 7C basis set group => 1
|
|
Atom 8C basis set group => 1
|
|
Atom 9C basis set group => 1
|
|
Atom 10H basis set group => 2
|
|
Atom 11H basis set group => 2
|
|
Atom 12H basis set group => 2
|
|
Atom 13H basis set group => 2
|
|
Atom 14H basis set group => 2
|
|
Atom 15H basis set group => 2
|
|
Atom 16H basis set group => 2
|
|
Atom 17H basis set group => 2
|
|
Atom 18H basis set group => 2
|
|
Atom 19H basis set group => 2
|
|
Atom 20H basis set group => 2
|
|
Atom 21H basis set group => 2
|
|
Atom 22H basis set group => 2
|
|
Atom 23H basis set group => 2
|
|
---------------------------------
|
|
AUXILIARY/X BASIS SET INFORMATION
|
|
---------------------------------
|
|
There are 2 groups of distinct atoms
|
|
|
|
Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
|
|
Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
|
|
|
|
Atom 0C basis set group => 1
|
|
Atom 1C basis set group => 1
|
|
Atom 2C basis set group => 1
|
|
Atom 3C basis set group => 1
|
|
Atom 4C basis set group => 1
|
|
Atom 5C basis set group => 1
|
|
Atom 6C basis set group => 1
|
|
Atom 7C basis set group => 1
|
|
Atom 8C basis set group => 1
|
|
Atom 9C basis set group => 1
|
|
Atom 10H basis set group => 2
|
|
Atom 11H basis set group => 2
|
|
Atom 12H basis set group => 2
|
|
Atom 13H basis set group => 2
|
|
Atom 14H basis set group => 2
|
|
Atom 15H basis set group => 2
|
|
Atom 16H basis set group => 2
|
|
Atom 17H basis set group => 2
|
|
Atom 18H basis set group => 2
|
|
Atom 19H basis set group => 2
|
|
Atom 20H basis set group => 2
|
|
Atom 21H basis set group => 2
|
|
Atom 22H basis set group => 2
|
|
Atom 23H basis set group => 2
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
ORCA STARTUP CALCULATIONS
|
|
-- RI-GTO INTEGRALS CHOSEN --
|
|
------------------------------------------------------------------------------
|
|
------------------------------------------------------------------------------
|
|
___
|
|
/ \ - P O W E R E D B Y -
|
|
/ \
|
|
| | | _ _ __ _____ __ __
|
|
| | | | | | | / \ | _ \ | | / |
|
|
\ \/ | | | | / \ | | | | | | / /
|
|
/ \ \ | |__| | / /\ \ | |_| | | |/ /
|
|
| | | | __ | / /__\ \ | / | \
|
|
| | | | | | | | __ | | \ | |\ \
|
|
\ / | | | | | | | | | |\ \ | | \ \
|
|
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
|
|
|
|
- O R C A' S B I G F R I E N D -
|
|
&
|
|
- I N T E G R A L F E E D E R -
|
|
|
|
v1 FN, 2020, v2 2021, v3 2022-2024
|
|
------------------------------------------------------------------------------
|
|
|
|
|
|
----------------------
|
|
SHARK INTEGRAL PACKAGE
|
|
----------------------
|
|
|
|
Number of atoms ... 24
|
|
Number of basis functions ... 1452
|
|
Number of shells ... 460
|
|
Maximum angular momentum ... 4
|
|
Integral batch strategy ... SHARK/LIBINT Hybrid
|
|
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
|
|
Printlevel ... 1
|
|
Contraction scheme used ... SEGMENTED contraction
|
|
Prescreening option ... SCHWARTZ
|
|
Thresh ... 2.500e-11
|
|
Tcut ... 2.500e-12
|
|
Tpresel ... 2.500e-12
|
|
Coulomb Range Separation ... NOT USED
|
|
Exchange Range Separation ... NOT USED
|
|
Multipole approximations ... NOT USED
|
|
Finite Nucleus Model ... NOT USED
|
|
CABS basis ... NOT available
|
|
Auxiliary Coulomb fitting basis ... AVAILABLE
|
|
# of basis functions in Aux-J ... 7362
|
|
# of shells in Aux-J ... 1706
|
|
Maximum angular momentum in Aux-J ... 5
|
|
Auxiliary J/K fitting basis ... AVAILABLE
|
|
# of basis functions in Aux-JK ... 7362
|
|
# of shells in Aux-JK ... 1706
|
|
Maximum angular momentum in Aux-JK ... 5
|
|
Auxiliary Correlation fitting basis ... AVAILABLE
|
|
# of basis functions in Aux-C ... 7362
|
|
# of shells in Aux-C ... 1706
|
|
Maximum angular momentum in Aux-C ... 5
|
|
Auxiliary 'external' fitting basis ... NOT available
|
|
|
|
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 460
|
|
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
|
|
Shell pair information
|
|
Shell pair cut-off parameter TPreSel ... 2.5e-12
|
|
Total number of shell pairs ... 106030
|
|
Shell pairs after pre-screening ... 71821
|
|
Total number of primitive shell pairs ... 199111
|
|
Primitive shell pairs kept ... 105547
|
|
la=0 lb=0: 10757 shell pairs
|
|
la=1 lb=0: 17270 shell pairs
|
|
la=1 lb=1: 7043 shell pairs
|
|
la=2 lb=0: 10501 shell pairs
|
|
la=2 lb=1: 8532 shell pairs
|
|
la=2 lb=2: 2596 shell pairs
|
|
la=3 lb=0: 4934 shell pairs
|
|
la=3 lb=1: 3989 shell pairs
|
|
la=3 lb=2: 2379 shell pairs
|
|
la=3 lb=3: 603 shell pairs
|
|
la=4 lb=0: 1235 shell pairs
|
|
la=4 lb=1: 1011 shell pairs
|
|
la=4 lb=2: 623 shell pairs
|
|
la=4 lb=3: 302 shell pairs
|
|
la=4 lb=4: 46 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 1452 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 94.01
|
|
MB left = 4001.99
|
|
MB needed = 32.19
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.8 sec)
|
|
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.8 sec)
|
|
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.8 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 510.626015616520 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 4.695e-06
|
|
Time for diagonalization ... 0.150 sec
|
|
Threshold for overlap eigenvalues ... 1.000e-07
|
|
Number of eigenvalues below threshold ... 0
|
|
Time for construction of square roots ... 0.104 sec
|
|
Total time needed ... 0.264 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 ... 109333
|
|
Total number of batches ... 1720
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 4556
|
|
Grids setup in 0.4 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 7.1 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 197.2 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
-------------------------------------------------------------------------------
|
|
ORCA GUESS
|
|
Start orbitals & Density for SCF / CASSCF
|
|
-------------------------------------------------------------------------------
|
|
|
|
------------
|
|
SCF SETTINGS
|
|
------------
|
|
Hamiltonian:
|
|
Density Functional Method .... DFT(GTOs)
|
|
Exchange Functional Exchange .... PBE
|
|
PBE kappa parameter XKappa .... 0.804000
|
|
PBE mue parameter XMuePBE .... 0.219520
|
|
Correlation Functional Correlation .... PBE
|
|
PBE beta parameter CBetaPBE .... 0.066725
|
|
LDA part of GGA corr. LDAOpt .... PW91-LDA
|
|
Gradients option PostSCFGGA .... off
|
|
NL short-range parameter .... 6.400000
|
|
RI-approximation to the Coulomb term is turned on
|
|
Number of AuxJ basis functions .... 7362
|
|
|
|
|
|
General Settings:
|
|
Integral files IntName .... orca_sscc
|
|
Hartree-Fock type HFTyp .... RHF
|
|
Total Charge Charge .... 0
|
|
Multiplicity Mult .... 1
|
|
Number of Electrons NEL .... 74
|
|
Basis Dimension Dim .... 1452
|
|
Nuclear Repulsion ENuc .... 510.6260156165 Eh
|
|
|
|
Convergence Acceleration:
|
|
AO-DIIS CNVDIIS .... on
|
|
Start iteration DIISMaxIt .... 12
|
|
Startup error DIISStart .... 0.200000
|
|
# of expansion vecs DIISMaxEq .... 5
|
|
Bias factor DIISBfac .... 1.050
|
|
Max. coefficient DIISMaxC .... 10.000
|
|
MO-DIIS CNVKDIIS .... off
|
|
Trust-Rad. Augm. Hess. CNVTRAH .... auto
|
|
Auto Start mean grad. ratio tolernc. .... 1.125000
|
|
Auto Start start iteration .... 50
|
|
Auto Start num. interpolation iter. .... 10
|
|
Max. Number of Micro iterations .... 24
|
|
Max. Number of Macro iterations .... Maxiter - #DIIS iter
|
|
Number of Davidson start vectors .... 2
|
|
Converg. threshold (grad. norm) .... 1.000e-05
|
|
Grad. Scal. Fac. for Micro threshold .... 0.100
|
|
Minimum threshold for Micro iter. .... 1.000e-02
|
|
NR start threshold (gradient norm) .... 1.000e-04
|
|
Initial trust radius .... 0.400
|
|
Minimum AH scaling param. (alpha) .... 1.000
|
|
Maximum AH scaling param. (alpha) .... 1000.000
|
|
Quad. conv. algorithm .... NR
|
|
White noise on init. David. guess .... on
|
|
Maximum white noise .... 0.010
|
|
Pseudo random numbers .... off
|
|
Inactive MOs .... canonical
|
|
Orbital update algorithm .... Taylor
|
|
Preconditioner .... Diag
|
|
Full preconditioner red. dimension .... 250
|
|
SOSCF CNVSOSCF .... on
|
|
Start iteration SOSCFMaxIt .... 150
|
|
Startup grad/error SOSCFStart .... 0.003300
|
|
Hessian update SOSCFHessUp .... L-BFGS
|
|
Autom. constraints SOSCFAutoConstrain .... off
|
|
Level Shifting CNVShift .... on
|
|
Level shift para. LevelShift .... 0.2500
|
|
Turn off err/grad. ShiftErr .... 0.0010
|
|
Zerner damping CNVZerner .... off
|
|
Static damping CNVDamp .... on
|
|
Fraction old density DampFac .... 0.7000
|
|
Max. Damping (<1) DampMax .... 0.9800
|
|
Min. Damping (>=0) DampMin .... 0.0000
|
|
Turn off err/grad. DampErr .... 0.1000
|
|
|
|
SCF Procedure:
|
|
Maximum # iterations MaxIter .... 125
|
|
SCF integral mode SCFMode .... Direct
|
|
Integral package .... SHARK and LIBINT hybrid scheme
|
|
Reset frequency DirectResetFreq .... 20
|
|
Integral Threshold Thresh .... 2.500e-11 Eh
|
|
Primitive CutOff TCut .... 2.500e-12 Eh
|
|
|
|
Convergence Tolerance:
|
|
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
|
|
Convergence forced ConvForced .... 0
|
|
Energy Change TolE .... 1.000e-08 Eh
|
|
1-El. energy change .... 1.000e-05 Eh
|
|
Orbital Gradient TolG .... 1.000e-05
|
|
Orbital Rotation angle TolX .... 1.000e-05
|
|
DIIS Error TolErr .... 5.000e-07
|
|
|
|
------------------------------
|
|
INITIAL GUESS: MODEL POTENTIAL
|
|
------------------------------
|
|
Loading Hartree-Fock densities ... done
|
|
Calculating cut-offs ... done
|
|
Initializing the effective Hamiltonian ... done
|
|
Setting up the integral package (SHARK) ... done
|
|
Starting the Coulomb interaction ... done ( 0.3 sec)
|
|
Making the grid ... done ( 0.1 sec)
|
|
Mapping shells ... done
|
|
Starting the XC term evaluation ... done ( 0.3 sec)
|
|
promolecular density results
|
|
# of electrons = 73.992229259
|
|
EX = -55.176523251
|
|
EC = -2.413953765
|
|
EX+EC = -57.590477016
|
|
Transforming the Hamiltonian ... done ( 0.1 sec)
|
|
Diagonalizing the Hamiltonian ... done ( 0.2 sec)
|
|
Back transforming the eigenvectors ... done ( 0.1 sec)
|
|
Now organizing SCF variables ... done
|
|
------------------
|
|
INITIAL GUESS DONE ( 1.1 sec)
|
|
------------------
|
|
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
|
|
Finished Guess after 1.9 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 167.3 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
|
|
-------------------------------------------------------------------------------------------
|
|
ORCA LEAN-SCF
|
|
memory conserving SCF solver
|
|
-------------------------------------------------------------------------------------------
|
|
|
|
----------------------------------------D-I-I-S--------------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
|
|
-------------------------------------------------------------------------------------------
|
|
*** Starting incremental Fock matrix formation ***
|
|
1 -388.8040048804848539 0.00e+00 6.85e-04 2.96e-02 1.54e-01 0.700 5.9
|
|
2 -388.9296611944715778 -1.26e-01 5.18e-04 1.82e-02 7.54e-02 0.700 6.0
|
|
***Turning on AO-DIIS***
|
|
3 -388.9747310927814397 -4.51e-02 2.28e-04 8.25e-03 2.47e-02 0.700 5.6
|
|
4 -389.0007654043993170 -2.60e-02 4.37e-04 1.31e-02 9.77e-03 0.000 5.5
|
|
5 -389.0593920238937926 -5.86e-02 9.99e-05 2.58e-03 6.78e-03 0.000 5.7
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
6 -389.0600184887883870 -6.26e-04 3.98e-05 7.99e-04 1.61e-03 5.7
|
|
*** Restarting incremental Fock matrix formation ***
|
|
7 -389.0600669967948306 -4.85e-05 5.12e-05 1.48e-03 2.38e-04 5.7
|
|
8 -389.0600685562200169 -1.56e-06 1.66e-05 4.58e-04 4.28e-04 4.7
|
|
9 -389.0600712925555626 -2.74e-06 1.66e-05 3.98e-04 3.13e-04 4.8
|
|
10 -389.0600713078430317 -1.53e-08 4.35e-06 1.50e-04 1.17e-04 4.6
|
|
11 -389.0600731395528555 -1.83e-06 5.44e-06 1.40e-04 2.47e-05 4.6
|
|
12 -389.0600732155612604 -7.60e-08 1.70e-06 4.59e-05 1.66e-05 4.4
|
|
13 -389.0600728075354482 4.08e-07 2.19e-06 4.65e-05 1.68e-05 4.3
|
|
14 -389.0600728563071016 -4.88e-08 1.09e-06 4.70e-05 2.29e-05 4.2
|
|
15 -389.0600730449358480 -1.89e-07 1.86e-06 8.18e-05 2.59e-06 4.1
|
|
16 -389.0600727210721743 3.24e-07 1.43e-06 5.14e-05 2.63e-06 4.2
|
|
17 -389.0600728333030247 -1.12e-07 2.20e-06 9.65e-05 8.72e-07 4.2
|
|
*** Gradient check signals convergence ***
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 17 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -389.06007272405645 Eh -10586.86280 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 510.62601561651979 Eh 13894.84028 eV
|
|
Electronic Energy : -899.68608834057625 Eh -24481.70309 eV
|
|
One Electron Energy: -1536.12776714295796 Eh -41800.16162 eV
|
|
Two Electron Energy: 636.44167880238172 Eh 17318.45853 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -775.86205517130941 Eh -21112.27985 eV
|
|
Kinetic Energy : 386.80198244725295 Eh 10525.41704 eV
|
|
Virial Ratio : 2.00583784566593
|
|
|
|
DFT components:
|
|
N(Alpha) : 37.000042099832 electrons
|
|
N(Beta) : 37.000042099832 electrons
|
|
N(Total) : 74.000084199663 electrons
|
|
E(X) : -56.437867146391 Eh
|
|
E(C) : -2.408499875369 Eh
|
|
E(XC) : -58.846367021760 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... 1.1223e-07 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 9.6493e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 2.1967e-06 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 1.6096e-03 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 8.7234e-07 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 3.7543e-06 Tolerance : 1.0000e-05
|
|
|
|
|
|
----------------
|
|
ORBITAL ENERGIES
|
|
----------------
|
|
|
|
NO OCC E(Eh) E(eV)
|
|
0 2.0000 -9.902156 -269.4514
|
|
1 2.0000 -9.900372 -269.4028
|
|
2 2.0000 -9.893706 -269.2214
|
|
3 2.0000 -9.893283 -269.2099
|
|
4 2.0000 -9.892576 -269.1907
|
|
5 2.0000 -9.891013 -269.1481
|
|
6 2.0000 -9.886201 -269.0172
|
|
7 2.0000 -9.885585 -269.0004
|
|
8 2.0000 -9.880193 -268.8537
|
|
9 2.0000 -9.878015 -268.7945
|
|
10 2.0000 -0.774888 -21.0858
|
|
11 2.0000 -0.710327 -19.3290
|
|
12 2.0000 -0.707201 -19.2439
|
|
13 2.0000 -0.659089 -17.9347
|
|
14 2.0000 -0.645556 -17.5665
|
|
15 2.0000 -0.564389 -15.3578
|
|
16 2.0000 -0.561890 -15.2898
|
|
17 2.0000 -0.505959 -13.7679
|
|
18 2.0000 -0.484293 -13.1783
|
|
19 2.0000 -0.466565 -12.6959
|
|
20 2.0000 -0.435931 -11.8623
|
|
21 2.0000 -0.420314 -11.4373
|
|
22 2.0000 -0.400129 -10.8881
|
|
23 2.0000 -0.391692 -10.6585
|
|
24 2.0000 -0.375388 -10.2148
|
|
25 2.0000 -0.366643 -9.9769
|
|
26 2.0000 -0.359135 -9.7726
|
|
27 2.0000 -0.349712 -9.5161
|
|
28 2.0000 -0.335079 -9.1180
|
|
29 2.0000 -0.319152 -8.6846
|
|
30 2.0000 -0.314899 -8.5688
|
|
31 2.0000 -0.294369 -8.0102
|
|
32 2.0000 -0.281591 -7.6625
|
|
33 2.0000 -0.275724 -7.5028
|
|
34 2.0000 -0.234392 -6.3781
|
|
35 2.0000 -0.221721 -6.0333
|
|
36 2.0000 -0.215771 -5.8714
|
|
37 0.0000 -0.034603 -0.9416
|
|
38 0.0000 -0.029884 -0.8132
|
|
39 0.0000 -0.024607 -0.6696
|
|
40 0.0000 -0.010593 -0.2883
|
|
41 0.0000 -0.003661 -0.0996
|
|
42 0.0000 0.003835 0.1044
|
|
43 0.0000 0.005245 0.1427
|
|
44 0.0000 0.023598 0.6421
|
|
45 0.0000 0.027464 0.7473
|
|
46 0.0000 0.033487 0.9112
|
|
47 0.0000 0.036915 1.0045
|
|
*Only the first 10 virtual orbitals were printed.
|
|
|
|
********************************
|
|
* MULLIKEN POPULATION ANALYSIS *
|
|
********************************
|
|
|
|
-----------------------
|
|
MULLIKEN ATOMIC CHARGES
|
|
-----------------------
|
|
0 C : -0.214493
|
|
1 C : -0.132053
|
|
2 C : -0.017933
|
|
3 C : -0.206253
|
|
4 C : -0.126072
|
|
5 C : -0.121010
|
|
6 C : -0.192956
|
|
7 C : 0.039371
|
|
8 C : -0.093328
|
|
9 C : -0.255556
|
|
10 H : 0.106929
|
|
11 H : 0.086949
|
|
12 H : 0.078471
|
|
13 H : 0.093673
|
|
14 H : 0.091477
|
|
15 H : 0.118361
|
|
16 H : 0.093155
|
|
17 H : 0.094664
|
|
18 H : 0.098675
|
|
19 H : 0.109017
|
|
20 H : 0.078663
|
|
21 H : 0.081288
|
|
22 H : 0.089690
|
|
23 H : 0.099271
|
|
Sum of atomic charges: -0.0000000
|
|
|
|
--------------------------------
|
|
MULLIKEN REDUCED ORBITAL CHARGES
|
|
--------------------------------
|
|
0 C s : 3.226767 s : 3.226767
|
|
pz : 0.972059 p : 2.923272
|
|
px : 0.987986
|
|
py : 0.963227
|
|
dz2 : 0.008496 d : 0.058601
|
|
dxz : 0.007860
|
|
dyz : 0.011155
|
|
dx2y2 : 0.018116
|
|
dxy : 0.012973
|
|
f0 : 0.000417 f : 0.005413
|
|
f+1 : 0.000533
|
|
f-1 : 0.001055
|
|
f+2 : 0.000834
|
|
f-2 : 0.000919
|
|
f+3 : 0.000788
|
|
f-3 : 0.000866
|
|
g0 : 0.000035 g : 0.000440
|
|
g+1 : 0.000019
|
|
g-1 : 0.000020
|
|
g+2 : 0.000024
|
|
g-2 : 0.000075
|
|
g+3 : 0.000088
|
|
g-3 : 0.000044
|
|
g+4 : 0.000072
|
|
g-4 : 0.000062
|
|
|
|
1 C s : 3.210550 s : 3.210550
|
|
pz : 0.952213 p : 2.813704
|
|
px : 0.919200
|
|
py : 0.942291
|
|
dz2 : 0.011205 d : 0.099361
|
|
dxz : 0.025203
|
|
dyz : 0.013791
|
|
dx2y2 : 0.021801
|
|
dxy : 0.027360
|
|
f0 : 0.000786 f : 0.007969
|
|
f+1 : 0.000590
|
|
f-1 : 0.001155
|
|
f+2 : 0.001365
|
|
f-2 : 0.001149
|
|
f+3 : 0.001265
|
|
f-3 : 0.001659
|
|
g0 : 0.000035 g : 0.000469
|
|
g+1 : 0.000030
|
|
g-1 : 0.000022
|
|
g+2 : 0.000022
|
|
g-2 : 0.000080
|
|
g+3 : 0.000078
|
|
g-3 : 0.000061
|
|
g+4 : 0.000068
|
|
g-4 : 0.000072
|
|
|
|
2 C s : 3.150914 s : 3.150914
|
|
pz : 0.996516 p : 2.695863
|
|
px : 0.832504
|
|
py : 0.866842
|
|
dz2 : 0.038024 d : 0.161437
|
|
dxz : 0.029922
|
|
dyz : 0.023415
|
|
dx2y2 : 0.038825
|
|
dxy : 0.031251
|
|
f0 : 0.000892 f : 0.009261
|
|
f+1 : 0.000973
|
|
f-1 : 0.001487
|
|
f+2 : 0.001255
|
|
f-2 : 0.001097
|
|
f+3 : 0.001960
|
|
f-3 : 0.001597
|
|
g0 : 0.000046 g : 0.000459
|
|
g+1 : 0.000064
|
|
g-1 : 0.000045
|
|
g+2 : 0.000047
|
|
g-2 : 0.000034
|
|
g+3 : 0.000046
|
|
g-3 : 0.000052
|
|
g+4 : 0.000064
|
|
g-4 : 0.000061
|
|
|
|
3 C s : 3.264094 s : 3.264094
|
|
pz : 0.982946 p : 2.816812
|
|
px : 0.922834
|
|
py : 0.911031
|
|
dz2 : 0.019484 d : 0.117953
|
|
dxz : 0.033088
|
|
dyz : 0.017482
|
|
dx2y2 : 0.018066
|
|
dxy : 0.029833
|
|
f0 : 0.000627 f : 0.006949
|
|
f+1 : 0.000855
|
|
f-1 : 0.001004
|
|
f+2 : 0.001053
|
|
f-2 : 0.000864
|
|
f+3 : 0.001492
|
|
f-3 : 0.001053
|
|
g0 : 0.000035 g : 0.000447
|
|
g+1 : 0.000054
|
|
g-1 : 0.000032
|
|
g+2 : 0.000080
|
|
g-2 : 0.000027
|
|
g+3 : 0.000070
|
|
g-3 : 0.000054
|
|
g+4 : 0.000047
|
|
g-4 : 0.000048
|
|
|
|
4 C s : 3.167630 s : 3.167630
|
|
pz : 0.972129 p : 2.848820
|
|
px : 0.888326
|
|
py : 0.988365
|
|
dz2 : 0.005843 d : 0.101185
|
|
dxz : 0.024850
|
|
dyz : 0.009475
|
|
dx2y2 : 0.037805
|
|
dxy : 0.023211
|
|
f0 : 0.001162 f : 0.007958
|
|
f+1 : 0.000777
|
|
f-1 : 0.000550
|
|
f+2 : 0.000659
|
|
f-2 : 0.001104
|
|
f+3 : 0.002085
|
|
f-3 : 0.001620
|
|
g0 : 0.000014 g : 0.000480
|
|
g+1 : 0.000042
|
|
g-1 : 0.000028
|
|
g+2 : 0.000019
|
|
g-2 : 0.000029
|
|
g+3 : 0.000031
|
|
g-3 : 0.000071
|
|
g+4 : 0.000125
|
|
g-4 : 0.000120
|
|
|
|
5 C s : 3.159715 s : 3.159715
|
|
pz : 0.970353 p : 2.851818
|
|
px : 0.982020
|
|
py : 0.899445
|
|
dz2 : 0.007846 d : 0.101062
|
|
dxz : 0.011123
|
|
dyz : 0.021015
|
|
dx2y2 : 0.032841
|
|
dxy : 0.028238
|
|
f0 : 0.001080 f : 0.007936
|
|
f+1 : 0.000591
|
|
f-1 : 0.000913
|
|
f+2 : 0.000732
|
|
f-2 : 0.000873
|
|
f+3 : 0.002442
|
|
f-3 : 0.001305
|
|
g0 : 0.000017 g : 0.000479
|
|
g+1 : 0.000032
|
|
g-1 : 0.000030
|
|
g+2 : 0.000025
|
|
g-2 : 0.000030
|
|
g+3 : 0.000022
|
|
g-3 : 0.000075
|
|
g+4 : 0.000114
|
|
g-4 : 0.000135
|
|
|
|
6 C s : 3.259331 s : 3.259331
|
|
pz : 1.010755 p : 2.811441
|
|
px : 0.914219
|
|
py : 0.886466
|
|
dz2 : 0.019097 d : 0.114845
|
|
dxz : 0.023053
|
|
dyz : 0.023606
|
|
dx2y2 : 0.018518
|
|
dxy : 0.030571
|
|
f0 : 0.000908 f : 0.006893
|
|
f+1 : 0.000662
|
|
f-1 : 0.000691
|
|
f+2 : 0.000962
|
|
f-2 : 0.000795
|
|
f+3 : 0.001780
|
|
f-3 : 0.001096
|
|
g0 : 0.000051 g : 0.000446
|
|
g+1 : 0.000064
|
|
g-1 : 0.000045
|
|
g+2 : 0.000051
|
|
g-2 : 0.000035
|
|
g+3 : 0.000023
|
|
g-3 : 0.000043
|
|
g+4 : 0.000068
|
|
g-4 : 0.000066
|
|
|
|
7 C s : 3.088200 s : 3.088200
|
|
pz : 1.005651 p : 2.704861
|
|
px : 0.854921
|
|
py : 0.844288
|
|
dz2 : 0.039091 d : 0.157822
|
|
dxz : 0.028124
|
|
dyz : 0.020461
|
|
dx2y2 : 0.037962
|
|
dxy : 0.032183
|
|
f0 : 0.001062 f : 0.009286
|
|
f+1 : 0.000813
|
|
f-1 : 0.001482
|
|
f+2 : 0.001388
|
|
f-2 : 0.000893
|
|
f+3 : 0.002125
|
|
f-3 : 0.001524
|
|
g0 : 0.000068 g : 0.000460
|
|
g+1 : 0.000061
|
|
g-1 : 0.000048
|
|
g+2 : 0.000036
|
|
g-2 : 0.000029
|
|
g+3 : 0.000037
|
|
g-3 : 0.000048
|
|
g+4 : 0.000066
|
|
g-4 : 0.000068
|
|
|
|
8 C s : 3.175332 s : 3.175332
|
|
pz : 0.978675 p : 2.802937
|
|
px : 0.935000
|
|
py : 0.889262
|
|
dz2 : 0.032841 d : 0.106476
|
|
dxz : 0.006380
|
|
dyz : 0.020854
|
|
dx2y2 : 0.020662
|
|
dxy : 0.025739
|
|
f0 : 0.001007 f : 0.008111
|
|
f+1 : 0.000072
|
|
f-1 : 0.002459
|
|
f+2 : 0.000998
|
|
f-2 : 0.000909
|
|
f+3 : 0.001613
|
|
f-3 : 0.001052
|
|
g0 : 0.000117 g : 0.000472
|
|
g+1 : 0.000011
|
|
g-1 : 0.000079
|
|
g+2 : 0.000052
|
|
g-2 : 0.000004
|
|
g+3 : 0.000076
|
|
g-3 : 0.000068
|
|
g+4 : 0.000021
|
|
g-4 : 0.000044
|
|
|
|
9 C s : 3.256959 s : 3.256959
|
|
pz : 0.993848 p : 2.934225
|
|
px : 0.985763
|
|
py : 0.954614
|
|
dz2 : 0.019869 d : 0.058507
|
|
dxz : 0.002662
|
|
dyz : 0.014812
|
|
dx2y2 : 0.011891
|
|
dxy : 0.009274
|
|
f0 : 0.001017 f : 0.005426
|
|
f+1 : 0.000046
|
|
f-1 : 0.001297
|
|
f+2 : 0.000876
|
|
f-2 : 0.000503
|
|
f+3 : 0.000908
|
|
f-3 : 0.000779
|
|
g0 : 0.000120 g : 0.000439
|
|
g+1 : 0.000009
|
|
g-1 : 0.000081
|
|
g+2 : 0.000044
|
|
g-2 : 0.000003
|
|
g+3 : 0.000064
|
|
g-3 : 0.000077
|
|
g+4 : 0.000018
|
|
g-4 : 0.000023
|
|
|
|
10 H s : 0.847182 s : 0.847182
|
|
pz : 0.015684 p : 0.042189
|
|
px : 0.012525
|
|
py : 0.013981
|
|
dz2 : 0.000187 d : 0.003671
|
|
dxz : 0.001426
|
|
dyz : 0.000110
|
|
dx2y2 : 0.000590
|
|
dxy : 0.001358
|
|
f0 : 0.000005 f : 0.000029
|
|
f+1 : 0.000001
|
|
f-1 : 0.000001
|
|
f+2 : 0.000007
|
|
f-2 : 0.000002
|
|
f+3 : 0.000004
|
|
f-3 : 0.000009
|
|
|
|
11 H s : 0.859107 s : 0.859107
|
|
pz : 0.016467 p : 0.049887
|
|
px : 0.017627
|
|
py : 0.015794
|
|
dz2 : 0.001066 d : 0.004027
|
|
dxz : 0.000636
|
|
dyz : 0.000673
|
|
dx2y2 : 0.001031
|
|
dxy : 0.000620
|
|
f0 : 0.000003 f : 0.000029
|
|
f+1 : 0.000004
|
|
f-1 : 0.000008
|
|
f+2 : 0.000006
|
|
f-2 : 0.000001
|
|
f+3 : 0.000002
|
|
f-3 : 0.000004
|
|
|
|
12 H s : 0.874104 s : 0.874104
|
|
pz : 0.016240 p : 0.043628
|
|
px : 0.012770
|
|
py : 0.014617
|
|
dz2 : 0.001060 d : 0.003768
|
|
dxz : 0.000566
|
|
dyz : 0.000591
|
|
dx2y2 : 0.001040
|
|
dxy : 0.000511
|
|
f0 : 0.000003 f : 0.000029
|
|
f+1 : 0.000005
|
|
f-1 : 0.000007
|
|
f+2 : 0.000007
|
|
f-2 : 0.000001
|
|
f+3 : 0.000004
|
|
f-3 : 0.000003
|
|
|
|
13 H s : 0.851993 s : 0.851993
|
|
pz : 0.018283 p : 0.049986
|
|
px : 0.015894
|
|
py : 0.015808
|
|
dz2 : 0.000869 d : 0.004312
|
|
dxz : 0.001045
|
|
dyz : 0.001590
|
|
dx2y2 : 0.000447
|
|
dxy : 0.000362
|
|
f0 : 0.000008 f : 0.000036
|
|
f+1 : 0.000005
|
|
f-1 : 0.000012
|
|
f+2 : 0.000005
|
|
f-2 : 0.000004
|
|
f+3 : 0.000001
|
|
f-3 : 0.000001
|
|
|
|
14 H s : 0.862949 s : 0.862949
|
|
pz : 0.012880 p : 0.041374
|
|
px : 0.015084
|
|
py : 0.013409
|
|
dz2 : 0.001158 d : 0.004162
|
|
dxz : 0.000578
|
|
dyz : 0.000624
|
|
dx2y2 : 0.001227
|
|
dxy : 0.000576
|
|
f0 : 0.000002 f : 0.000038
|
|
f+1 : 0.000003
|
|
f-1 : 0.000011
|
|
f+2 : 0.000008
|
|
f-2 : 0.000004
|
|
f+3 : 0.000004
|
|
f-3 : 0.000007
|
|
|
|
15 H s : 0.832994 s : 0.832994
|
|
pz : 0.014372 p : 0.044302
|
|
px : 0.015818
|
|
py : 0.014112
|
|
dz2 : 0.001228 d : 0.004305
|
|
dxz : 0.000611
|
|
dyz : 0.001410
|
|
dx2y2 : 0.000569
|
|
dxy : 0.000488
|
|
f0 : 0.000010 f : 0.000038
|
|
f+1 : 0.000003
|
|
f-1 : 0.000009
|
|
f+2 : 0.000006
|
|
f-2 : 0.000007
|
|
f+3 : 0.000002
|
|
f-3 : 0.000001
|
|
|
|
16 H s : 0.860153 s : 0.860153
|
|
pz : 0.017514 p : 0.042950
|
|
px : 0.011556
|
|
py : 0.013879
|
|
dz2 : 0.000410 d : 0.003714
|
|
dxz : 0.000153
|
|
dyz : 0.001201
|
|
dx2y2 : 0.000615
|
|
dxy : 0.001336
|
|
f0 : 0.000003 f : 0.000029
|
|
f+1 : 0.000000
|
|
f-1 : 0.000007
|
|
f+2 : 0.000006
|
|
f-2 : 0.000002
|
|
f+3 : 0.000008
|
|
f-3 : 0.000003
|
|
|
|
17 H s : 0.858390 s : 0.858390
|
|
pz : 0.018369 p : 0.043185
|
|
px : 0.012935
|
|
py : 0.011881
|
|
dz2 : 0.000295 d : 0.003732
|
|
dxz : 0.001296
|
|
dyz : 0.000186
|
|
dx2y2 : 0.000904
|
|
dxy : 0.001052
|
|
f0 : 0.000004 f : 0.000029
|
|
f+1 : 0.000004
|
|
f-1 : 0.000001
|
|
f+2 : 0.000006
|
|
f-2 : 0.000003
|
|
f+3 : 0.000007
|
|
f-3 : 0.000004
|
|
|
|
18 H s : 0.855392 s : 0.855392
|
|
pz : 0.014322 p : 0.041694
|
|
px : 0.014194
|
|
py : 0.013178
|
|
dz2 : 0.001408 d : 0.004202
|
|
dxz : 0.000541
|
|
dyz : 0.000501
|
|
dx2y2 : 0.001275
|
|
dxy : 0.000477
|
|
f0 : 0.000005 f : 0.000038
|
|
f+1 : 0.000006
|
|
f-1 : 0.000007
|
|
f+2 : 0.000008
|
|
f-2 : 0.000002
|
|
f+3 : 0.000006
|
|
f-3 : 0.000004
|
|
|
|
19 H s : 0.841679 s : 0.841679
|
|
pz : 0.014786 p : 0.045000
|
|
px : 0.014073
|
|
py : 0.016142
|
|
dz2 : 0.001161 d : 0.004266
|
|
dxz : 0.000978
|
|
dyz : 0.001374
|
|
dx2y2 : 0.000478
|
|
dxy : 0.000274
|
|
f0 : 0.000014 f : 0.000038
|
|
f+1 : 0.000004
|
|
f-1 : 0.000008
|
|
f+2 : 0.000006
|
|
f-2 : 0.000004
|
|
f+3 : 0.000001
|
|
f-3 : 0.000000
|
|
|
|
20 H s : 0.867327 s : 0.867327
|
|
pz : 0.017256 p : 0.049569
|
|
px : 0.015887
|
|
py : 0.016425
|
|
dz2 : 0.000819 d : 0.004405
|
|
dxz : 0.001256
|
|
dyz : 0.001707
|
|
dx2y2 : 0.000343
|
|
dxy : 0.000280
|
|
f0 : 0.000008 f : 0.000035
|
|
f+1 : 0.000008
|
|
f-1 : 0.000013
|
|
f+2 : 0.000003
|
|
f-2 : 0.000003
|
|
f+3 : 0.000001
|
|
f-3 : 0.000001
|
|
|
|
21 H s : 0.867359 s : 0.867359
|
|
pz : 0.017933 p : 0.047471
|
|
px : 0.017551
|
|
py : 0.011987
|
|
dz2 : 0.000679 d : 0.003854
|
|
dxz : 0.001413
|
|
dyz : 0.001602
|
|
dx2y2 : 0.000090
|
|
dxy : 0.000070
|
|
f0 : 0.000001 f : 0.000028
|
|
f+1 : 0.000015
|
|
f-1 : 0.000011
|
|
f+2 : 0.000000
|
|
f-2 : 0.000000
|
|
f+3 : 0.000000
|
|
f-3 : 0.000000
|
|
|
|
22 H s : 0.862037 s : 0.862037
|
|
pz : 0.015010 p : 0.044546
|
|
px : 0.018561
|
|
py : 0.010974
|
|
dz2 : 0.000694 d : 0.003699
|
|
dxz : 0.001418
|
|
dyz : 0.001496
|
|
dx2y2 : 0.000063
|
|
dxy : 0.000029
|
|
f0 : 0.000002 f : 0.000029
|
|
f+1 : 0.000015
|
|
f-1 : 0.000011
|
|
f+2 : 0.000000
|
|
f-2 : 0.000000
|
|
f+3 : 0.000000
|
|
f-3 : 0.000000
|
|
|
|
23 H s : 0.851968 s : 0.851968
|
|
pz : 0.012080 p : 0.044944
|
|
px : 0.018954
|
|
py : 0.013910
|
|
dz2 : 0.000821 d : 0.003788
|
|
dxz : 0.000231
|
|
dyz : 0.000857
|
|
dx2y2 : 0.000622
|
|
dxy : 0.001257
|
|
f0 : 0.000000 f : 0.000029
|
|
f+1 : 0.000000
|
|
f-1 : 0.000009
|
|
f+2 : 0.000001
|
|
f-2 : 0.000005
|
|
f+3 : 0.000011
|
|
f-3 : 0.000002
|
|
|
|
|
|
|
|
*******************************
|
|
* LOEWDIN POPULATION ANALYSIS *
|
|
*******************************
|
|
|
|
----------------------
|
|
LOEWDIN ATOMIC CHARGES
|
|
----------------------
|
|
0 C : 0.257091
|
|
1 C : 0.084175
|
|
2 C : -0.026774
|
|
3 C : 0.136632
|
|
4 C : 0.098445
|
|
5 C : 0.098880
|
|
6 C : 0.137905
|
|
7 C : -0.028214
|
|
8 C : 0.081380
|
|
9 C : 0.251688
|
|
10 H : -0.108926
|
|
11 H : -0.108287
|
|
12 H : -0.082245
|
|
13 H : -0.044558
|
|
14 H : -0.058842
|
|
15 H : -0.055988
|
|
16 H : -0.089011
|
|
17 H : -0.088479
|
|
18 H : -0.057303
|
|
19 H : -0.056830
|
|
20 H : -0.046164
|
|
21 H : -0.076430
|
|
22 H : -0.106720
|
|
23 H : -0.111425
|
|
|
|
-------------------------------
|
|
LOEWDIN REDUCED ORBITAL CHARGES
|
|
-------------------------------
|
|
0 C s : 2.616658 s : 2.616658
|
|
pz : 0.867517 p : 2.755142
|
|
px : 0.966666
|
|
py : 0.920960
|
|
dz2 : 0.044718 d : 0.338028
|
|
dxz : 0.041623
|
|
dyz : 0.073675
|
|
dx2y2 : 0.098725
|
|
dxy : 0.079287
|
|
f0 : 0.001936 f : 0.031311
|
|
f+1 : 0.004060
|
|
f-1 : 0.003741
|
|
f+2 : 0.005035
|
|
f-2 : 0.004742
|
|
f+3 : 0.004531
|
|
f-3 : 0.007265
|
|
g0 : 0.000230 g : 0.001769
|
|
g+1 : 0.000146
|
|
g-1 : 0.000172
|
|
g+2 : 0.000102
|
|
g-2 : 0.000203
|
|
g+3 : 0.000213
|
|
g-3 : 0.000355
|
|
g+4 : 0.000235
|
|
g-4 : 0.000111
|
|
|
|
1 C s : 2.606617 s : 2.606617
|
|
pz : 0.861909 p : 2.724401
|
|
px : 0.937085
|
|
py : 0.925407
|
|
dz2 : 0.056936 d : 0.535108
|
|
dxz : 0.117835
|
|
dyz : 0.081956
|
|
dx2y2 : 0.130363
|
|
dxy : 0.148017
|
|
f0 : 0.004579 f : 0.047205
|
|
f+1 : 0.004883
|
|
f-1 : 0.004213
|
|
f+2 : 0.008395
|
|
f-2 : 0.005747
|
|
f+3 : 0.007325
|
|
f-3 : 0.012063
|
|
g0 : 0.000284 g : 0.002494
|
|
g+1 : 0.000281
|
|
g-1 : 0.000174
|
|
g+2 : 0.000111
|
|
g-2 : 0.000247
|
|
g+3 : 0.000253
|
|
g-3 : 0.000431
|
|
g+4 : 0.000411
|
|
g-4 : 0.000302
|
|
|
|
2 C s : 2.537729 s : 2.537729
|
|
pz : 0.912995 p : 2.726863
|
|
px : 0.920281
|
|
py : 0.893587
|
|
dz2 : 0.141385 d : 0.692572
|
|
dxz : 0.120816
|
|
dyz : 0.111176
|
|
dx2y2 : 0.169993
|
|
dxy : 0.149202
|
|
f0 : 0.006803 f : 0.067574
|
|
f+1 : 0.007659
|
|
f-1 : 0.009813
|
|
f+2 : 0.009656
|
|
f-2 : 0.008596
|
|
f+3 : 0.013296
|
|
f-3 : 0.011751
|
|
g0 : 0.000160 g : 0.002038
|
|
g+1 : 0.000228
|
|
g-1 : 0.000121
|
|
g+2 : 0.000186
|
|
g-2 : 0.000193
|
|
g+3 : 0.000276
|
|
g-3 : 0.000229
|
|
g+4 : 0.000320
|
|
g-4 : 0.000325
|
|
|
|
3 C s : 2.537582 s : 2.537582
|
|
pz : 0.916149 p : 2.722140
|
|
px : 0.915426
|
|
py : 0.890565
|
|
dz2 : 0.083350 d : 0.549309
|
|
dxz : 0.126269
|
|
dyz : 0.096248
|
|
dx2y2 : 0.116212
|
|
dxy : 0.127231
|
|
f0 : 0.005448 f : 0.052871
|
|
f+1 : 0.006892
|
|
f-1 : 0.006695
|
|
f+2 : 0.007175
|
|
f-2 : 0.006984
|
|
f+3 : 0.011264
|
|
f-3 : 0.008412
|
|
g0 : 0.000153 g : 0.001466
|
|
g+1 : 0.000123
|
|
g-1 : 0.000099
|
|
g+2 : 0.000215
|
|
g-2 : 0.000045
|
|
g+3 : 0.000228
|
|
g-3 : 0.000120
|
|
g+4 : 0.000266
|
|
g-4 : 0.000218
|
|
|
|
4 C s : 2.604087 s : 2.604087
|
|
pz : 0.797137 p : 2.725388
|
|
px : 0.962910
|
|
py : 0.965342
|
|
dz2 : 0.038038 d : 0.521433
|
|
dxz : 0.113562
|
|
dyz : 0.036712
|
|
dx2y2 : 0.197678
|
|
dxy : 0.135444
|
|
f0 : 0.003353 f : 0.048158
|
|
f+1 : 0.004543
|
|
f-1 : 0.002218
|
|
f+2 : 0.003755
|
|
f-2 : 0.008244
|
|
f+3 : 0.015118
|
|
f-3 : 0.010928
|
|
g0 : 0.000119 g : 0.002489
|
|
g+1 : 0.000413
|
|
g-1 : 0.000221
|
|
g+2 : 0.000284
|
|
g-2 : 0.000236
|
|
g+3 : 0.000124
|
|
g-3 : 0.000191
|
|
g+4 : 0.000409
|
|
g-4 : 0.000492
|
|
|
|
5 C s : 2.604093 s : 2.604093
|
|
pz : 0.793336 p : 2.725098
|
|
px : 0.987888
|
|
py : 0.943874
|
|
dz2 : 0.045092 d : 0.521324
|
|
dxz : 0.042013
|
|
dyz : 0.099248
|
|
dx2y2 : 0.184026
|
|
dxy : 0.150945
|
|
f0 : 0.002934 f : 0.048116
|
|
f+1 : 0.002873
|
|
f-1 : 0.004860
|
|
f+2 : 0.004816
|
|
f-2 : 0.006418
|
|
f+3 : 0.016648
|
|
f-3 : 0.009567
|
|
g0 : 0.000146 g : 0.002489
|
|
g+1 : 0.000298
|
|
g-1 : 0.000276
|
|
g+2 : 0.000369
|
|
g-2 : 0.000238
|
|
g+3 : 0.000089
|
|
g-3 : 0.000177
|
|
g+4 : 0.000275
|
|
g-4 : 0.000622
|
|
|
|
6 C s : 2.537571 s : 2.537571
|
|
pz : 0.927252 p : 2.721423
|
|
px : 0.880434
|
|
py : 0.913737
|
|
dz2 : 0.082008 d : 0.548850
|
|
dxz : 0.106141
|
|
dyz : 0.099259
|
|
dx2y2 : 0.123871
|
|
dxy : 0.137571
|
|
f0 : 0.005917 f : 0.052785
|
|
f+1 : 0.005597
|
|
f-1 : 0.005663
|
|
f+2 : 0.007139
|
|
f-2 : 0.007396
|
|
f+3 : 0.012263
|
|
f-3 : 0.008809
|
|
g0 : 0.000079 g : 0.001466
|
|
g+1 : 0.000159
|
|
g-1 : 0.000113
|
|
g+2 : 0.000149
|
|
g-2 : 0.000098
|
|
g+3 : 0.000109
|
|
g-3 : 0.000189
|
|
g+4 : 0.000302
|
|
g-4 : 0.000270
|
|
|
|
7 C s : 2.535451 s : 2.535451
|
|
pz : 0.924768 p : 2.733140
|
|
px : 0.893951
|
|
py : 0.914422
|
|
dz2 : 0.150152 d : 0.689394
|
|
dxz : 0.109878
|
|
dyz : 0.114128
|
|
dx2y2 : 0.162813
|
|
dxy : 0.152423
|
|
f0 : 0.007407 f : 0.068218
|
|
f+1 : 0.006592
|
|
f-1 : 0.010392
|
|
f+2 : 0.010424
|
|
f-2 : 0.007991
|
|
f+3 : 0.014358
|
|
f-3 : 0.011055
|
|
g0 : 0.000181 g : 0.002010
|
|
g+1 : 0.000200
|
|
g-1 : 0.000101
|
|
g+2 : 0.000209
|
|
g-2 : 0.000192
|
|
g+3 : 0.000237
|
|
g-3 : 0.000230
|
|
g+4 : 0.000335
|
|
g-4 : 0.000325
|
|
|
|
8 C s : 2.605559 s : 2.605559
|
|
pz : 0.964513 p : 2.719399
|
|
px : 0.762334
|
|
py : 0.992552
|
|
dz2 : 0.162991 d : 0.542491
|
|
dxz : 0.020976
|
|
dyz : 0.143825
|
|
dx2y2 : 0.099031
|
|
dxy : 0.115667
|
|
f0 : 0.005019 f : 0.048705
|
|
f+1 : 0.000187
|
|
f-1 : 0.017506
|
|
f+2 : 0.006230
|
|
f-2 : 0.007632
|
|
f+3 : 0.005931
|
|
f-3 : 0.006198
|
|
g0 : 0.000312 g : 0.002467
|
|
g+1 : 0.000021
|
|
g-1 : 0.000202
|
|
g+2 : 0.000501
|
|
g-2 : 0.000023
|
|
g+3 : 0.000258
|
|
g-3 : 0.000414
|
|
g+4 : 0.000257
|
|
g-4 : 0.000478
|
|
|
|
9 C s : 2.620728 s : 2.620728
|
|
pz : 0.965469 p : 2.759950
|
|
px : 0.794979
|
|
py : 0.999502
|
|
dz2 : 0.116739 d : 0.334780
|
|
dxz : 0.011214
|
|
dyz : 0.107549
|
|
dx2y2 : 0.066619
|
|
dxy : 0.032660
|
|
f0 : 0.004476 f : 0.031088
|
|
f+1 : 0.000206
|
|
f-1 : 0.010532
|
|
f+2 : 0.004940
|
|
f-2 : 0.004401
|
|
f+3 : 0.002283
|
|
f-3 : 0.004250
|
|
g0 : 0.000238 g : 0.001766
|
|
g+1 : 0.000023
|
|
g-1 : 0.000174
|
|
g+2 : 0.000326
|
|
g-2 : 0.000039
|
|
g+3 : 0.000118
|
|
g-3 : 0.000345
|
|
g+4 : 0.000214
|
|
g-4 : 0.000289
|
|
|
|
10 H s : 0.811388 s : 0.811388
|
|
pz : 0.064911 p : 0.237913
|
|
px : 0.111463
|
|
py : 0.061539
|
|
dz2 : 0.004632 d : 0.058029
|
|
dxz : 0.019177
|
|
dyz : 0.000918
|
|
dx2y2 : 0.013155
|
|
dxy : 0.020147
|
|
f0 : 0.000199 f : 0.001597
|
|
f+1 : 0.000178
|
|
f-1 : 0.000037
|
|
f+2 : 0.000316
|
|
f-2 : 0.000059
|
|
f+3 : 0.000320
|
|
f-3 : 0.000488
|
|
|
|
11 H s : 0.798035 s : 0.798035
|
|
pz : 0.085571 p : 0.249773
|
|
px : 0.080319
|
|
py : 0.083884
|
|
dz2 : 0.013995 d : 0.058880
|
|
dxz : 0.009453
|
|
dyz : 0.011957
|
|
dx2y2 : 0.013826
|
|
dxy : 0.009648
|
|
f0 : 0.000152 f : 0.001599
|
|
f+1 : 0.000153
|
|
f-1 : 0.000328
|
|
f+2 : 0.000351
|
|
f-2 : 0.000240
|
|
f+3 : 0.000154
|
|
f-3 : 0.000221
|
|
|
|
12 H s : 0.791453 s : 0.791453
|
|
pz : 0.080246 p : 0.229724
|
|
px : 0.070039
|
|
py : 0.079439
|
|
dz2 : 0.013512 d : 0.059451
|
|
dxz : 0.010111
|
|
dyz : 0.011461
|
|
dx2y2 : 0.014495
|
|
dxy : 0.009872
|
|
f0 : 0.000148 f : 0.001616
|
|
f+1 : 0.000191
|
|
f-1 : 0.000277
|
|
f+2 : 0.000356
|
|
f-2 : 0.000245
|
|
f+3 : 0.000181
|
|
f-3 : 0.000217
|
|
|
|
13 H s : 0.748755 s : 0.748755
|
|
pz : 0.107739 p : 0.229685
|
|
px : 0.063994
|
|
py : 0.057952
|
|
dz2 : 0.019308 d : 0.064428
|
|
dxz : 0.017330
|
|
dyz : 0.020505
|
|
dx2y2 : 0.003896
|
|
dxy : 0.003389
|
|
f0 : 0.000490 f : 0.001690
|
|
f+1 : 0.000356
|
|
f-1 : 0.000461
|
|
f+2 : 0.000190
|
|
f-2 : 0.000166
|
|
f+3 : 0.000010
|
|
f-3 : 0.000017
|
|
|
|
14 H s : 0.765536 s : 0.765536
|
|
pz : 0.078627 p : 0.229681
|
|
px : 0.071156
|
|
py : 0.079898
|
|
dz2 : 0.014885 d : 0.061975
|
|
dxz : 0.008907
|
|
dyz : 0.011784
|
|
dx2y2 : 0.015431
|
|
dxy : 0.010969
|
|
f0 : 0.000133 f : 0.001650
|
|
f+1 : 0.000120
|
|
f-1 : 0.000386
|
|
f+2 : 0.000303
|
|
f-2 : 0.000254
|
|
f+3 : 0.000194
|
|
f-3 : 0.000260
|
|
|
|
15 H s : 0.759054 s : 0.759054
|
|
pz : 0.098174 p : 0.233117
|
|
px : 0.077732
|
|
py : 0.057210
|
|
dz2 : 0.018462 d : 0.062183
|
|
dxz : 0.014214
|
|
dyz : 0.016873
|
|
dx2y2 : 0.006963
|
|
dxy : 0.005671
|
|
f0 : 0.000397 f : 0.001635
|
|
f+1 : 0.000311
|
|
f-1 : 0.000287
|
|
f+2 : 0.000267
|
|
f-2 : 0.000281
|
|
f+3 : 0.000053
|
|
f-3 : 0.000038
|
|
|
|
16 H s : 0.798118 s : 0.798118
|
|
pz : 0.069141 p : 0.230297
|
|
px : 0.053383
|
|
py : 0.107774
|
|
dz2 : 0.006257 d : 0.058968
|
|
dxz : 0.001704
|
|
dyz : 0.017563
|
|
dx2y2 : 0.013774
|
|
dxy : 0.019669
|
|
f0 : 0.000138 f : 0.001628
|
|
f+1 : 0.000022
|
|
f-1 : 0.000279
|
|
f+2 : 0.000297
|
|
f-2 : 0.000112
|
|
f+3 : 0.000470
|
|
f-3 : 0.000311
|
|
|
|
17 H s : 0.797666 s : 0.797666
|
|
pz : 0.067655 p : 0.230196
|
|
px : 0.102867
|
|
py : 0.059674
|
|
dz2 : 0.005446 d : 0.058989
|
|
dxz : 0.016682
|
|
dyz : 0.002696
|
|
dx2y2 : 0.016649
|
|
dxy : 0.017516
|
|
f0 : 0.000164 f : 0.001628
|
|
f+1 : 0.000211
|
|
f-1 : 0.000046
|
|
f+2 : 0.000236
|
|
f-2 : 0.000155
|
|
f+3 : 0.000472
|
|
f-3 : 0.000344
|
|
|
|
18 H s : 0.763886 s : 0.763886
|
|
pz : 0.082352 p : 0.229413
|
|
px : 0.072578
|
|
py : 0.074483
|
|
dz2 : 0.017802 d : 0.062346
|
|
dxz : 0.010078
|
|
dyz : 0.009688
|
|
dx2y2 : 0.015020
|
|
dxy : 0.009757
|
|
f0 : 0.000219 f : 0.001658
|
|
f+1 : 0.000225
|
|
f-1 : 0.000256
|
|
f+2 : 0.000324
|
|
f-2 : 0.000238
|
|
f+3 : 0.000214
|
|
f-3 : 0.000182
|
|
|
|
19 H s : 0.759607 s : 0.759607
|
|
pz : 0.106714 p : 0.233531
|
|
px : 0.063816
|
|
py : 0.063001
|
|
dz2 : 0.018598 d : 0.062061
|
|
dxz : 0.017066
|
|
dyz : 0.018297
|
|
dx2y2 : 0.005057
|
|
dxy : 0.003042
|
|
f0 : 0.000490 f : 0.001632
|
|
f+1 : 0.000331
|
|
f-1 : 0.000352
|
|
f+2 : 0.000243
|
|
f-2 : 0.000173
|
|
f+3 : 0.000031
|
|
f-3 : 0.000012
|
|
|
|
20 H s : 0.752262 s : 0.752262
|
|
pz : 0.114247 p : 0.228160
|
|
px : 0.060690
|
|
py : 0.053223
|
|
dz2 : 0.018979 d : 0.064041
|
|
dxz : 0.019225
|
|
dyz : 0.021717
|
|
dx2y2 : 0.002295
|
|
dxy : 0.001826
|
|
f0 : 0.000489 f : 0.001699
|
|
f+1 : 0.000436
|
|
f-1 : 0.000539
|
|
f+2 : 0.000120
|
|
f-2 : 0.000103
|
|
f+3 : 0.000004
|
|
f-3 : 0.000007
|
|
|
|
21 H s : 0.787106 s : 0.787106
|
|
pz : 0.118017 p : 0.228340
|
|
px : 0.059759
|
|
py : 0.050563
|
|
dz2 : 0.018027 d : 0.059372
|
|
dxz : 0.018309
|
|
dyz : 0.022625
|
|
dx2y2 : 0.000301
|
|
dxy : 0.000111
|
|
f0 : 0.000433 f : 0.001613
|
|
f+1 : 0.000529
|
|
f-1 : 0.000639
|
|
f+2 : 0.000006
|
|
f-2 : 0.000005
|
|
f+3 : 0.000000
|
|
f-3 : 0.000000
|
|
|
|
22 H s : 0.807567 s : 0.807567
|
|
pz : 0.116539 p : 0.239077
|
|
px : 0.067270
|
|
py : 0.055269
|
|
dz2 : 0.016779 d : 0.058487
|
|
dxz : 0.019323
|
|
dyz : 0.022145
|
|
dx2y2 : 0.000163
|
|
dxy : 0.000077
|
|
f0 : 0.000411 f : 0.001588
|
|
f+1 : 0.000549
|
|
f-1 : 0.000614
|
|
f+2 : 0.000006
|
|
f-2 : 0.000008
|
|
f+3 : 0.000000
|
|
f-3 : 0.000000
|
|
|
|
23 H s : 0.813414 s : 0.813414
|
|
pz : 0.072102 p : 0.238375
|
|
px : 0.070103
|
|
py : 0.096170
|
|
dz2 : 0.012237 d : 0.058038
|
|
dxz : 0.003850
|
|
dyz : 0.014834
|
|
dx2y2 : 0.011552
|
|
dxy : 0.015565
|
|
f0 : 0.000098 f : 0.001597
|
|
f+1 : 0.000000
|
|
f-1 : 0.000503
|
|
f+2 : 0.000238
|
|
f-2 : 0.000218
|
|
f+3 : 0.000348
|
|
f-3 : 0.000193
|
|
|
|
|
|
|
|
*****************************
|
|
* 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 6.2145 6.0000 -0.2145 3.9121 3.9121 -0.0000
|
|
1 C 6.1321 6.0000 -0.1321 3.9112 3.9112 -0.0000
|
|
2 C 6.0179 6.0000 -0.0179 3.7650 3.7650 0.0000
|
|
3 C 6.2063 6.0000 -0.2063 3.9230 3.9230 0.0000
|
|
4 C 6.1261 6.0000 -0.1261 3.9588 3.9588 0.0000
|
|
5 C 6.1210 6.0000 -0.1210 3.9557 3.9557 0.0000
|
|
6 C 6.1930 6.0000 -0.1930 3.8923 3.8923 -0.0000
|
|
7 C 5.9606 6.0000 0.0394 3.7893 3.7893 -0.0000
|
|
8 C 6.0933 6.0000 -0.0933 3.8634 3.8634 -0.0000
|
|
9 C 6.2556 6.0000 -0.2556 3.9196 3.9196 -0.0000
|
|
10 H 0.8931 1.0000 0.1069 1.0173 1.0173 -0.0000
|
|
11 H 0.9131 1.0000 0.0869 1.0555 1.0555 -0.0000
|
|
12 H 0.9215 1.0000 0.0785 1.0310 1.0310 0.0000
|
|
13 H 0.9063 1.0000 0.0937 1.0753 1.0753 0.0000
|
|
14 H 0.9085 1.0000 0.0915 1.0150 1.0150 0.0000
|
|
15 H 0.8816 1.0000 0.1184 1.0118 1.0118 -0.0000
|
|
16 H 0.9068 1.0000 0.0932 1.0232 1.0232 0.0000
|
|
17 H 0.9053 1.0000 0.0947 1.0211 1.0211 0.0000
|
|
18 H 0.9013 1.0000 0.0987 1.0221 1.0221 -0.0000
|
|
19 H 0.8910 1.0000 0.1090 1.0186 1.0186 -0.0000
|
|
20 H 0.9213 1.0000 0.0787 1.0799 1.0799 0.0000
|
|
21 H 0.9187 1.0000 0.0813 1.0475 1.0475 -0.0000
|
|
22 H 0.9103 1.0000 0.0897 1.0457 1.0457 0.0000
|
|
23 H 0.9007 1.0000 0.0993 1.0290 1.0290 -0.0000
|
|
|
|
Mayer bond orders larger than 0.100000
|
|
B( 0-C , 1-C ) : 1.8713 B( 0-C , 10-H ) : 0.9807 B( 0-C , 11-H ) : 0.9840
|
|
B( 1-C , 2-C ) : 0.9972 B( 1-C , 12-H ) : 0.9933 B( 2-C , 3-C ) : 0.8966
|
|
B( 2-C , 7-C ) : 0.8910 B( 2-C , 13-H ) : 0.9614 B( 3-C , 4-C ) : 1.0136
|
|
B( 3-C , 14-H ) : 0.9629 B( 3-C , 15-H ) : 0.9735 B( 4-C , 5-C ) : 1.8690
|
|
B( 4-C , 16-H ) : 0.9805 B( 5-C , 6-C ) : 1.0118 B( 5-C , 17-H ) : 0.9786
|
|
B( 6-C , 7-C ) : 0.8933 B( 6-C , 18-H ) : 0.9671 B( 6-C , 19-H ) : 0.9690
|
|
B( 7-C , 8-C ) : 0.9824 B( 7-C , 20-H ) : 0.9607 B( 8-C , 9-C ) : 1.8419
|
|
B( 8-C , 21-H ) : 0.9921 B( 9-C , 22-H ) : 0.9982 B( 9-C , 23-H ) : 0.9969
|
|
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF time: 0 days 0 hours 1 min 29 sec
|
|
|
|
Total time .... 89.541 sec
|
|
Sum of individual times .... 85.614 sec ( 95.6%)
|
|
|
|
SCF preparation .... 0.686 sec ( 0.8%)
|
|
Fock matrix formation .... 76.262 sec ( 85.2%)
|
|
Startup .... 0.323 sec ( 0.4% of F)
|
|
Split-RI-J .... 62.416 sec ( 81.8% of F)
|
|
XC integration .... 16.070 sec ( 21.1% of F)
|
|
XC Preparation .... 0.000 sec ( 0.0% of XC)
|
|
Basis function eval. .... 2.044 sec ( 12.7% of XC)
|
|
Density eval. .... 6.016 sec ( 37.4% of XC)
|
|
XC-Functional eval. .... 0.066 sec ( 0.4% of XC)
|
|
XC-Potential eval. .... 6.996 sec ( 43.5% of XC)
|
|
Diagonalization .... 0.000 sec ( 0.0%)
|
|
Density matrix formation .... 0.995 sec ( 1.1%)
|
|
Total Energy calculation .... 0.406 sec ( 0.5%)
|
|
Population analysis .... 0.297 sec ( 0.3%)
|
|
Orbital Transformation .... 0.811 sec ( 0.9%)
|
|
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
|
|
DIIS solution .... 3.199 sec ( 3.6%)
|
|
SOSCF solution .... 2.958 sec ( 3.3%)
|
|
Finished LeanSCF after 89.6 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 215.0 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA PROPERTY INTEGRAL CALCULATIONS
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_sscc.gbw
|
|
Number of atoms ... 24
|
|
Number of basis functions ... 1452
|
|
Max core memory ... 4096 MB
|
|
|
|
Dipole integrals ... YES
|
|
Quadrupole integrals ... NO
|
|
Linear momentum integrals ... NO
|
|
Angular momentum integrals ... NO
|
|
Higher moments length integrals ... NO
|
|
Higher moments velocity integrals ... NO
|
|
Kinetic energy integrals ... NO
|
|
GIAO right hand sides ... NO
|
|
GIAO dipole derivative integrals ... NO
|
|
SOC integrals ... NO
|
|
EPR diamagnetic integrals (GIAO) ... NO
|
|
EPR gauge integrals ... NO
|
|
Field gradient integrals ... NO ( 0 nuclei)
|
|
Spin-dipole/Fermi contact integrals ... YES ( 14 nuclei)
|
|
Contact density integrals ... NO ( 0 nuclei)
|
|
Nucleus-orbit integrals ... YES ( 14 nuclei)
|
|
Geometric perturbations ... NO ( 24 nuclei)
|
|
|
|
Choice of electric origin ... Center of mass
|
|
Position of electric origin ... ( -0.0578, -0.1170, -0.3485)
|
|
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 ( 5.0 sec)
|
|
Calculating integrals ... SD/FC/EFG integrals done ( 4.3 sec)
|
|
|
|
Property integrals calculated in 9.5 sec
|
|
|
|
Maximum memory used throughout the entire PROPINT-calculation: 221.4 MB
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -389.060072724056
|
|
------------------------- --------------------
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
ORCA SCF RESPONSE CALCULATION
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_sscc.gbw
|
|
Number of atoms ... 24
|
|
Number of basis functions ... 1452
|
|
Max core memory ... 4096 MB
|
|
|
|
Electric field perturbation ... NO
|
|
Quadrupolar field perturbation ... NO
|
|
Magnetic field perturbation (no GIAO) ... NO
|
|
Magnetic field perturbation (with GIAO) ... NO
|
|
Linear momentum (velocity) perturbation ... NO
|
|
Spin-orbit coupling perturbation ... NO
|
|
Choice of electric origin ... Center of mass
|
|
Position of electric origin ... -0.057800 -0.116961 -0.348539
|
|
Choice of magnetic origin ... GIAO
|
|
Position of magnetic origin ... 0.000000 0.000000 0.000000
|
|
Nuclear geometric perturbations ... NO ( 72 perturbations)
|
|
Nucleus-orbit perturbations ... YES ( 33 perturbations)
|
|
Spin-dipole/Fermi contact perturbations ... YES ( 77 perturbations)
|
|
|
|
Total number of real perturbations ... 0
|
|
Total number of imaginary perturbations ... 33
|
|
Total number of triplet perturbations ... 77
|
|
Total number of SOC perturbations ... 0
|
|
|
|
Using XC Grid ... (orca_sscc.grid_cpscf.tmp)
|
|
Recalculating density on grid ... (orca_sscc.grho_cpscf0.tmp) done
|
|
Calculating the xc-kernel ... (orca_sscc.fxc_cpscf0.tmp) done
|
|
|
|
***************************
|
|
* IMAGINARY PERTURBATIONS *
|
|
***************************
|
|
|
|
|
|
|
|
-------------------
|
|
SHARK CP-SCF DRIVER
|
|
-------------------
|
|
|
|
Dimension of the orbital basis ... 1452
|
|
Dimension of the CPSCF-problem ... 52355
|
|
Number of operators ... 1
|
|
Max. number of iterations ... 128
|
|
Convergence Tolerance ... 1.0e-04
|
|
Number of perturbations ... 33
|
|
Perturbation type ... IMAGINARY
|
|
|
|
----------------------------
|
|
POPLE LINEAR EQUATION SOLVER
|
|
----------------------------
|
|
|
|
ITERATION 0: ||err||_max = 2.9734e-17 ( 2.1 sec 33/ 33 done)
|
|
|
|
CP-SCF equations solved in 2.1 sec
|
|
Response densities calculated in 1.4 sec
|
|
|
|
*************************
|
|
* TRIPLET PERTURBATIONS *
|
|
*************************
|
|
|
|
|
|
|
|
-------------------
|
|
SHARK CP-SCF DRIVER
|
|
-------------------
|
|
|
|
Dimension of the orbital basis ... 1452
|
|
Dimension of the CPSCF-problem ... 52355
|
|
Number of operators ... 1
|
|
Max. number of iterations ... 128
|
|
Convergence Tolerance ... 1.0e-04
|
|
Number of perturbations ... 77
|
|
Perturbation type ... TRIPLET
|
|
|
|
----------------------------
|
|
POPLE LINEAR EQUATION SOLVER
|
|
----------------------------
|
|
|
|
ITERATION 0: ||err||_max = 7.0100e-01 ( 29.2 sec 0/ 77 done)
|
|
ITERATION 1: ||err||_max = 8.4011e-02 ( 29.7 sec 0/ 77 done)
|
|
ITERATION 2: ||err||_max = 2.2688e-02 ( 30.1 sec 0/ 77 done)
|
|
ITERATION 3: ||err||_max = 2.0568e-03 ( 30.1 sec 1/ 77 done)
|
|
ITERATION 4: ||err||_max = 2.6587e-04 ( 29.6 sec 67/ 77 done)
|
|
ITERATION 5: ||err||_max = 2.6865e-05 ( 4.0 sec 77/ 77 done)
|
|
|
|
CP-SCF equations solved in 152.7 sec
|
|
Response densities calculated in 0.0 sec
|
|
|
|
Maximum memory used throughout the entire SCFRESP-calculation: 2671.5 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA PROPERTY CALCULATIONS
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_sscc.gbw
|
|
Number of atoms ... 24
|
|
Number of basis functions ... 1452
|
|
Max core memory ... 4096 MB
|
|
|
|
Electric properties:
|
|
Dipole moment ... YES
|
|
Quadrupole moment ... NO
|
|
Static polarizability (Dipole/Dipole) ... NO
|
|
Static polarizability (Dipole/Quad.) ... NO
|
|
Static polarizability (Quad./Quad.) ... NO
|
|
Static polarizability (Velocity) ... NO
|
|
Static hyperpolarizability ... NO
|
|
|
|
Atomic electric properties:
|
|
Dipole moment ... NO
|
|
Quadrupole moment ... NO
|
|
Static polarizability ... NO
|
|
|
|
Choice of electric origin ... Center of mass
|
|
Position of electric origin ... -0.057800 -0.116961 -0.348539
|
|
|
|
General magnetic properties:
|
|
Magnetizability ... NO
|
|
|
|
EPR properties:
|
|
g-Tensor (aka g-matrix) ... NO
|
|
Zero-Field splitting spin-orbit ... NO
|
|
Zero-field splitting spin-spin ... NO
|
|
Hyperfine couplings ... NO ( 0 nuclei)
|
|
Quadrupole couplings ... NO ( 0 nuclei)
|
|
Contact density ... NO ( 0 nuclei)
|
|
|
|
NMR properties:
|
|
Chemical shifts ... NO ( 0 nuclei)
|
|
Spin-rotation constants ... NO ( 0 nuclei)
|
|
Spin-spin couplings ... YES ( 14 nuclei, 70 pairs)
|
|
|
|
Choice of magnetic origin ... GIAO
|
|
Position of magnetic origin ... 0.000000 0.000000 0.000000
|
|
|
|
Properties with geometric perturbations:
|
|
SCF Hessian ... NO
|
|
IR spectrum ... NO
|
|
VCD spectrum ... NO
|
|
X-ray spectroscopy properties:
|
|
SCF XES/XAS/RIXS spectra ... NO
|
|
|
|
SCF SOC stabilization energy ... NO
|
|
Diagonal Born-Oppenheimer correction ... NO
|
|
|
|
-------------
|
|
DIPOLE MOMENT
|
|
-------------
|
|
|
|
Method : SCF
|
|
Type of density : Electron Density
|
|
Multiplicity : 1
|
|
Irrep : 0
|
|
Energy : -389.0600727240564538 Eh
|
|
Basis : AO
|
|
X Y Z
|
|
Electronic contribution: -0.826548307 -1.670251934 0.354551042
|
|
Nuclear contribution : 0.751790332 1.521275087 -0.304849410
|
|
-----------------------------------------
|
|
Total Dipole Moment : -0.074757975 -0.148976848 0.049701633
|
|
-----------------------------------------
|
|
Magnitude (a.u.) : 0.173934207
|
|
Magnitude (Debye) : 0.442105619
|
|
|
|
|
|
|
|
--------------------
|
|
Rotational spectrum
|
|
--------------------
|
|
|
|
Rotational constants in cm-1: 0.058170 0.040055 0.025505
|
|
Rotational constants in MHz : 1743.894733 1200.821350 764.626892
|
|
|
|
Dipole components along the rotational axes:
|
|
x,y,z [a.u.] : -0.159514 0.015219 0.067651
|
|
x,y,z [Debye]: -0.405453 0.038684 0.171956
|
|
|
|
|
|
|
|
Dipole moment calculation done in 0.1 sec
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
NMR SPIN-SPIN COUPLING CONSTANTS
|
|
================================
|
|
|
|
Number of nuclear pairs to calculate something: 70
|
|
----
|
|
Number of nuclear pairs to calculate DSO terms: 70
|
|
Number of nuclear pairs to calculate PSO terms: 70
|
|
Number of nuclear pairs to calculate FC terms: 70
|
|
Number of nuclear pairs to calculate SD terms: 70
|
|
Number of nuclear pairs to calculate SD/FC terms: 70
|
|
-----------------------------------------------------------------------
|
|
|
|
Performing DSO num. integration ... done ( 0.5 sec)
|
|
|
|
Processing PSO nuclear pairs ... done ( 3.1 sec)
|
|
Processing SD/FC nuclear pairs ... done ( 6.3 sec)
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 10 NUCLEUS B = H 11
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8754
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
1.9170 -0.5094 2.5219
|
|
-7.8887 -6.7360 -1.6440
|
|
8.3325 0.1476 -4.3630
|
|
Paramagnetic contribution to J (Hz):
|
|
-0.1312 0.3996 -1.7350
|
|
6.8221 6.4251 0.6760
|
|
-6.7575 -0.8967 4.0994
|
|
Fermi-contact contribution to J (Hz):
|
|
2.3948 0.0000 0.0000
|
|
0.0000 2.3948 0.0000
|
|
0.0000 0.0000 2.3948
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.5213 0.9499 -0.5808
|
|
-0.6268 0.3935 -0.5922
|
|
0.6576 -0.1936 0.1445
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-1.3712 -0.9577 -0.5232
|
|
-0.9577 -0.0684 2.6269
|
|
-0.5232 2.6269 1.4397
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
3.3307 -0.1176 -0.3170
|
|
-2.6511 2.4089 1.0667
|
|
1.7093 1.6842 3.7155
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[10,11](DSO) -7.789 -4.242 2.849 iso= -3.061
|
|
J[10,11](PSO) 7.852 3.648 -1.107 iso= 3.464
|
|
J[10,11](FC) 2.395 2.395 2.395 iso= 2.395
|
|
J[10,11](SD) 0.721 -0.052 0.390 iso= 0.353
|
|
J[10,11](SD/FC) -2.221 2.710 -0.489 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[10,11](Total) 0.958 4.459 4.038 iso= 3.152
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 10 NUCLEUS B = H 12
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4295
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-2.1054 -0.6263 0.2870
|
|
5.0365 1.4513 -1.0348
|
|
-4.2229 -2.4566 -0.4433
|
|
Paramagnetic contribution to J (Hz):
|
|
1.3509 1.4890 -1.0283
|
|
-4.5988 -1.1815 0.5359
|
|
3.8061 2.0655 0.1532
|
|
Fermi-contact contribution to J (Hz):
|
|
11.8842 0.0000 0.0000
|
|
0.0000 11.8842 0.0000
|
|
0.0000 0.0000 11.8842
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0366 -0.2566 0.2460
|
|
0.4205 0.0404 -0.0785
|
|
-0.2893 -0.2357 -0.0575
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.1021 -0.1876 0.1568
|
|
-0.1876 -0.1244 0.1477
|
|
0.1568 0.1477 0.0223
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
11.2683 0.4186 -0.3385
|
|
0.6708 12.0701 -0.4297
|
|
-0.5494 -0.4790 11.5590
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[10,12](DSO) -3.627 -1.372 3.901 iso= -0.366
|
|
J[10,12](PSO) 2.404 0.874 -2.955 iso= 0.108
|
|
J[10,12](FC) 11.884 11.884 11.884 iso= 11.884
|
|
J[10,12](SD) 0.002 -0.178 0.196 iso= 0.007
|
|
J[10,12](SD/FC) 0.240 0.107 -0.346 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[10,12](Total) 10.902 11.316 12.679 iso= 11.632
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 10 NUCLEUS B = H 13
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1922
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-0.0350 0.9335 -0.2844
|
|
1.3451 -2.0757 -0.0831
|
|
-2.5935 -1.0212 -2.0423
|
|
Paramagnetic contribution to J (Hz):
|
|
0.1363 -0.8623 0.2229
|
|
-1.2220 2.0331 0.0441
|
|
2.5039 0.9739 1.9629
|
|
Fermi-contact contribution to J (Hz):
|
|
-1.5192 0.0000 0.0000
|
|
0.0000 -1.5192 0.0000
|
|
0.0000 0.0000 -1.5192
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0455 0.0069 -0.0101
|
|
-0.0362 0.0166 -0.0065
|
|
0.0176 -0.0168 -0.0145
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.4452 -0.1414 -0.0053
|
|
-0.1414 0.2914 -0.2492
|
|
-0.0053 -0.2492 0.1538
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-1.8176 -0.0634 -0.0769
|
|
-0.0545 -1.2537 -0.2947
|
|
-0.0773 -0.3132 -1.4592
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[10,13](DSO) -1.558 -1.640 -0.955 iso= -1.384
|
|
J[10,13](PSO) 1.542 1.579 1.011 iso= 1.377
|
|
J[10,13](FC) -1.519 -1.519 -1.519 iso= -1.519
|
|
J[10,13](SD) 0.017 0.002 0.028 iso= 0.016
|
|
J[10,13](SD/FC) 0.482 -0.050 -0.432 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[10,13](Total) -1.036 -1.628 -1.867 iso= -1.510
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 10 NUCLEUS B = H 14
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6172
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-0.9269 -0.0179 -0.0311
|
|
2.4266 0.0894 -0.0220
|
|
-0.5022 -0.4005 -1.2540
|
|
Paramagnetic contribution to J (Hz):
|
|
0.9428 0.1154 0.0491
|
|
-2.3250 -0.0283 0.0129
|
|
0.4958 0.3851 1.1917
|
|
Fermi-contact contribution to J (Hz):
|
|
0.0635 0.0000 0.0000
|
|
0.0000 0.0635 0.0000
|
|
0.0000 0.0000 0.0635
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0220 0.0005 0.0081
|
|
0.0011 -0.0514 -0.0151
|
|
0.0006 0.0337 0.0038
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.0007 -0.0042 -0.0081
|
|
-0.0042 -0.0089 -0.0106
|
|
-0.0081 -0.0106 0.0096
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.0567 0.0938 0.0180
|
|
0.0986 0.0643 -0.0348
|
|
-0.0140 0.0077 0.0145
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[10,14](DSO) -1.543 -1.370 0.821 iso= -0.697
|
|
J[10,14](PSO) 1.492 1.298 -0.684 iso= 0.702
|
|
J[10,14](FC) 0.063 0.063 0.063 iso= 0.063
|
|
J[10,14](SD) -0.019 -0.014 -0.037 iso= -0.023
|
|
J[10,14](SD/FC) 0.005 0.001 -0.006 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[10,14](Total) -0.000 -0.021 0.157 iso= 0.045
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 10 NUCLEUS B = H 15
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1217
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-0.4230 -0.0286 0.0166
|
|
1.9947 -0.1478 0.1665
|
|
1.7865 1.1112 -0.6731
|
|
Paramagnetic contribution to J (Hz):
|
|
0.4596 0.1146 0.0211
|
|
-1.8527 0.1992 -0.1063
|
|
-1.7256 -1.0692 0.5809
|
|
Fermi-contact contribution to J (Hz):
|
|
0.2749 0.0000 0.0000
|
|
0.0000 0.2749 0.0000
|
|
0.0000 0.0000 0.2749
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0205 0.0042 0.0075
|
|
0.0036 0.0588 -0.0102
|
|
-0.0048 -0.0383 0.0261
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0411 -0.0060 0.0363
|
|
-0.0060 -0.0993 0.0370
|
|
0.0363 0.0370 0.0583
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.3321 0.0843 0.0814
|
|
0.1397 0.2858 0.0870
|
|
0.0922 0.0408 0.2670
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[10,15](DSO) -1.316 -1.160 1.232 iso= -0.415
|
|
J[10,15](PSO) 1.245 1.073 -1.078 iso= 0.413
|
|
J[10,15](FC) 0.275 0.275 0.275 iso= 0.275
|
|
J[10,15](SD) 0.006 0.055 0.003 iso= 0.021
|
|
J[10,15](SD/FC) -0.017 -0.029 0.046 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[10,15](Total) 0.194 0.213 0.477 iso= 0.295
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 10 NUCLEUS B = H 20
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0783
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
0.5551 0.4473 0.2335
|
|
-0.0398 -1.7474 0.0549
|
|
2.6393 0.5080 -1.1409
|
|
Paramagnetic contribution to J (Hz):
|
|
-0.4054 -0.4029 -0.1928
|
|
0.0674 1.6342 -0.0314
|
|
-2.5389 -0.4749 1.0428
|
|
Fermi-contact contribution to J (Hz):
|
|
0.0081 0.0000 0.0000
|
|
0.0000 0.0081 0.0000
|
|
0.0000 0.0000 0.0081
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0297 -0.0196 0.0030
|
|
0.0192 -0.0151 0.0211
|
|
-0.0306 0.0084 -0.0100
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.1796 -0.0706 -0.0680
|
|
-0.0706 0.1070 -0.0009
|
|
-0.0680 -0.0009 0.0726
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.0516 -0.0458 -0.0242
|
|
-0.0239 -0.0132 0.0437
|
|
0.0017 0.0406 -0.0274
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[10,20](DSO) -1.034 -0.489 -0.811 iso= -0.778
|
|
J[10,20](PSO) 1.014 0.428 0.830 iso= 0.757
|
|
J[10,20](FC) 0.008 0.008 0.008 iso= 0.008
|
|
J[10,20](SD) -0.015 -0.018 -0.022 iso= -0.018
|
|
J[10,20](SD/FC) 0.040 0.034 -0.074 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[10,20](Total) 0.013 -0.036 -0.069 iso= -0.031
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 10 NUCLEUS B = H 21
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3789
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
0.5664 0.2595 -0.0533
|
|
-0.9737 -1.5258 0.0728
|
|
-2.2004 0.0942 -1.0092
|
|
Paramagnetic contribution to J (Hz):
|
|
-0.4474 -0.2849 -0.0011
|
|
0.9295 1.4371 -0.0574
|
|
2.1212 -0.0704 0.9635
|
|
Fermi-contact contribution to J (Hz):
|
|
0.0143 0.0000 0.0000
|
|
0.0000 0.0143 0.0000
|
|
0.0000 0.0000 0.0143
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0120 -0.0080 0.0173
|
|
0.0179 -0.0186 -0.0133
|
|
-0.0233 0.0144 0.0149
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.0637 0.0264 0.0442
|
|
0.0264 0.0427 -0.0288
|
|
0.0442 -0.0288 0.0210
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.0576 -0.0071 0.0071
|
|
0.0002 -0.0502 -0.0267
|
|
-0.0583 0.0094 0.0046
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[10,21](DSO) -1.042 -1.602 0.676 iso= -0.656
|
|
J[10,21](PSO) 0.979 1.523 -0.548 iso= 0.651
|
|
J[10,21](FC) 0.014 0.014 0.014 iso= 0.014
|
|
J[10,21](SD) 0.007 -0.009 -0.014 iso= -0.005
|
|
J[10,21](SD/FC) 0.045 0.028 -0.073 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[10,21](Total) 0.003 -0.046 0.055 iso= 0.004
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 10 NUCLEUS B = H 22
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7965
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
0.2248 0.0539 0.1627
|
|
-1.2861 -1.0920 -0.1025
|
|
1.5456 -0.3176 -0.7675
|
|
Paramagnetic contribution to J (Hz):
|
|
-0.1571 -0.1094 -0.1185
|
|
1.2071 1.0636 0.0858
|
|
-1.4918 0.2970 0.7247
|
|
Fermi-contact contribution to J (Hz):
|
|
0.0197 0.0000 0.0000
|
|
0.0000 0.0197 0.0000
|
|
0.0000 0.0000 0.0197
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0067 -0.0000 -0.0064
|
|
-0.0047 0.0030 0.0062
|
|
0.0034 0.0032 -0.0044
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.0221 0.0751 -0.0139
|
|
0.0751 -0.0080 0.0182
|
|
-0.0139 0.0182 0.0301
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.0587 0.0196 0.0238
|
|
-0.0086 -0.0137 0.0077
|
|
0.0432 0.0008 0.0026
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[10,22](DSO) -1.171 -0.668 0.204 iso= -0.545
|
|
J[10,22](PSO) 1.111 0.677 -0.157 iso= 0.544
|
|
J[10,22](FC) 0.020 0.020 0.020 iso= 0.020
|
|
J[10,22](SD) -0.002 0.001 -0.007 iso= -0.003
|
|
J[10,22](SD/FC) 0.031 -0.042 0.011 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[10,22](Total) -0.011 -0.012 0.070 iso= 0.016
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 11 NUCLEUS B = H 12
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1079
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-5.5349 -1.9337 1.4117
|
|
-0.9859 -1.2220 -3.2805
|
|
0.6629 -3.5123 -1.9159
|
|
Paramagnetic contribution to J (Hz):
|
|
4.8200 2.1190 -1.6643
|
|
1.3469 1.1718 3.1681
|
|
-1.0233 3.3518 1.6608
|
|
Fermi-contact contribution to J (Hz):
|
|
18.9908 0.0000 0.0000
|
|
0.0000 18.9908 0.0000
|
|
0.0000 0.0000 18.9908
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.4225 0.1557 -0.0101
|
|
0.1000 0.1559 -0.1366
|
|
0.0500 -0.1510 0.0626
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.2585 -0.9500 0.6233
|
|
-0.9500 -0.1589 0.2402
|
|
0.6233 0.2402 0.4173
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
18.4399 -0.6090 0.3606
|
|
-0.4890 18.9377 -0.0089
|
|
0.3129 -0.0714 19.2156
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[11,12](DSO) -5.161 -4.885 1.374 iso= -2.891
|
|
J[11,12](PSO) 5.002 4.586 -1.935 iso= 2.551
|
|
J[11,12](FC) 18.991 18.991 18.991 iso= 18.991
|
|
J[11,12](SD) 0.470 -0.058 0.229 iso= 0.214
|
|
J[11,12](SD/FC) -1.275 0.439 0.836 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[11,12](Total) 18.027 19.072 19.494 iso= 18.864
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 11 NUCLEUS B = H 13
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7184
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-2.2790 1.8048 -1.5349
|
|
0.6614 -1.1490 -1.1959
|
|
-1.6838 -2.6583 -0.1821
|
|
Paramagnetic contribution to J (Hz):
|
|
2.2126 -1.6733 1.4257
|
|
-0.4931 1.1833 1.0334
|
|
1.5303 2.5065 0.1747
|
|
Fermi-contact contribution to J (Hz):
|
|
-1.9298 0.0000 0.0000
|
|
0.0000 -1.9298 0.0000
|
|
0.0000 0.0000 -1.9298
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0634 0.0041 0.0320
|
|
-0.0450 -0.0202 0.0422
|
|
-0.0111 0.0104 -0.0226
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.1355 0.1995 -0.1909
|
|
0.1995 -0.1568 0.0889
|
|
-0.1909 0.0889 0.0214
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-1.9242 0.3350 -0.2681
|
|
0.3227 -2.0726 -0.0315
|
|
-0.3555 -0.0525 -1.9383
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[11,13](DSO) 1.522 -2.639 -2.493 iso= -1.203
|
|
J[11,13](PSO) -1.280 2.496 2.354 iso= 1.190
|
|
J[11,13](FC) -1.930 -1.930 -1.930 iso= -1.930
|
|
J[11,13](SD) -0.076 0.001 -0.031 iso= -0.035
|
|
J[11,13](SD/FC) 0.276 0.031 -0.307 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[11,13](Total) -1.488 -2.041 -2.406 iso= -1.978
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 11 NUCLEUS B = H 14
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5264
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-2.3722 -0.1668 -0.2296
|
|
0.6985 0.8122 -1.3871
|
|
-0.2951 -0.8044 -1.5158
|
|
Paramagnetic contribution to J (Hz):
|
|
2.3060 0.2252 0.2229
|
|
-0.6409 -0.6856 1.3352
|
|
0.2868 0.7448 1.4589
|
|
Fermi-contact contribution to J (Hz):
|
|
0.0674 0.0000 0.0000
|
|
0.0000 0.0674 0.0000
|
|
0.0000 0.0000 0.0674
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0119 -0.0612 -0.0079
|
|
0.0120 -0.0111 -0.0006
|
|
0.0010 -0.0147 -0.0144
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.0780 -0.1391 0.0013
|
|
-0.1391 0.0205 -0.0534
|
|
0.0013 -0.0534 0.0575
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.0648 -0.1419 -0.0133
|
|
-0.0694 0.2035 -0.1059
|
|
-0.0060 -0.1277 0.0536
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[11,14](DSO) -1.915 -2.324 1.163 iso= -1.025
|
|
J[11,14](PSO) 1.836 2.277 -1.033 iso= 1.026
|
|
J[11,14](FC) 0.067 0.067 0.067 iso= 0.067
|
|
J[11,14](SD) 0.002 -0.013 -0.003 iso= -0.005
|
|
J[11,14](SD/FC) 0.026 -0.107 0.081 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[11,14](Total) 0.016 -0.099 0.275 iso= 0.064
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 11 NUCLEUS B = H 15
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6119
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-0.7902 -0.1688 -0.3651
|
|
0.2988 2.1656 -1.1837
|
|
0.6825 2.0011 -0.5028
|
|
Paramagnetic contribution to J (Hz):
|
|
0.6975 0.2619 0.3573
|
|
-0.1762 -1.9414 1.2210
|
|
-0.6499 -1.9739 0.3533
|
|
Fermi-contact contribution to J (Hz):
|
|
0.1156 0.0000 0.0000
|
|
0.0000 0.1156 0.0000
|
|
0.0000 0.0000 0.1156
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0132 0.0609 -0.0167
|
|
0.0169 0.0143 -0.0073
|
|
-0.0084 0.0352 0.0227
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.1125 -0.0729 -0.0082
|
|
-0.0729 0.1185 0.0653
|
|
-0.0082 0.0653 -0.0060
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.0765 0.0812 -0.0326
|
|
0.0666 0.4726 0.0953
|
|
0.0160 0.1277 -0.0172
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[11,15](DSO) -0.763 -0.571 2.207 iso= 0.291
|
|
J[11,15](PSO) 0.626 0.445 -1.962 iso= -0.297
|
|
J[11,15](FC) 0.116 0.116 0.116 iso= 0.116
|
|
J[11,15](SD) 0.033 -0.010 0.027 iso= 0.017
|
|
J[11,15](SD/FC) -0.044 -0.073 0.116 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[11,15](Total) -0.032 -0.093 0.504 iso= 0.126
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 11 NUCLEUS B = H 18
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6905
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
0.9974 1.1641 -0.8537
|
|
-0.3906 -1.0340 -0.0353
|
|
0.8806 0.3736 -0.8259
|
|
Paramagnetic contribution to J (Hz):
|
|
-0.8796 -1.1209 0.8560
|
|
0.4437 0.9671 0.0482
|
|
-0.8947 -0.3694 0.7574
|
|
Fermi-contact contribution to J (Hz):
|
|
0.0467 0.0000 0.0000
|
|
0.0000 0.0467 0.0000
|
|
0.0000 0.0000 0.0467
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0135 0.0045 -0.0046
|
|
0.0029 0.0034 -0.0064
|
|
0.0010 -0.0041 0.0097
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0372 -0.0158 0.0195
|
|
-0.0158 -0.0332 0.0170
|
|
0.0195 0.0170 -0.0040
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.2151 0.0319 0.0172
|
|
0.0402 -0.0501 0.0235
|
|
0.0064 0.0171 -0.0161
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[11,18](DSO) -0.749 -1.160 1.046 iso= -0.287
|
|
J[11,18](PSO) 0.687 1.081 -0.923 iso= 0.282
|
|
J[11,18](FC) 0.047 0.047 0.047 iso= 0.047
|
|
J[11,18](SD) 0.005 0.008 0.014 iso= 0.009
|
|
J[11,18](SD/FC) 0.001 -0.038 0.037 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[11,18](Total) -0.009 -0.062 0.220 iso= 0.050
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 11 NUCLEUS B = H 19
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8700
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
0.1214 1.2289 -1.0695
|
|
0.1196 -1.4157 -0.1730
|
|
-1.2387 -0.6209 -0.7959
|
|
Paramagnetic contribution to J (Hz):
|
|
-0.0315 -1.1716 1.0176
|
|
-0.0557 1.3555 0.1498
|
|
1.1864 0.6047 0.7549
|
|
Fermi-contact contribution to J (Hz):
|
|
0.0273 0.0000 0.0000
|
|
0.0000 0.0273 0.0000
|
|
0.0000 0.0000 0.0273
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0045 0.0042 -0.0060
|
|
-0.0054 0.0027 0.0005
|
|
0.0126 -0.0020 -0.0003
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.0441 -0.0201 -0.0615
|
|
-0.0201 -0.0089 -0.0169
|
|
-0.0615 -0.0169 0.0530
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.0687 0.0414 -0.1194
|
|
0.0384 -0.0391 -0.0396
|
|
-0.1012 -0.0352 0.0391
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[11,19](DSO) -1.675 -1.442 1.026 iso= -0.697
|
|
J[11,19](PSO) 1.595 1.417 -0.933 iso= 0.693
|
|
J[11,19](FC) 0.027 0.027 0.027 iso= 0.027
|
|
J[11,19](SD) 0.002 0.001 -0.005 iso= -0.001
|
|
J[11,19](SD/FC) -0.002 -0.061 0.062 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[11,19](Total) -0.052 -0.057 0.177 iso= 0.023
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 11 NUCLEUS B = H 20
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4857
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
2.6484 1.9689 -1.2099
|
|
0.4159 2.6562 -0.1657
|
|
3.1020 2.1424 1.9538
|
|
Paramagnetic contribution to J (Hz):
|
|
-2.1049 -1.5634 1.3625
|
|
-0.0263 -2.8838 0.2449
|
|
-2.8735 -2.0463 -2.3093
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.0906 0.0000 0.0000
|
|
0.0000 -0.0906 0.0000
|
|
0.0000 0.0000 -0.0906
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0284 0.0220 0.1072
|
|
0.0755 0.0045 0.0444
|
|
-0.0402 -0.0310 -0.0018
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.2348 0.4321 0.3013
|
|
0.4321 0.0129 0.2057
|
|
0.3013 0.2057 -0.2477
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.7161 0.8596 0.5611
|
|
0.8972 -0.3008 0.3294
|
|
0.4897 0.2708 -0.6957
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[11,20](DSO) 1.649 1.320 4.289 iso= 2.419
|
|
J[11,20](PSO) -2.039 -1.677 -3.582 iso= -2.433
|
|
J[11,20](FC) -0.091 -0.091 -0.091 iso= -0.091
|
|
J[11,20](SD) -0.029 -0.017 0.077 iso= 0.010
|
|
J[11,20](SD/FC) -0.294 -0.390 0.685 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[11,20](Total) -0.804 -0.855 1.379 iso= -0.093
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 11 NUCLEUS B = H 21
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.3364
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-0.4788 0.9894 -1.3810
|
|
-0.3594 -1.4717 0.6137
|
|
-2.7858 -0.4384 1.6981
|
|
Paramagnetic contribution to J (Hz):
|
|
0.5985 -1.0113 1.1822
|
|
0.3169 1.2682 -0.5898
|
|
2.5363 0.4813 -1.6481
|
|
Fermi-contact contribution to J (Hz):
|
|
0.1705 0.0000 0.0000
|
|
0.0000 0.1705 0.0000
|
|
0.0000 0.0000 0.1705
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0304 0.0588 0.0546
|
|
-0.0036 -0.0377 -0.0071
|
|
-0.0253 -0.0210 -0.0042
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.2698 0.0129 0.0013
|
|
0.0129 0.0723 -0.0134
|
|
0.0013 -0.0134 0.1975
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.0508 0.0498 -0.1430
|
|
-0.0331 0.0016 0.0035
|
|
-0.2736 0.0085 0.4139
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[11,21](DSO) -1.319 -1.893 2.960 iso= -0.084
|
|
J[11,21](PSO) 1.164 1.743 -2.688 iso= 0.073
|
|
J[11,21](FC) 0.170 0.170 0.170 iso= 0.170
|
|
J[11,21](SD) 0.019 -0.024 -0.007 iso= -0.004
|
|
J[11,21](SD/FC) -0.042 -0.020 0.063 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[11,21](Total) -0.008 -0.024 0.498 iso= 0.155
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 11 NUCLEUS B = H 22
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.9762
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
1.9468 0.3957 -0.6551
|
|
-1.0276 1.0781 0.7040
|
|
2.3674 -0.7524 1.1335
|
|
Paramagnetic contribution to J (Hz):
|
|
-1.6964 -0.6615 0.7731
|
|
0.7195 -1.1226 -0.7529
|
|
-2.2521 0.7034 -1.3346
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.0572 0.0000 0.0000
|
|
0.0000 -0.0572 0.0000
|
|
0.0000 0.0000 -0.0572
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0391 -0.0662 0.0017
|
|
-0.0050 0.0554 -0.0418
|
|
-0.0162 0.0137 0.0404
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.1821 -0.1079 0.1512
|
|
-0.1079 -0.0868 -0.0991
|
|
0.1512 -0.0991 -0.0953
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.4144 -0.4400 0.2708
|
|
-0.4210 -0.1331 -0.1899
|
|
0.2503 -0.1345 -0.3131
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[11,22](DSO) 0.777 0.990 2.391 iso= 1.386
|
|
J[11,22](PSO) -1.009 -1.186 -1.958 iso= -1.385
|
|
J[11,22](FC) -0.057 -0.057 -0.057 iso= -0.057
|
|
J[11,22](SD) 0.028 0.037 0.070 iso= 0.045
|
|
J[11,22](SD/FC) -0.101 -0.189 0.290 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[11,22](Total) -0.362 -0.405 0.735 iso= -0.011
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 11 NUCLEUS B = H 23
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6276
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-0.1644 0.2536 -0.6538
|
|
-2.1609 0.1754 1.3171
|
|
-0.7736 0.4728 0.0510
|
|
Paramagnetic contribution to J (Hz):
|
|
0.2284 -0.4211 0.6053
|
|
1.9635 -0.1434 -1.2371
|
|
0.7112 -0.4074 -0.1621
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.0602 0.0000 0.0000
|
|
0.0000 -0.0602 0.0000
|
|
0.0000 0.0000 -0.0602
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0034 -0.0248 0.0603
|
|
0.0079 -0.0260 -0.0435
|
|
-0.0249 0.0276 -0.0216
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.1294 0.0381 -0.0870
|
|
0.0381 0.0352 0.0507
|
|
-0.0870 0.0507 0.0942
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.1222 -0.1543 -0.0753
|
|
-0.1514 -0.0189 0.0872
|
|
-0.1744 0.1437 -0.0987
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[11,23](DSO) 0.656 -0.298 -0.296 iso= 0.021
|
|
J[11,23](PSO) -0.698 0.255 0.366 iso= -0.026
|
|
J[11,23](FC) -0.060 -0.060 -0.060 iso= -0.060
|
|
J[11,23](SD) -0.030 -0.027 0.013 iso= -0.015
|
|
J[11,23](SD/FC) 0.131 0.038 -0.169 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[11,23](Total) -0.002 -0.092 -0.146 iso= -0.080
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 12 NUCLEUS B = H 13
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4496
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
4.2569 -2.2043 2.1514
|
|
0.6679 -1.2763 0.4131
|
|
-4.6112 1.0180 -2.1420
|
|
Paramagnetic contribution to J (Hz):
|
|
-3.3311 2.1646 -2.2346
|
|
-0.7249 0.8569 -0.3828
|
|
4.4835 -1.0579 1.7166
|
|
Fermi-contact contribution to J (Hz):
|
|
5.1368 0.0000 0.0000
|
|
0.0000 5.1368 0.0000
|
|
0.0000 0.0000 5.1368
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.2493 -0.0200 0.0230
|
|
0.0552 0.0413 -0.1516
|
|
-0.0568 -0.0211 0.1717
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.1572 -0.6142 0.0115
|
|
-0.6142 0.1199 0.1575
|
|
0.0115 0.1575 -0.2771
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
6.4691 -0.6739 -0.0487
|
|
-0.6159 4.8787 0.0363
|
|
-0.1730 0.0964 4.6060
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[12,13](DSO) -2.337 -1.073 4.248 iso= 0.280
|
|
J[12,13](PSO) 1.937 0.743 -3.438 iso= -0.253
|
|
J[12,13](FC) 5.137 5.137 5.137 iso= 5.137
|
|
J[12,13](SD) 0.217 0.032 0.213 iso= 0.154
|
|
J[12,13](SD/FC) -0.366 -0.179 0.545 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[12,13](Total) 4.588 4.660 6.705 iso= 5.318
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 12 NUCLEUS B = H 14
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6361
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
1.3639 -0.7283 0.3973
|
|
3.9605 1.4552 2.8965
|
|
-0.4610 -0.6154 1.1108
|
|
Paramagnetic contribution to J (Hz):
|
|
-1.3216 1.1580 -0.1771
|
|
-3.4977 -1.3243 -2.6432
|
|
0.6591 0.8432 -1.3235
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.1591 0.0000 0.0000
|
|
0.0000 -0.1591 0.0000
|
|
0.0000 0.0000 -0.1591
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0293 0.1112 0.0494
|
|
-0.0530 0.0664 -0.0408
|
|
0.0487 0.0292 0.0240
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0429 0.3058 0.0418
|
|
0.3058 0.0003 0.2086
|
|
0.0418 0.2086 -0.0432
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.0447 0.8468 0.3114
|
|
0.7156 0.0385 0.4211
|
|
0.2886 0.4655 -0.3912
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[12,14](DSO) 1.199 -0.282 3.013 iso= 1.310
|
|
J[12,14](PSO) -1.527 0.027 -2.469 iso= -1.323
|
|
J[12,14](FC) -0.159 -0.159 -0.159 iso= -0.159
|
|
J[12,14](SD) -0.017 0.052 0.085 iso= 0.040
|
|
J[12,14](SD/FC) -0.058 -0.252 0.311 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[12,14](Total) -0.562 -0.615 0.779 iso= -0.132
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 12 NUCLEUS B = H 15
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0680
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.2223 -0.9156 0.1429
|
|
1.4815 -1.7623 1.5369
|
|
3.2943 -0.0848 2.4363
|
|
Paramagnetic contribution to J (Hz):
|
|
1.1720 1.0339 0.1482
|
|
-1.3389 1.6444 -1.3316
|
|
-2.9901 0.2565 -2.2792
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.1927 0.0000 0.0000
|
|
0.0000 -0.1927 0.0000
|
|
0.0000 0.0000 -0.1927
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0107 -0.0544 0.0257
|
|
-0.0074 -0.0033 0.0288
|
|
0.0273 -0.0240 0.0102
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.0973 -0.1037 -0.0354
|
|
-0.1037 -0.0951 -0.1700
|
|
-0.0354 -0.1700 0.1924
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.3509 -0.0399 0.2813
|
|
0.0315 -0.4091 0.0641
|
|
0.2962 -0.0223 0.1670
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[12,15](DSO) 2.917 -1.565 -1.901 iso= -0.183
|
|
J[12,15](PSO) -2.501 1.359 1.679 iso= 0.179
|
|
J[12,15](FC) -0.193 -0.193 -0.193 iso= -0.193
|
|
J[12,15](SD) 0.014 0.019 -0.037 iso= -0.001
|
|
J[12,15](SD/FC) -0.042 0.073 -0.031 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[12,15](Total) 0.196 -0.307 -0.482 iso= -0.198
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 12 NUCLEUS B = H 16
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9737
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-0.3265 -0.0851 0.7594
|
|
1.8763 -1.1394 1.1721
|
|
0.7044 0.0255 -0.7985
|
|
Paramagnetic contribution to J (Hz):
|
|
0.3755 0.1578 -0.7079
|
|
-1.8019 1.1379 -1.1372
|
|
-0.6403 0.0144 0.7805
|
|
Fermi-contact contribution to J (Hz):
|
|
0.0350 0.0000 0.0000
|
|
0.0000 0.0350 0.0000
|
|
0.0000 0.0000 0.0350
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0034 -0.0091 0.0003
|
|
0.0119 0.0016 -0.0016
|
|
0.0035 -0.0115 0.0043
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.0589 -0.0367 -0.0310
|
|
-0.0367 0.0028 -0.0034
|
|
-0.0310 -0.0034 0.0561
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.0284 0.0269 0.0209
|
|
0.0496 0.0379 0.0299
|
|
0.0366 0.0250 0.0774
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[12,16](DSO) -1.677 -1.255 0.668 iso= -0.755
|
|
J[12,16](PSO) 1.624 1.227 -0.557 iso= 0.765
|
|
J[12,16](FC) 0.035 0.035 0.035 iso= 0.035
|
|
J[12,16](SD) 0.000 0.007 0.002 iso= 0.003
|
|
J[12,16](SD/FC) 0.015 0.020 -0.035 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[12,16](Total) -0.003 0.035 0.113 iso= 0.048
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 12 NUCLEUS B = H 19
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9782
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
0.7581 -0.9364 1.1185
|
|
-0.4687 -1.4244 -0.2014
|
|
-1.0247 0.1839 -1.6306
|
|
Paramagnetic contribution to J (Hz):
|
|
-0.6463 0.8942 -1.1083
|
|
0.4455 1.3739 0.1973
|
|
1.0481 -0.1934 1.5680
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.0189 0.0000 0.0000
|
|
0.0000 -0.0189 0.0000
|
|
0.0000 0.0000 -0.0189
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0004 -0.0069 0.0070
|
|
0.0128 -0.0004 0.0022
|
|
-0.0041 0.0053 0.0029
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.0694 -0.0321 -0.0019
|
|
-0.0321 0.0652 -0.0051
|
|
-0.0019 -0.0051 0.0043
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.0231 -0.0811 0.0153
|
|
-0.0425 -0.0046 -0.0071
|
|
0.0174 -0.0093 -0.0743
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[12,19](DSO) -0.063 -1.489 -0.745 iso= -0.766
|
|
J[12,19](PSO) 0.131 1.429 0.736 iso= 0.765
|
|
J[12,19](FC) -0.019 -0.019 -0.019 iso= -0.019
|
|
J[12,19](SD) 0.003 0.003 -0.003 iso= 0.001
|
|
J[12,19](SD/FC) -0.072 0.002 0.070 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[12,19](Total) -0.020 -0.075 0.039 iso= -0.019
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 12 NUCLEUS B = H 20
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9405
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.6037 -1.0639 1.1732
|
|
-1.1247 -2.2946 -0.7875
|
|
2.8678 -1.5977 -0.2678
|
|
Paramagnetic contribution to J (Hz):
|
|
1.6054 0.9450 -1.0132
|
|
1.0608 2.2038 0.7499
|
|
-2.7427 1.5261 0.2449
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.5749 0.0000 0.0000
|
|
0.0000 -0.5749 0.0000
|
|
0.0000 0.0000 -0.5749
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0472 -0.0107 -0.0315
|
|
-0.0049 -0.0069 0.0156
|
|
-0.0086 0.0198 -0.0135
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.0958 0.0891 -0.1055
|
|
0.0891 0.1931 0.1082
|
|
-0.1055 0.1082 -0.0973
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.7162 -0.0405 0.0230
|
|
0.0203 -0.4796 0.0862
|
|
0.0110 0.0564 -0.7086
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[12,20](DSO) -2.711 1.061 -2.517 iso= -1.389
|
|
J[12,20](PSO) 2.602 -0.912 2.364 iso= 1.351
|
|
J[12,20](FC) -0.575 -0.575 -0.575 iso= -0.575
|
|
J[12,20](SD) 0.003 -0.055 -0.015 iso= -0.023
|
|
J[12,20](SD/FC) 0.222 -0.222 -0.001 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[12,20](Total) -0.459 -0.702 -0.743 iso= -0.635
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 12 NUCLEUS B = H 21
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9659
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
0.1864 -1.1592 0.8638
|
|
-1.6205 0.1172 -0.9309
|
|
-1.6141 1.2939 -1.4609
|
|
Paramagnetic contribution to J (Hz):
|
|
-0.1437 0.9911 -0.8657
|
|
1.4786 -0.1023 0.9178
|
|
1.5809 -1.2816 1.3752
|
|
Fermi-contact contribution to J (Hz):
|
|
0.0683 0.0000 0.0000
|
|
0.0000 0.0683 0.0000
|
|
0.0000 0.0000 0.0683
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0361 -0.0038 0.0175
|
|
-0.0064 -0.0252 0.0024
|
|
-0.0131 0.0153 0.0158
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0016 0.0743 0.0076
|
|
0.0743 -0.0196 -0.0384
|
|
0.0076 -0.0384 0.0181
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.0765 -0.0976 0.0231
|
|
-0.0740 0.0383 -0.0491
|
|
-0.0387 -0.0108 0.0164
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[12,21](DSO) -0.963 -1.243 1.048 iso= -0.386
|
|
J[12,21](PSO) 0.909 1.115 -0.895 iso= 0.376
|
|
J[12,21](FC) 0.068 0.068 0.068 iso= 0.068
|
|
J[12,21](SD) 0.014 -0.034 -0.025 iso= -0.015
|
|
J[12,21](SD/FC) -0.006 0.061 -0.055 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[12,21](Total) 0.022 -0.032 0.142 iso= 0.044
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 13 NUCLEUS B = H 14
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4261
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-0.0488 -1.6860 -2.6978
|
|
-2.4301 2.0650 6.2518
|
|
-0.2794 -0.7506 -0.6618
|
|
Paramagnetic contribution to J (Hz):
|
|
-0.2800 1.3277 2.4996
|
|
2.0812 -1.5746 -5.6900
|
|
0.0888 1.1996 0.5437
|
|
Fermi-contact contribution to J (Hz):
|
|
4.7445 0.0000 0.0000
|
|
0.0000 4.7445 0.0000
|
|
0.0000 0.0000 4.7445
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0154 -0.0155 -0.0789
|
|
-0.0790 0.1946 -0.0060
|
|
0.0500 0.0588 0.1797
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0610 -0.4070 -0.2331
|
|
-0.4070 0.1548 0.1605
|
|
-0.2331 0.1605 -0.2159
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
4.4922 -0.7808 -0.5103
|
|
-0.8349 5.5842 0.7164
|
|
-0.3737 0.6685 4.5902
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[13,14](DSO) -1.340 -2.301 4.995 iso= 0.451
|
|
J[13,14](PSO) 0.906 1.896 -4.113 iso= -0.437
|
|
J[13,14](FC) 4.744 4.744 4.744 iso= 4.744
|
|
J[13,14](SD) 0.019 0.157 0.214 iso= 0.130
|
|
J[13,14](SD/FC) -0.288 -0.259 0.547 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[13,14](Total) 4.042 4.237 6.387 iso= 4.889
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 13 NUCLEUS B = H 15
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0707
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-4.1104 -1.0509 -3.0240
|
|
-0.9245 -4.6179 2.5443
|
|
-1.8348 1.3714 1.8156
|
|
Paramagnetic contribution to J (Hz):
|
|
3.8273 0.9212 2.8263
|
|
0.7855 4.4821 -2.1566
|
|
1.6028 -1.0185 -1.4255
|
|
Fermi-contact contribution to J (Hz):
|
|
11.6344 0.0000 0.0000
|
|
0.0000 11.6344 0.0000
|
|
0.0000 0.0000 11.6344
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0661 0.0170 0.0241
|
|
0.0219 0.0127 -0.0304
|
|
-0.0096 -0.0435 0.0042
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.3297 0.0226 -0.2648
|
|
0.0226 -0.5975 -0.5855
|
|
-0.2648 -0.5855 0.2678
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
11.7472 -0.0901 -0.4384
|
|
-0.0945 10.9138 -0.2282
|
|
-0.5063 -0.2762 12.2964
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[13,15](DSO) -4.021 -4.839 1.947 iso= -2.304
|
|
J[13,15](PSO) 3.995 4.509 -1.620 iso= 2.295
|
|
J[13,15](FC) 11.634 11.634 11.634 iso= 11.634
|
|
J[13,15](SD) 0.007 0.055 0.021 iso= 0.028
|
|
J[13,15](SD/FC) -0.784 0.180 0.604 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[13,15](Total) 10.831 11.540 12.586 iso= 11.652
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 13 NUCLEUS B = H 16
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7878
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-2.2936 0.4861 1.2871
|
|
0.7801 -0.5609 3.6136
|
|
0.1197 0.5781 -0.4087
|
|
Paramagnetic contribution to J (Hz):
|
|
2.1664 -0.4312 -1.2200
|
|
-0.6585 0.6226 -3.4475
|
|
-0.0253 -0.4564 0.3867
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.5817 0.0000 0.0000
|
|
0.0000 -0.5817 0.0000
|
|
0.0000 0.0000 -0.5817
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0584 -0.0102 -0.0034
|
|
0.0118 -0.0334 -0.0184
|
|
-0.0256 -0.0343 -0.0133
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.1332 -0.1189 0.0257
|
|
-0.1189 0.0184 -0.1185
|
|
0.0257 -0.1185 -0.1515
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.6341 -0.0742 0.0895
|
|
0.0145 -0.5350 0.0293
|
|
0.0946 -0.0311 -0.7686
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[13,16](DSO) -1.818 0.056 -1.501 iso= -1.088
|
|
J[13,16](PSO) 1.752 0.039 1.384 iso= 1.059
|
|
J[13,16](FC) -0.582 -0.582 -0.582 iso= -0.582
|
|
J[13,16](SD) -0.032 -0.065 -0.009 iso= -0.035
|
|
J[13,16](SD/FC) 0.156 -0.048 -0.109 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[13,16](Total) -0.523 -0.599 -0.816 iso= -0.646
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 13 NUCLEUS B = H 17
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0411
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-0.2807 0.5481 3.1577
|
|
0.7320 -1.9642 1.1950
|
|
0.4415 0.0620 -0.6462
|
|
Paramagnetic contribution to J (Hz):
|
|
0.3423 -0.4681 -3.0250
|
|
-0.6734 1.8433 -1.1525
|
|
-0.3600 -0.0407 0.6012
|
|
Fermi-contact contribution to J (Hz):
|
|
0.2310 0.0000 0.0000
|
|
0.0000 0.2310 0.0000
|
|
0.0000 0.0000 0.2310
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0307 -0.0376 -0.0155
|
|
0.0297 -0.0243 0.0059
|
|
0.0017 -0.0423 -0.0069
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.0578 -0.0193 -0.0819
|
|
-0.0193 0.0607 0.0031
|
|
-0.0819 0.0031 -0.0030
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.2040 0.0231 0.0352
|
|
0.0690 0.1466 0.0515
|
|
0.0013 -0.0179 0.1762
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[13,17](DSO) -2.150 -2.045 1.304 iso= -0.964
|
|
J[13,17](PSO) 2.009 1.937 -1.159 iso= 0.929
|
|
J[13,17](FC) 0.231 0.231 0.231 iso= 0.231
|
|
J[13,17](SD) -0.022 -0.001 -0.039 iso= -0.021
|
|
J[13,17](SD/FC) 0.054 0.045 -0.099 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[13,17](Total) 0.121 0.168 0.238 iso= 0.176
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 13 NUCLEUS B = H 18
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7512
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.4011 -1.2371 3.2484
|
|
-1.1261 -2.4233 -1.7801
|
|
1.1531 -0.8576 -0.3252
|
|
Paramagnetic contribution to J (Hz):
|
|
1.4995 1.1129 -3.0287
|
|
1.0027 2.3138 1.6881
|
|
-0.9236 0.7639 0.3565
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.0649 0.0000 0.0000
|
|
0.0000 -0.0649 0.0000
|
|
0.0000 0.0000 -0.0649
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0159 0.0241 -0.0189
|
|
-0.0114 0.0195 -0.0045
|
|
-0.0175 0.0220 -0.0090
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.1136 0.0210 -0.1169
|
|
0.0210 0.1857 0.1161
|
|
-0.1169 0.1161 -0.0720
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.0961 -0.0791 0.0838
|
|
-0.1139 0.0308 0.0197
|
|
0.0951 0.0445 -0.1146
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[13,18](DSO) -1.930 0.889 -3.109 iso= -1.383
|
|
J[13,18](PSO) 1.881 -0.653 2.942 iso= 1.390
|
|
J[13,18](FC) -0.065 -0.065 -0.065 iso= -0.065
|
|
J[13,18](SD) 0.004 -0.015 0.006 iso= -0.002
|
|
J[13,18](SD/FC) 0.086 -0.086 0.000 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[13,18](Total) -0.025 0.070 -0.226 iso= -0.060
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 13 NUCLEUS B = H 19
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6599
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
3.1609 -1.5887 3.9545
|
|
-0.7418 1.4076 -1.2080
|
|
-1.8587 0.5996 0.1465
|
|
Paramagnetic contribution to J (Hz):
|
|
-2.6905 1.3129 -3.6885
|
|
0.4755 -1.6273 1.1147
|
|
2.0274 -0.6581 -0.4080
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.2775 0.0000 0.0000
|
|
0.0000 -0.2775 0.0000
|
|
0.0000 0.0000 -0.2775
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0632 -0.0166 -0.0494
|
|
-0.0487 -0.0000 0.0120
|
|
0.0629 -0.0115 0.0422
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.4084 -0.2787 0.1957
|
|
-0.2787 -0.0477 -0.0678
|
|
0.1957 -0.0678 -0.3606
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.6645 -0.5711 0.4123
|
|
-0.5937 -0.5449 -0.1492
|
|
0.4273 -0.1379 -0.8573
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[13,19](DSO) 0.899 -0.017 3.833 iso= 1.572
|
|
J[13,19](PSO) -1.212 -0.277 -3.237 iso= -1.575
|
|
J[13,19](FC) -0.277 -0.277 -0.277 iso= -0.277
|
|
J[13,19](SD) -0.012 0.040 0.077 iso= 0.035
|
|
J[13,19](SD/FC) -0.169 -0.387 0.556 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[13,19](Total) -0.772 -0.919 0.953 iso= -0.246
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 13 NUCLEUS B = H 20
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0696
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-5.2485 0.1991 0.0004
|
|
0.2527 -4.1501 -2.7234
|
|
-0.0999 -2.8153 2.7091
|
|
Paramagnetic contribution to J (Hz):
|
|
4.9324 -0.2587 0.1270
|
|
-0.3142 4.0319 2.3394
|
|
0.2252 2.4326 -2.2758
|
|
Fermi-contact contribution to J (Hz):
|
|
11.1543 0.0000 0.0000
|
|
0.0000 11.1543 0.0000
|
|
0.0000 0.0000 11.1543
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0587 0.0085 -0.0341
|
|
0.0265 0.0347 0.0342
|
|
-0.0242 0.0474 0.0122
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.0895 0.5063 -0.5728
|
|
0.5063 -0.2746 0.4287
|
|
-0.5728 0.4287 0.3640
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
10.8075 0.4553 -0.4795
|
|
0.4713 10.7964 0.0789
|
|
-0.4717 0.0934 11.9638
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[13,20](DSO) -3.751 -4.984 2.045 iso= -2.230
|
|
J[13,20](PSO) 3.773 4.665 -1.750 iso= 2.230
|
|
J[13,20](FC) 11.154 11.154 11.154 iso= 11.154
|
|
J[13,20](SD) 0.007 0.065 0.034 iso= 0.035
|
|
J[13,20](SD/FC) -0.941 0.285 0.656 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[13,20](Total) 10.244 11.185 12.139 iso= 11.189
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 13 NUCLEUS B = H 21
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6042
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
1.2445 -0.4582 0.6591
|
|
0.3324 3.9468 -3.0185
|
|
-0.4614 2.9245 -0.0095
|
|
Paramagnetic contribution to J (Hz):
|
|
-1.5250 0.2595 -0.6649
|
|
-0.5130 -3.3146 3.0208
|
|
0.4498 -2.8639 -0.3313
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.2527 0.0000 0.0000
|
|
0.0000 -0.2527 0.0000
|
|
0.0000 0.0000 -0.2527
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0056 -0.0099 -0.0393
|
|
-0.0136 0.1021 0.0872
|
|
0.0151 -0.1009 0.0374
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.1148 -0.0160 0.0371
|
|
-0.0160 0.5123 0.0661
|
|
0.0371 0.0661 -0.3975
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.6537 -0.2246 -0.0080
|
|
-0.2102 0.9938 0.1556
|
|
0.0406 0.0258 -0.9538
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[13,21](DSO) 1.256 1.328 2.598 iso= 1.727
|
|
J[13,21](PSO) -1.563 -1.388 -2.220 iso= -1.724
|
|
J[13,21](FC) -0.253 -0.253 -0.253 iso= -0.253
|
|
J[13,21](SD) -0.009 0.065 0.078 iso= 0.045
|
|
J[13,21](SD/FC) -0.108 -0.163 0.271 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[13,21](Total) -0.676 -0.411 0.473 iso= -0.205
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 13 NUCLEUS B = H 22
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7366
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-2.0994 -0.1337 0.2385
|
|
0.0428 -0.8772 -1.9033
|
|
0.0617 -1.6035 -0.2634
|
|
Paramagnetic contribution to J (Hz):
|
|
2.0267 0.1102 -0.2257
|
|
-0.0630 0.9354 1.8127
|
|
-0.0478 1.5039 0.2726
|
|
Fermi-contact contribution to J (Hz):
|
|
0.1361 0.0000 0.0000
|
|
0.0000 0.1361 0.0000
|
|
0.0000 0.0000 0.1361
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0092 -0.0007 0.0063
|
|
0.0054 -0.0307 -0.0150
|
|
-0.0123 0.0248 0.0105
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0452 0.0652 -0.0077
|
|
0.0652 -0.1471 -0.0406
|
|
-0.0077 -0.0406 0.1019
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.1178 0.0410 0.0115
|
|
0.0504 0.0163 -0.1462
|
|
-0.0061 -0.1154 0.2577
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[13,22](DSO) -1.912 -2.079 0.751 iso= -1.080
|
|
J[13,22](PSO) 1.910 2.004 -0.679 iso= 1.078
|
|
J[13,22](FC) 0.136 0.136 0.136 iso= 0.136
|
|
J[13,22](SD) -0.022 0.008 0.003 iso= -0.004
|
|
J[13,22](SD/FC) -0.162 0.059 0.104 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[13,22](Total) -0.050 0.127 0.315 iso= 0.131
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 13 NUCLEUS B = H 23
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8665
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.4898 -0.1223 0.1829
|
|
-0.0124 0.6023 -1.9411
|
|
-0.0980 0.2821 -1.3557
|
|
Paramagnetic contribution to J (Hz):
|
|
1.4332 0.0940 -0.1818
|
|
-0.0047 -0.4831 1.9089
|
|
0.1019 -0.3229 1.3003
|
|
Fermi-contact contribution to J (Hz):
|
|
0.0577 0.0000 0.0000
|
|
0.0000 0.0577 0.0000
|
|
0.0000 0.0000 0.0577
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0050 -0.0085 -0.0089
|
|
0.0051 -0.0174 0.0335
|
|
-0.0073 -0.0073 -0.0197
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0278 0.0445 -0.0022
|
|
0.0445 -0.0044 0.0100
|
|
-0.0022 0.0100 -0.0234
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.0339 0.0077 -0.0099
|
|
0.0325 0.1550 0.0113
|
|
-0.0056 -0.0381 -0.0408
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[13,23](DSO) -1.053 -1.437 0.247 iso= -0.748
|
|
J[13,23](PSO) 1.028 1.379 -0.157 iso= 0.750
|
|
J[13,23](FC) 0.058 0.058 0.058 iso= 0.058
|
|
J[13,23](SD) -0.012 -0.006 -0.014 iso= -0.011
|
|
J[13,23](SD/FC) -0.010 -0.008 0.018 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[13,23](Total) 0.011 -0.014 0.151 iso= 0.049
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 14 NUCLEUS B = H 15
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7648
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-6.8511 3.6755 -4.0544
|
|
-0.6952 -3.2901 -2.6793
|
|
3.5217 -9.4242 5.6925
|
|
Paramagnetic contribution to J (Hz):
|
|
6.0101 -3.7649 3.4510
|
|
0.3174 3.0253 1.2652
|
|
-3.6434 7.6358 -3.7311
|
|
Fermi-contact contribution to J (Hz):
|
|
-19.4651 0.0000 0.0000
|
|
0.0000 -19.4651 0.0000
|
|
0.0000 0.0000 -19.4651
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.4940 -0.3210 -0.5859
|
|
-0.6555 0.2859 -0.0279
|
|
0.0459 -0.4964 0.5718
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.4158 2.8172 1.5345
|
|
2.8172 0.9811 1.4354
|
|
1.5345 1.4354 -0.5653
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-20.2278 2.4068 0.3451
|
|
1.7839 -18.4629 -0.0065
|
|
1.4586 -0.8493 -17.4972
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[14,15](DSO) -5.352 8.753 -7.850 iso= -1.483
|
|
J[14,15](PSO) 3.988 -5.951 7.268 iso= 1.768
|
|
J[14,15](FC) -19.465 -19.465 -19.465 iso= -19.465
|
|
J[14,15](SD) -0.273 0.725 0.900 iso= 0.451
|
|
J[14,15](SD/FC) 4.101 -1.407 -2.694 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[14,15](Total) -17.001 -17.345 -21.842 iso= -18.729
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 14 NUCLEUS B = H 16
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5038
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
1.7900 -1.5402 2.3375
|
|
4.5270 -2.6851 2.8478
|
|
2.0879 -0.7963 0.5052
|
|
Paramagnetic contribution to J (Hz):
|
|
-1.2850 1.8256 -1.8205
|
|
-4.1787 2.4121 -2.6652
|
|
-1.5813 0.9987 -0.6516
|
|
Fermi-contact contribution to J (Hz):
|
|
5.7268 0.0000 0.0000
|
|
0.0000 5.7268 0.0000
|
|
0.0000 0.0000 5.7268
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.1861 -0.0427 0.0597
|
|
0.0370 0.1996 0.0707
|
|
0.1111 -0.1112 0.0423
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.4101 0.2704 0.0936
|
|
0.2704 0.0303 0.3441
|
|
0.0936 0.3441 0.3798
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
6.0077 0.5131 0.6704
|
|
0.6558 5.6837 0.5975
|
|
0.7113 0.4353 6.0024
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[14,16](DSO) -2.432 -1.483 3.525 iso= -0.130
|
|
J[14,16](PSO) 2.138 1.076 -2.738 iso= 0.158
|
|
J[14,16](FC) 5.727 5.727 5.727 iso= 5.727
|
|
J[14,16](SD) 0.189 0.051 0.188 iso= 0.143
|
|
J[14,16](SD/FC) -0.383 -0.034 0.417 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[14,16](Total) 5.239 5.336 7.119 iso= 5.898
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 14 NUCLEUS B = H 17
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2026
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
0.5797 -2.0521 1.5511
|
|
0.3045 -2.9232 -0.0084
|
|
0.6150 -0.4720 -2.2253
|
|
Paramagnetic contribution to J (Hz):
|
|
-0.4185 1.9734 -1.5013
|
|
-0.3524 2.8142 -0.0016
|
|
-0.5248 0.4647 2.1477
|
|
Fermi-contact contribution to J (Hz):
|
|
-1.6960 0.0000 0.0000
|
|
0.0000 -1.6960 0.0000
|
|
0.0000 0.0000 -1.6960
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0220 0.0234 0.0226
|
|
0.0029 0.0157 0.0221
|
|
0.0165 0.0305 0.0049
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.4553 -0.2947 -0.1336
|
|
-0.2947 0.4291 0.0485
|
|
-0.1336 0.0485 0.0261
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-1.9681 -0.3501 -0.0611
|
|
-0.3398 -1.3602 0.0606
|
|
-0.0269 0.0717 -1.7426
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[14,17](DSO) -1.855 -2.116 -0.598 iso= -1.523
|
|
J[14,17](PSO) 1.829 2.044 0.671 iso= 1.514
|
|
J[14,17](FC) -1.696 -1.696 -1.696 iso= -1.696
|
|
J[14,17](SD) 0.011 -0.002 0.033 iso= 0.014
|
|
J[14,17](SD/FC) 0.518 0.016 -0.534 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[14,17](Total) -1.193 -1.753 -2.124 iso= -1.690
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 14 NUCLEUS B = H 18
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9000
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.2092 -1.9958 0.7308
|
|
-1.4614 -1.2698 -0.7496
|
|
0.7506 -0.9608 -2.2532
|
|
Paramagnetic contribution to J (Hz):
|
|
1.2404 1.8923 -0.7050
|
|
1.3478 1.2822 0.7156
|
|
-0.7232 0.9361 2.1876
|
|
Fermi-contact contribution to J (Hz):
|
|
1.0785 0.0000 0.0000
|
|
0.0000 1.0785 0.0000
|
|
0.0000 0.0000 1.0785
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0152 -0.0024 -0.0097
|
|
0.0149 -0.0181 0.0047
|
|
-0.0104 -0.0024 0.0095
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.1079 0.1192 -0.0762
|
|
0.1192 -0.0869 -0.0023
|
|
-0.0762 -0.0023 0.1949
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.9865 0.0132 -0.0600
|
|
0.0206 0.9859 -0.0317
|
|
-0.0592 -0.0295 1.2172
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[14,18](DSO) 0.563 -2.887 -2.408 iso= -1.577
|
|
J[14,18](PSO) -0.433 2.806 2.337 iso= 1.570
|
|
J[14,18](FC) 1.078 1.078 1.078 iso= 1.078
|
|
J[14,18](SD) -0.023 -0.013 0.012 iso= -0.008
|
|
J[14,18](SD/FC) -0.218 0.003 0.216 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[14,18](Total) 0.966 0.987 1.236 iso= 1.063
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 14 NUCLEUS B = H 19
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3371
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-0.2147 -2.2473 0.5917
|
|
-1.2098 -0.6170 -0.5777
|
|
-1.3263 1.2555 -1.9667
|
|
Paramagnetic contribution to J (Hz):
|
|
0.2601 2.1188 -0.6134
|
|
1.0660 0.6298 0.6049
|
|
1.3112 -1.2427 1.8722
|
|
Fermi-contact contribution to J (Hz):
|
|
3.6169 0.0000 0.0000
|
|
0.0000 3.6169 0.0000
|
|
0.0000 0.0000 3.6169
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0231 0.0038 0.0049
|
|
0.0030 -0.0142 -0.0196
|
|
-0.0181 0.0018 0.0004
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.1057 0.0571 -0.0502
|
|
0.0571 0.0483 -0.0644
|
|
-0.0502 -0.0644 0.0574
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
3.5334 -0.0677 -0.0670
|
|
-0.0837 3.6638 -0.0569
|
|
-0.0834 -0.0498 3.5801
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[14,19](DSO) -1.940 -1.085 0.227 iso= -0.933
|
|
J[14,19](PSO) 1.854 1.051 -0.143 iso= 0.921
|
|
J[14,19](FC) 3.617 3.617 3.617 iso= 3.617
|
|
J[14,19](SD) -0.022 -0.001 -0.014 iso= -0.012
|
|
J[14,19](SD/FC) -0.070 0.054 0.016 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[14,19](Total) 3.440 3.635 3.702 iso= 3.592
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 14 NUCLEUS B = H 20
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8050
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-2.6919 -0.4862 0.1276
|
|
-1.5085 0.0005 -1.4665
|
|
1.1947 -3.1439 -1.3729
|
|
Paramagnetic contribution to J (Hz):
|
|
2.5720 0.3700 -0.0823
|
|
1.3999 0.2050 1.2883
|
|
-1.1520 2.9797 1.2986
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.1535 0.0000 0.0000
|
|
0.0000 -0.1535 0.0000
|
|
0.0000 0.0000 -0.1535
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0170 0.0265 -0.0061
|
|
-0.0098 -0.0261 0.0055
|
|
0.0040 0.0219 0.0003
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.2176 0.0834 -0.0065
|
|
0.0834 -0.1709 0.1121
|
|
-0.0065 0.1121 -0.0467
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.0387 -0.0063 0.0327
|
|
-0.0349 -0.1450 -0.0607
|
|
0.0402 -0.0302 -0.2742
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[14,20](DSO) -1.226 -0.346 -2.492 iso= -1.355
|
|
J[14,20](PSO) 1.249 0.478 2.349 iso= 1.359
|
|
J[14,20](FC) -0.154 -0.154 -0.154 iso= -0.154
|
|
J[14,20](SD) 0.005 -0.019 0.005 iso= -0.003
|
|
J[14,20](SD/FC) 0.099 -0.098 -0.001 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[14,20](Total) -0.028 -0.138 -0.292 iso= -0.153
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 14 NUCLEUS B = H 21
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8679
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.3263 -0.5500 0.0433
|
|
-0.8341 0.5518 -0.4608
|
|
-0.6598 1.7641 -1.4290
|
|
Paramagnetic contribution to J (Hz):
|
|
1.2784 0.5063 -0.0632
|
|
0.7818 -0.4412 0.5166
|
|
0.6478 -1.7268 1.3786
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.0088 0.0000 0.0000
|
|
0.0000 -0.0088 0.0000
|
|
0.0000 0.0000 -0.0088
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0099 0.0026 0.0038
|
|
0.0011 0.0141 -0.0046
|
|
-0.0010 0.0090 0.0102
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0574 -0.0080 -0.0203
|
|
-0.0080 -0.0397 -0.0331
|
|
-0.0203 -0.0331 -0.0177
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.0107 -0.0490 -0.0364
|
|
-0.0592 0.0762 0.0181
|
|
-0.0333 0.0133 -0.0667
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[14,21](DSO) -1.396 -1.628 0.821 iso= -0.734
|
|
J[14,21](PSO) 1.350 1.567 -0.701 iso= 0.739
|
|
J[14,21](FC) -0.009 -0.009 -0.009 iso= -0.009
|
|
J[14,21](SD) 0.012 0.011 0.012 iso= 0.011
|
|
J[14,21](SD/FC) 0.032 -0.021 -0.010 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[14,21](Total) -0.011 -0.080 0.112 iso= 0.007
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 15 NUCLEUS B = H 16
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6729
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
0.8936 0.8214 -2.4544
|
|
5.2079 -0.6806 -2.9574
|
|
0.9244 0.1062 -2.4463
|
|
Paramagnetic contribution to J (Hz):
|
|
-0.4895 -0.3326 2.3593
|
|
-4.6800 0.7035 2.9261
|
|
-0.9985 -0.1935 2.0666
|
|
Fermi-contact contribution to J (Hz):
|
|
2.1534 0.0000 0.0000
|
|
0.0000 2.1534 0.0000
|
|
0.0000 0.0000 2.1534
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0776 -0.0647 -0.0460
|
|
0.1112 0.0045 -0.0111
|
|
-0.0126 0.1332 0.0132
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.8087 0.2158 -0.0877
|
|
0.2158 0.6307 -0.1421
|
|
-0.0877 -0.1421 0.1779
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
1.8264 0.6400 -0.2288
|
|
0.8549 2.8115 -0.1846
|
|
-0.1743 -0.0963 1.9647
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[15,16](DSO) -1.980 -3.007 2.754 iso= -0.744
|
|
J[15,16](PSO) 1.848 2.622 -2.189 iso= 0.760
|
|
J[15,16](FC) 2.153 2.153 2.153 iso= 2.153
|
|
J[15,16](SD) 0.019 0.047 0.029 iso= 0.032
|
|
J[15,16](SD/FC) -0.639 0.135 0.504 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[15,16](Total) 1.402 1.950 3.251 iso= 2.201
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 15 NUCLEUS B = H 17
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0940
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
1.1617 -0.3872 -1.9930
|
|
0.5910 -2.9216 -0.2412
|
|
0.4134 -0.1399 -2.6733
|
|
Paramagnetic contribution to J (Hz):
|
|
-1.0000 0.3201 1.9580
|
|
-0.5661 2.8129 0.2424
|
|
-0.4241 0.1518 2.5655
|
|
Fermi-contact contribution to J (Hz):
|
|
-3.2670 0.0000 0.0000
|
|
0.0000 -3.2670 0.0000
|
|
0.0000 0.0000 -3.2670
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0382 -0.0084 -0.0126
|
|
0.0118 0.0546 0.0127
|
|
0.0068 -0.0272 -0.0156
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.6412 -0.5998 -0.1392
|
|
-0.5998 0.7614 0.1554
|
|
-0.1392 0.1554 -0.1203
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-3.7082 -0.6753 -0.1868
|
|
-0.5631 -2.5598 0.1692
|
|
-0.1431 0.1401 -3.5108
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[15,17](DSO) -2.251 -2.378 0.196 iso= -1.478
|
|
J[15,17](PSO) 2.209 2.274 -0.105 iso= 1.459
|
|
J[15,17](FC) -3.267 -3.267 -3.267 iso= -3.267
|
|
J[15,17](SD) 0.047 -0.008 0.038 iso= 0.026
|
|
J[15,17](SD/FC) 1.007 -0.150 -0.858 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[15,17](Total) -2.255 -3.528 -3.996 iso= -3.260
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 15 NUCLEUS B = H 18
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3164
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
0.3445 -1.4017 -1.4799
|
|
-1.8265 -1.0613 0.9909
|
|
0.8274 -0.6564 -1.9848
|
|
Paramagnetic contribution to J (Hz):
|
|
-0.2659 1.2769 1.4731
|
|
1.6982 1.0448 -0.9902
|
|
-0.8543 0.6672 1.8807
|
|
Fermi-contact contribution to J (Hz):
|
|
3.6449 0.0000 0.0000
|
|
0.0000 3.6449 0.0000
|
|
0.0000 0.0000 3.6449
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0186 0.0097 -0.0092
|
|
-0.0082 -0.0237 0.0047
|
|
0.0111 -0.0095 0.0054
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.0223 0.0392 0.0452
|
|
0.0392 -0.1078 0.0075
|
|
0.0452 0.0075 0.1300
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
3.6825 -0.0759 0.0291
|
|
-0.0972 3.4969 0.0130
|
|
0.0293 0.0088 3.6761
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[15,18](DSO) -1.990 -1.064 0.352 iso= -0.901
|
|
J[15,18](PSO) 1.899 1.024 -0.264 iso= 0.887
|
|
J[15,18](FC) 3.645 3.645 3.645 iso= 3.645
|
|
J[15,18](SD) -0.022 -0.001 -0.014 iso= -0.012
|
|
J[15,18](SD/FC) -0.071 0.064 0.008 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[15,18](Total) 3.461 3.667 3.727 iso= 3.619
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 15 NUCLEUS B = H 19
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4042
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-0.7234 -1.2534 -1.8236
|
|
-1.2248 -2.3272 0.9127
|
|
-1.8090 0.9211 -1.3158
|
|
Paramagnetic contribution to J (Hz):
|
|
0.7920 1.1269 1.7303
|
|
1.1089 2.2870 -0.8540
|
|
1.7129 -0.8643 1.2568
|
|
Fermi-contact contribution to J (Hz):
|
|
6.6592 0.0000 0.0000
|
|
0.0000 6.6592 0.0000
|
|
0.0000 0.0000 6.6592
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0237 0.0020 0.0120
|
|
-0.0078 -0.0156 -0.0161
|
|
0.0074 -0.0157 -0.0003
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.1102 0.0418 0.0926
|
|
0.0418 -0.0132 -0.1281
|
|
0.0926 -0.1281 0.1234
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
6.5940 -0.0827 0.0114
|
|
-0.0820 6.5902 -0.0854
|
|
0.0039 -0.0868 6.7233
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[15,19](DSO) -3.012 1.384 -2.738 iso= -1.455
|
|
J[15,19](PSO) 2.893 -1.193 2.635 iso= 1.445
|
|
J[15,19](FC) 6.659 6.659 6.659 iso= 6.659
|
|
J[15,19](SD) -0.023 -0.029 0.012 iso= -0.013
|
|
J[15,19](SD/FC) -0.022 -0.186 0.209 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[15,19](Total) 6.494 6.636 6.777 iso= 6.636
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 15 NUCLEUS B = H 20
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.7029
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
1.4958 -0.3639 -0.7447
|
|
-2.4341 3.1144 2.3378
|
|
1.7495 -2.7506 0.0686
|
|
Paramagnetic contribution to J (Hz):
|
|
-1.6355 0.0387 0.7431
|
|
2.0721 -2.6901 -2.3266
|
|
-1.7069 2.6760 -0.3644
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.3021 0.0000 0.0000
|
|
0.0000 -0.3021 0.0000
|
|
0.0000 0.0000 -0.3021
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0185 -0.0437 -0.0013
|
|
-0.0206 0.0599 -0.0632
|
|
-0.0371 0.0352 0.0238
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.0053 -0.3061 0.0903
|
|
-0.3061 0.3318 0.0105
|
|
0.0903 0.0105 -0.3265
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.4286 -0.6750 0.0874
|
|
-0.6887 0.5139 -0.0414
|
|
0.0958 -0.0289 -0.9007
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[15,20](DSO) 0.823 3.959 -0.104 iso= 1.560
|
|
J[15,20](PSO) -1.111 -3.381 -0.198 iso= -1.563
|
|
J[15,20](FC) -0.302 -0.302 -0.302 iso= -0.302
|
|
J[15,20](SD) -0.012 0.077 0.037 iso= 0.034
|
|
J[15,20](SD/FC) -0.148 0.514 -0.366 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[15,20](Total) -0.750 0.867 -0.932 iso= -0.272
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 15 NUCLEUS B = H 21
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8207
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.8221 -0.3530 -0.4739
|
|
-0.9829 -0.8903 1.4854
|
|
-0.9698 1.5934 -0.4463
|
|
Paramagnetic contribution to J (Hz):
|
|
1.7603 0.2958 0.4404
|
|
0.9368 0.9583 -1.4094
|
|
0.9386 -1.4900 0.4454
|
|
Fermi-contact contribution to J (Hz):
|
|
0.0349 0.0000 0.0000
|
|
0.0000 0.0349 0.0000
|
|
0.0000 0.0000 0.0349
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0046 -0.0033 0.0016
|
|
0.0026 0.0078 -0.0066
|
|
0.0048 0.0123 0.0089
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0385 0.0227 -0.0272
|
|
0.0227 -0.1385 0.0029
|
|
-0.0272 0.0029 0.1000
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.0162 -0.0378 -0.0592
|
|
-0.0209 -0.0277 0.0723
|
|
-0.0535 0.1186 0.1429
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[15,21](DSO) -2.128 -2.193 1.162 iso= -1.053
|
|
J[15,21](PSO) 2.051 2.154 -1.040 iso= 1.055
|
|
J[15,21](FC) 0.035 0.035 0.035 iso= 0.035
|
|
J[15,21](SD) 0.007 0.005 0.009 iso= 0.007
|
|
J[15,21](SD/FC) 0.031 -0.063 0.032 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[15,21](Total) -0.005 -0.063 0.199 iso= 0.044
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 16 NUCLEUS B = H 17
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4400
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
0.9953 -7.3120 -1.4474
|
|
-0.0605 -0.5554 0.1778
|
|
0.2750 -0.8053 -1.4148
|
|
Paramagnetic contribution to J (Hz):
|
|
-0.8940 6.5495 1.3487
|
|
-1.1986 0.2364 -0.3014
|
|
-0.5024 0.7362 0.8865
|
|
Fermi-contact contribution to J (Hz):
|
|
10.5225 0.0000 0.0000
|
|
0.0000 10.5225 0.0000
|
|
0.0000 0.0000 10.5225
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0913 -0.5085 -0.0711
|
|
0.3209 0.0526 0.1010
|
|
0.1112 -0.0323 -0.1597
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.1259 0.2805 0.0060
|
|
0.2805 -0.0153 0.0280
|
|
0.0060 0.0280 0.1412
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
10.5892 -0.9905 -0.1639
|
|
-0.6577 10.2408 0.0053
|
|
-0.1102 -0.0735 9.9757
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[16,17](DSO) -3.710 -1.261 3.996 iso= -0.325
|
|
J[16,17](PSO) 2.521 0.778 -3.071 iso= 0.076
|
|
J[16,17](FC) 10.523 10.523 10.523 iso= 10.523
|
|
J[16,17](SD) -0.013 -0.170 0.167 iso= -0.005
|
|
J[16,17](SD/FC) 0.223 0.130 -0.352 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[16,17](Total) 9.543 10.000 11.263 iso= 10.269
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 16 NUCLEUS B = H 18
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2044
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-2.5514 -2.1879 -0.4223
|
|
-0.3709 0.6931 0.5784
|
|
0.1622 -1.1580 -2.6758
|
|
Paramagnetic contribution to J (Hz):
|
|
2.4744 2.0717 0.4026
|
|
0.2968 -0.5334 -0.5979
|
|
-0.1714 1.1691 2.5694
|
|
Fermi-contact contribution to J (Hz):
|
|
-1.6704 0.0000 0.0000
|
|
0.0000 -1.6704 0.0000
|
|
0.0000 0.0000 -1.6704
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0182 0.0337 -0.0095
|
|
0.0104 0.0348 -0.0025
|
|
-0.0065 0.0012 -0.0184
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.5347 -0.1117 0.0502
|
|
-0.1117 -0.5272 -0.1472
|
|
0.0502 -0.1472 -0.0074
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-1.1946 -0.1941 0.0211
|
|
-0.1754 -2.0032 -0.1691
|
|
0.0346 -0.1349 -1.8027
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[16,18](DSO) -1.845 -2.065 -0.623 iso= -1.511
|
|
J[16,18](PSO) 1.819 1.997 0.695 iso= 1.503
|
|
J[16,18](FC) -1.670 -1.670 -1.670 iso= -1.670
|
|
J[16,18](SD) 0.008 -0.002 0.029 iso= 0.012
|
|
J[16,18](SD/FC) 0.541 0.000 -0.541 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[16,18](Total) -1.149 -1.741 -2.110 iso= -1.667
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 16 NUCLEUS B = H 19
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0981
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-2.6699 -1.9302 -0.5861
|
|
-0.1609 -0.0306 0.7139
|
|
-0.3745 2.6148 -1.7340
|
|
Paramagnetic contribution to J (Hz):
|
|
2.5943 1.8072 0.5283
|
|
0.1220 0.1300 -0.6264
|
|
0.3583 -2.5320 1.6582
|
|
Fermi-contact contribution to J (Hz):
|
|
-3.2526 0.0000 0.0000
|
|
0.0000 -3.2526 0.0000
|
|
0.0000 0.0000 -3.2526
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0418 -0.0247 0.0383
|
|
0.0125 0.0306 0.0205
|
|
0.0104 0.0233 0.0080
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.9615 -0.2489 0.0918
|
|
-0.2489 -0.7437 -0.2462
|
|
0.0918 -0.2462 -0.2178
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-2.3248 -0.3967 0.0723
|
|
-0.2752 -3.8663 -0.1382
|
|
0.0860 -0.1401 -3.5382
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[16,19](DSO) -2.284 -2.391 0.241 iso= -1.478
|
|
J[16,19](PSO) 2.238 2.289 -0.145 iso= 1.461
|
|
J[16,19](FC) -3.253 -3.253 -3.253 iso= -3.253
|
|
J[16,19](SD) 0.047 -0.007 0.041 iso= 0.027
|
|
J[16,19](SD/FC) 1.006 -0.152 -0.854 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[16,19](Total) -2.246 -3.513 -3.970 iso= -3.243
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 16 NUCLEUS B = H 20
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1129
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.9049 1.1223 0.1156
|
|
0.6187 1.0574 0.5451
|
|
-0.5299 -2.1906 -2.0136
|
|
Paramagnetic contribution to J (Hz):
|
|
1.7789 -1.0537 -0.1129
|
|
-0.5767 -0.9272 -0.5367
|
|
0.5119 2.1593 1.9106
|
|
Fermi-contact contribution to J (Hz):
|
|
0.1153 0.0000 0.0000
|
|
0.0000 0.1153 0.0000
|
|
0.0000 0.0000 0.1153
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0278 -0.0458 0.0125
|
|
0.0313 -0.0305 0.0023
|
|
-0.0050 -0.0137 0.0035
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0709 -0.0156 -0.0037
|
|
-0.0156 -0.1160 0.0298
|
|
-0.0037 0.0298 0.0451
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.0323 0.0072 0.0115
|
|
0.0576 0.0990 0.0405
|
|
-0.0267 -0.0152 0.0608
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[16,20](DSO) -1.545 -1.528 0.212 iso= -0.954
|
|
J[16,20](PSO) 1.459 1.440 -0.136 iso= 0.921
|
|
J[16,20](FC) 0.115 0.115 0.115 iso= 0.115
|
|
J[16,20](SD) -0.018 -0.003 -0.034 iso= -0.018
|
|
J[16,20](SD/FC) 0.011 0.039 -0.050 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[16,20](Total) 0.021 0.063 0.108 iso= 0.064
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 17 NUCLEUS B = H 18
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5086
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-2.4838 -1.6951 -0.4295
|
|
4.5914 3.4696 0.9250
|
|
-1.4285 -2.1555 -1.3775
|
|
Paramagnetic contribution to J (Hz):
|
|
2.1679 1.9504 0.4046
|
|
-4.2913 -2.6369 -0.9402
|
|
1.4486 2.1172 0.9465
|
|
Fermi-contact contribution to J (Hz):
|
|
5.4156 0.0000 0.0000
|
|
0.0000 5.4156 0.0000
|
|
0.0000 0.0000 5.4156
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.1567 -0.0831 0.1557
|
|
0.0641 0.2198 0.0002
|
|
0.0116 -0.0235 0.0446
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.1135 0.4969 -0.2096
|
|
0.4969 -0.1562 -0.2051
|
|
-0.2096 -0.2051 0.0427
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
5.3698 0.6691 -0.0787
|
|
0.8611 6.3119 -0.2200
|
|
-0.1779 -0.2669 5.0719
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[17,18](DSO) -2.145 -1.698 3.451 iso= -0.131
|
|
J[17,18](PSO) 1.877 1.283 -2.682 iso= 0.159
|
|
J[17,18](FC) 5.416 5.416 5.416 iso= 5.416
|
|
J[17,18](SD) 0.168 0.070 0.183 iso= 0.140
|
|
J[17,18](SD/FC) -0.374 -0.042 0.416 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[17,18](Total) 4.942 5.028 6.783 iso= 5.585
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 17 NUCLEUS B = H 19
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6613
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-2.8222 -0.9538 -0.4099
|
|
3.2395 0.3737 1.4562
|
|
3.7319 3.8863 0.3315
|
|
Paramagnetic contribution to J (Hz):
|
|
2.5671 1.1616 0.6257
|
|
-2.9728 -0.0447 -0.9510
|
|
-3.5597 -3.3853 -0.3568
|
|
Fermi-contact contribution to J (Hz):
|
|
2.2297 0.0000 0.0000
|
|
0.0000 2.2297 0.0000
|
|
0.0000 0.0000 2.2297
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0452 -0.0374 -0.1525
|
|
0.0818 0.0623 0.0479
|
|
0.0441 0.0564 0.0033
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.3236 0.3810 0.3548
|
|
0.3810 -0.6735 -0.1166
|
|
0.3548 -0.1166 0.3499
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
2.3434 0.5514 0.4181
|
|
0.7295 1.9475 0.4364
|
|
0.5712 0.4408 2.5577
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[17,19](DSO) -1.806 -2.930 2.619 iso= -0.706
|
|
J[17,19](PSO) 1.699 2.544 -2.077 iso= 0.722
|
|
J[17,19](FC) 2.230 2.230 2.230 iso= 2.230
|
|
J[17,19](SD) 0.026 0.052 0.033 iso= 0.037
|
|
J[17,19](SD/FC) -0.677 0.125 0.553 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[17,19](Total) 1.471 2.020 3.358 iso= 2.283
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 17 NUCLEUS B = H 20
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8334
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
0.1398 1.4572 0.3098
|
|
2.2538 -1.1358 0.3033
|
|
-2.1455 -1.5906 -2.2010
|
|
Paramagnetic contribution to J (Hz):
|
|
-0.0697 -1.3282 -0.3158
|
|
-2.0386 1.1217 -0.3386
|
|
2.1251 1.5532 2.0673
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.5455 0.0000 0.0000
|
|
0.0000 -0.5455 0.0000
|
|
0.0000 0.0000 -0.5455
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0437 -0.0131 0.0118
|
|
0.0049 -0.0606 0.0093
|
|
0.0070 -0.0204 0.0052
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0031 -0.1905 0.0867
|
|
-0.1905 0.0532 0.0232
|
|
0.0867 0.0232 -0.0562
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.5161 -0.0747 0.0925
|
|
0.0296 -0.5670 -0.0028
|
|
0.0733 -0.0346 -0.7303
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[17,20](DSO) -1.449 -0.200 -1.548 iso= -1.066
|
|
J[17,20](PSO) 1.413 0.273 1.433 iso= 1.040
|
|
J[17,20](FC) -0.546 -0.546 -0.546 iso= -0.546
|
|
J[17,20](SD) -0.032 -0.062 -0.006 iso= -0.033
|
|
J[17,20](SD/FC) 0.134 -0.041 -0.093 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[17,20](Total) -0.479 -0.575 -0.759 iso= -0.604
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 18 NUCLEUS B = H 19
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7613
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-6.7615 1.4665 -2.5043
|
|
0.0231 -5.2967 -0.2897
|
|
6.2145 -6.9703 7.7628
|
|
Paramagnetic contribution to J (Hz):
|
|
5.9053 -1.9037 2.5467
|
|
-0.5263 4.4522 -0.3695
|
|
-5.6672 5.8660 -5.1955
|
|
Fermi-contact contribution to J (Hz):
|
|
-19.8352 0.0000 0.0000
|
|
0.0000 -19.8352 0.0000
|
|
0.0000 0.0000 -19.8352
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.4369 -0.5137 -0.4176
|
|
-0.6096 0.1999 0.1998
|
|
0.1938 -0.3550 0.7340
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0906 3.2371 0.6067
|
|
3.2371 1.3516 0.3191
|
|
0.6067 0.3191 -1.4419
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-20.1640 2.2862 0.2315
|
|
2.1244 -19.1282 -0.1402
|
|
1.3477 -1.1401 -17.9757
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[18,19](DSO) -5.033 8.539 -7.801 iso= -1.432
|
|
J[18,19](PSO) 3.757 -5.811 7.216 iso= 1.721
|
|
J[18,19](FC) -19.835 -19.835 -19.835 iso= -19.835
|
|
J[18,19](SD) -0.248 0.717 0.901 iso= 0.457
|
|
J[18,19](SD/FC) 3.979 -1.340 -2.639 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[18,19](Total) -17.381 -17.731 -22.157 iso= -19.089
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 18 NUCLEUS B = H 20
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4149
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
4.6166 -1.9475 1.7453
|
|
0.6798 -1.3245 0.3679
|
|
-5.2213 0.9008 -1.5192
|
|
Paramagnetic contribution to J (Hz):
|
|
-3.7304 1.9429 -1.9236
|
|
-0.6380 0.8681 -0.3765
|
|
4.9429 -0.9243 1.1468
|
|
Fermi-contact contribution to J (Hz):
|
|
5.7172 0.0000 0.0000
|
|
0.0000 5.7172 0.0000
|
|
0.0000 0.0000 5.7172
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.2272 0.0275 -0.0174
|
|
-0.0043 0.0291 -0.1441
|
|
-0.0107 0.0162 0.1503
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.3980 -0.2819 -0.1997
|
|
-0.2819 -0.1964 0.1095
|
|
-0.1997 0.1095 -0.2016
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
7.2286 -0.2590 -0.3954
|
|
-0.2443 5.0935 -0.0432
|
|
-0.4888 0.1022 5.2934
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[18,20](DSO) -1.277 -2.095 5.145 iso= 0.591
|
|
J[18,20](PSO) 0.842 1.685 -4.243 iso= -0.572
|
|
J[18,20](FC) 5.717 5.717 5.717 iso= 5.717
|
|
J[18,20](SD) 0.020 0.165 0.222 iso= 0.136
|
|
J[18,20](SD/FC) -0.241 -0.271 0.512 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[18,20](Total) 5.061 5.202 7.353 iso= 5.872
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 18 NUCLEUS B = H 21
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.4427
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-0.8433 -0.3931 1.0117
|
|
1.5254 -2.6043 1.1989
|
|
3.4364 0.5173 0.7830
|
|
Paramagnetic contribution to J (Hz):
|
|
0.8626 0.5540 -0.8348
|
|
-1.3772 2.4923 -1.0786
|
|
-3.2140 -0.3577 -0.7284
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.2149 0.0000 0.0000
|
|
0.0000 -0.2149 0.0000
|
|
0.0000 0.0000 -0.2149
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0261 -0.0194 -0.0471
|
|
0.0063 -0.0532 -0.0150
|
|
0.0168 0.0041 -0.0185
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.1019 -0.1754 -0.0572
|
|
-0.1754 -0.0410 -0.1409
|
|
-0.0572 -0.1409 0.1429
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.3235 -0.0339 0.0726
|
|
-0.0210 -0.4211 -0.0357
|
|
0.1819 0.0228 -0.0359
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[18,21](DSO) 1.452 -2.230 -1.887 iso= -0.888
|
|
J[18,21](PSO) -1.346 2.060 1.913 iso= 0.876
|
|
J[18,21](FC) -0.215 -0.215 -0.215 iso= -0.215
|
|
J[18,21](SD) -0.024 -0.020 -0.053 iso= -0.033
|
|
J[18,21](SD/FC) 0.137 0.046 -0.184 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[18,21](Total) 0.004 -0.359 -0.426 iso= -0.260
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 18 NUCLEUS B = H 22
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.2724
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
1.5193 -0.0855 0.4076
|
|
2.1232 0.5814 1.0144
|
|
-1.9979 -1.2805 0.2312
|
|
Paramagnetic contribution to J (Hz):
|
|
-1.5022 0.3277 -0.4951
|
|
-1.8561 -0.4556 -1.0569
|
|
1.9300 1.1992 -0.3989
|
|
Fermi-contact contribution to J (Hz):
|
|
0.0974 0.0000 0.0000
|
|
0.0000 0.0974 0.0000
|
|
0.0000 0.0000 0.0974
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0188 0.0409 0.0458
|
|
0.0036 0.0533 -0.0205
|
|
0.0156 -0.0043 0.0208
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.1277 0.1257 -0.0404
|
|
0.1257 -0.0843 -0.0433
|
|
-0.0404 -0.0433 -0.0434
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.2611 0.4088 -0.0822
|
|
0.3964 0.1922 -0.1063
|
|
-0.0926 -0.1289 -0.0930
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[18,22](DSO) -0.197 0.274 2.255 iso= 0.777
|
|
J[18,22](PSO) -0.002 -0.442 -1.912 iso= -0.786
|
|
J[18,22](FC) 0.097 0.097 0.097 iso= 0.097
|
|
J[18,22](SD) 0.043 -0.002 0.052 iso= 0.031
|
|
J[18,22](SD/FC) -0.051 -0.115 0.166 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[18,22](Total) -0.110 -0.188 0.658 iso= 0.120
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 18 NUCLEUS B = H 23
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1480
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-0.7298 -0.0686 0.3100
|
|
2.4091 -0.1839 1.3413
|
|
0.6169 0.5045 -0.7808
|
|
Paramagnetic contribution to J (Hz):
|
|
0.6946 0.1534 -0.3128
|
|
-2.2816 0.2786 -1.2830
|
|
-0.5883 -0.4447 0.6889
|
|
Fermi-contact contribution to J (Hz):
|
|
0.1254 0.0000 0.0000
|
|
0.0000 0.1254 0.0000
|
|
0.0000 0.0000 0.1254
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0058 0.0431 -0.0393
|
|
-0.0046 -0.0124 -0.0495
|
|
0.0157 0.0072 0.0058
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.0151 -0.0659 0.0573
|
|
-0.0659 -0.0583 0.0659
|
|
0.0573 0.0659 0.0733
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.0810 0.0620 0.0153
|
|
0.0571 0.1494 0.0747
|
|
0.1017 0.1330 0.1126
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[18,23](DSO) -1.517 -1.420 1.242 iso= -0.565
|
|
J[18,23](PSO) 1.422 1.337 -1.096 iso= 0.554
|
|
J[18,23](FC) 0.125 0.125 0.125 iso= 0.125
|
|
J[18,23](SD) 0.015 -0.005 -0.011 iso= -0.000
|
|
J[18,23](SD/FC) -0.015 0.009 0.006 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[18,23](Total) 0.030 0.046 0.267 iso= 0.114
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 19 NUCLEUS B = H 20
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0781
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.8184 -0.2558 -3.4303
|
|
0.7733 -4.9367 -1.1325
|
|
-4.6172 -0.3515 0.0246
|
|
Paramagnetic contribution to J (Hz):
|
|
2.0438 0.3767 2.9863
|
|
-0.6638 4.6194 1.0304
|
|
4.1459 0.2094 0.0384
|
|
Fermi-contact contribution to J (Hz):
|
|
11.2254 0.0000 0.0000
|
|
0.0000 11.2254 0.0000
|
|
0.0000 0.0000 11.2254
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0263 -0.0120 0.0299
|
|
-0.0119 0.0536 0.0405
|
|
0.0349 -0.0014 0.0303
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.7240 -0.3625 0.0186
|
|
-0.3625 0.0632 0.1350
|
|
0.0186 0.1350 0.6607
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
10.7005 -0.2535 -0.3956
|
|
-0.2650 11.0249 0.0735
|
|
-0.4178 -0.0086 11.9795
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[19,20](DSO) -3.834 -4.811 1.914 iso= -2.244
|
|
J[19,20](PSO) 3.833 4.482 -1.614 iso= 2.234
|
|
J[19,20](FC) 11.225 11.225 11.225 iso= 11.225
|
|
J[19,20](SD) -0.002 0.048 0.012 iso= 0.019
|
|
J[19,20](SD/FC) -0.747 0.176 0.571 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[19,20](Total) 10.476 11.121 12.108 iso= 11.235
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 19 NUCLEUS B = H 21
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6763
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
2.4313 0.4245 -1.0412
|
|
2.1404 1.3588 -1.4308
|
|
3.4496 1.9072 0.0188
|
|
Paramagnetic contribution to J (Hz):
|
|
-2.2513 -0.0027 1.2116
|
|
-1.6829 -1.2717 1.5678
|
|
-3.2459 -1.7374 -0.2597
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.2333 0.0000 0.0000
|
|
0.0000 -0.2333 0.0000
|
|
0.0000 0.0000 -0.2333
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0357 0.1107 0.0572
|
|
0.0123 0.0056 0.0382
|
|
-0.0218 -0.0071 0.0772
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.2095 0.1483 0.2542
|
|
0.1483 -0.0012 0.0479
|
|
0.2542 0.0479 -0.2084
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.1920 0.6808 0.4819
|
|
0.6181 -0.1416 0.2231
|
|
0.4362 0.2106 -0.6054
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[19,21](DSO) 0.740 0.851 2.217 iso= 1.270
|
|
J[19,21](PSO) -1.037 -0.891 -1.854 iso= -1.261
|
|
J[19,21](FC) -0.233 -0.233 -0.233 iso= -0.233
|
|
J[19,21](SD) -0.018 0.044 0.093 iso= 0.040
|
|
J[19,21](SD/FC) -0.033 -0.124 0.157 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[19,21](Total) -0.581 -0.354 0.380 iso= -0.185
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 19 NUCLEUS B = H 22
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1006
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.1092 0.0515 -0.6559
|
|
1.5446 -1.1088 -1.6284
|
|
-1.6276 -1.3785 -0.0565
|
|
Paramagnetic contribution to J (Hz):
|
|
1.0601 0.0397 0.5764
|
|
-1.4363 1.1741 1.4999
|
|
1.5639 1.2759 0.0475
|
|
Fermi-contact contribution to J (Hz):
|
|
0.0043 0.0000 0.0000
|
|
0.0000 0.0043 0.0000
|
|
0.0000 0.0000 0.0043
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0091 -0.0572 -0.0349
|
|
0.0133 0.0125 0.0042
|
|
-0.0166 0.0014 -0.0124
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0379 -0.0224 -0.0779
|
|
-0.0224 -0.1549 -0.0332
|
|
-0.0779 -0.0332 0.1170
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.0160 0.0116 -0.1923
|
|
0.0992 -0.0727 -0.1575
|
|
-0.1582 -0.1345 0.0999
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[19,22](DSO) -1.653 -1.781 1.160 iso= -0.758
|
|
J[19,22](PSO) 1.580 1.771 -1.069 iso= 0.761
|
|
J[19,22](FC) 0.004 0.004 0.004 iso= 0.004
|
|
J[19,22](SD) 0.009 -0.025 0.007 iso= -0.003
|
|
J[19,22](SD/FC) -0.038 -0.124 0.162 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[19,22](Total) -0.097 -0.155 0.264 iso= 0.004
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 19 NUCLEUS B = H 23
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3111
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-0.8311 0.0755 -0.3865
|
|
2.0491 0.3841 -1.5102
|
|
0.2614 0.3852 -1.1959
|
|
Paramagnetic contribution to J (Hz):
|
|
0.7850 0.0221 0.3679
|
|
-1.9525 -0.2764 1.4679
|
|
-0.2704 -0.3880 1.1379
|
|
Fermi-contact contribution to J (Hz):
|
|
0.0765 0.0000 0.0000
|
|
0.0000 0.0765 0.0000
|
|
0.0000 0.0000 0.0765
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0043 -0.0348 0.0612
|
|
0.0087 -0.0117 -0.0209
|
|
-0.0091 -0.0094 0.0081
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0090 0.0133 -0.0162
|
|
0.0133 -0.0057 0.0022
|
|
-0.0162 0.0022 -0.0033
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.0351 0.0761 0.0264
|
|
0.1185 0.1668 -0.0610
|
|
-0.0343 -0.0100 0.0232
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[19,23](DSO) -1.238 -1.496 1.091 iso= -0.548
|
|
J[19,23](PSO) 1.150 1.437 -0.941 iso= 0.549
|
|
J[19,23](FC) 0.077 0.077 0.077 iso= 0.077
|
|
J[19,23](SD) 0.028 -0.015 -0.021 iso= -0.003
|
|
J[19,23](SD/FC) -0.017 0.003 0.014 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[19,23](Total) 0.001 0.005 0.219 iso= 0.075
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 20 NUCLEUS B = H 21
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1019
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-4.6177 -0.0123 -0.2590
|
|
-0.4622 -4.7288 2.7870
|
|
-1.1149 2.1469 2.3380
|
|
Paramagnetic contribution to J (Hz):
|
|
4.3292 -0.0217 0.2498
|
|
0.4342 4.5995 -2.5132
|
|
1.0719 -1.7162 -2.0812
|
|
Fermi-contact contribution to J (Hz):
|
|
9.9390 0.0000 0.0000
|
|
0.0000 9.9390 0.0000
|
|
0.0000 0.0000 9.9390
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0461 0.0199 0.0023
|
|
-0.0071 -0.0736 -0.0616
|
|
0.0075 -0.0297 -0.0700
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.3480 -0.0443 0.0596
|
|
-0.0443 -0.6180 -0.5825
|
|
0.0596 -0.5825 0.2700
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
10.0446 -0.0584 0.0526
|
|
-0.0794 9.1182 -0.3703
|
|
0.0240 -0.1815 10.3957
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[20,21](DSO) -3.560 -4.276 0.828 iso= -2.336
|
|
J[20,21](PSO) 3.576 4.009 -0.737 iso= 2.283
|
|
J[20,21](FC) 9.939 9.939 9.939 iso= 9.939
|
|
J[20,21](SD) -0.090 0.042 -0.050 iso= -0.033
|
|
J[20,21](SD/FC) -0.807 0.328 0.480 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[20,21](Total) 9.058 10.042 10.459 iso= 9.853
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 20 NUCLEUS B = H 22
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4968
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
1.7595 -0.2205 -0.1838
|
|
-0.9347 3.5794 3.1445
|
|
0.5074 -2.8357 0.1272
|
|
Paramagnetic contribution to J (Hz):
|
|
-2.1145 0.1222 0.1919
|
|
0.8032 -2.8078 -3.2036
|
|
-0.5052 2.7860 -0.6516
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.6603 0.0000 0.0000
|
|
0.0000 -0.6603 0.0000
|
|
0.0000 0.0000 -0.6603
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0126 -0.0232 -0.0142
|
|
-0.0148 0.1358 -0.0664
|
|
0.0085 0.0471 0.1061
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.0927 -0.1637 -0.0036
|
|
-0.1637 0.6560 -0.0606
|
|
-0.0036 -0.0606 -0.5633
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-1.1206 -0.2851 -0.0096
|
|
-0.3100 0.9030 -0.1861
|
|
0.0071 -0.0632 -1.6419
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[20,22](DSO) 3.673 1.655 0.138 iso= 1.822
|
|
J[20,22](PSO) -2.896 -2.022 -0.656 iso= -1.858
|
|
J[20,22](FC) -0.660 -0.660 -0.660 iso= -0.660
|
|
J[20,22](SD) 0.137 -0.014 0.106 iso= 0.076
|
|
J[20,22](SD/FC) 0.673 -0.116 -0.557 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[20,22](Total) 0.928 -1.157 -1.630 iso= -0.620
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 20 NUCLEUS B = H 23
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7678
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-2.5377 -0.0890 -0.1376
|
|
-0.6595 0.0065 3.2821
|
|
-0.2164 1.0935 -1.5552
|
|
Paramagnetic contribution to J (Hz):
|
|
2.3977 0.0632 0.1447
|
|
0.6329 0.1532 -3.1737
|
|
0.2119 -1.0512 1.3249
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.3557 0.0000 0.0000
|
|
0.0000 -0.3557 0.0000
|
|
0.0000 0.0000 -0.3557
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0065 0.0043 -0.0017
|
|
-0.0000 0.0117 -0.0865
|
|
-0.0044 0.0590 0.0162
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.2915 0.0657 0.0825
|
|
0.0657 -0.2539 -0.1796
|
|
0.0825 -0.1796 -0.0377
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.1978 0.0442 0.0879
|
|
0.0391 -0.4382 -0.1576
|
|
0.0736 -0.0783 -0.6075
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[20,23](DSO) -2.558 -1.951 0.423 iso= -1.362
|
|
J[20,23](PSO) 2.416 1.983 -0.523 iso= 1.292
|
|
J[20,23](FC) -0.356 -0.356 -0.356 iso= -0.356
|
|
J[20,23](SD) 0.006 0.023 0.006 iso= 0.011
|
|
J[20,23](SD/FC) 0.311 -0.077 -0.234 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[20,23](Total) -0.181 -0.378 -0.685 iso= -0.414
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 21 NUCLEUS B = H 22
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1106
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-5.0790 0.0108 0.1061
|
|
0.0275 -5.3239 -2.7317
|
|
0.0302 -1.7070 1.6163
|
|
Paramagnetic contribution to J (Hz):
|
|
4.7765 -0.0228 -0.0935
|
|
-0.0303 5.1406 2.1396
|
|
-0.0204 1.2600 -2.1940
|
|
Fermi-contact contribution to J (Hz):
|
|
18.0595 0.0000 0.0000
|
|
0.0000 18.0595 0.0000
|
|
0.0000 0.0000 18.0595
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0455 -0.0053 -0.0076
|
|
-0.0141 0.4810 0.0477
|
|
-0.0003 0.0364 0.2505
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.4287 0.0321 -0.0071
|
|
0.0321 -1.2943 0.4989
|
|
-0.0071 0.4989 0.8657
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
18.1401 0.0149 -0.0022
|
|
0.0152 17.0629 -0.0456
|
|
0.0024 0.0882 18.5980
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[21,22](DSO) -5.253 -5.079 1.545 iso= -2.929
|
|
J[21,22](PSO) 5.086 4.776 -2.139 iso= 2.574
|
|
J[21,22](FC) 18.060 18.060 18.060 iso= 18.060
|
|
J[21,22](SD) 0.480 -0.046 0.252 iso= 0.229
|
|
J[21,22](SD/FC) -1.310 0.429 0.881 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[21,22](Total) 17.062 18.140 18.598 iso= 17.934
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 21 NUCLEUS B = H 23
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4608
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.4650 -0.0250 0.1364
|
|
-0.0361 1.6302 -6.9623
|
|
-0.0130 0.2894 -1.3138
|
|
Paramagnetic contribution to J (Hz):
|
|
0.9856 0.0047 -0.1253
|
|
0.0162 -1.2742 6.2975
|
|
0.0301 -1.5321 0.6861
|
|
Fermi-contact contribution to J (Hz):
|
|
10.7333 0.0000 0.0000
|
|
0.0000 10.7333 0.0000
|
|
0.0000 0.0000 10.7333
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.1674 -0.0127 0.0108
|
|
-0.0114 0.0970 -0.5293
|
|
-0.0051 0.3772 0.0130
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.1302 0.0091 -0.0065
|
|
0.0091 -0.2145 0.2869
|
|
-0.0065 0.2869 0.0843
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
10.2167 -0.0239 0.0154
|
|
-0.0222 10.9718 -0.9072
|
|
0.0055 -0.5786 10.2029
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[21,23](DSO) -3.484 -1.466 3.801 iso= -0.383
|
|
J[21,23](PSO) 2.275 0.986 -2.864 iso= 0.132
|
|
J[21,23](FC) 10.733 10.733 10.733 iso= 10.733
|
|
J[21,23](SD) -0.032 -0.168 0.142 iso= -0.019
|
|
J[21,23](SD/FC) 0.258 0.130 -0.389 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[21,23](Total) 9.751 10.216 11.424 iso= 10.464
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 22 NUCLEUS B = H 23
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8796
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-6.5797 0.0208 -0.1435
|
|
0.0886 -5.6304 11.4184
|
|
0.0242 1.9552 2.5179
|
|
Paramagnetic contribution to J (Hz):
|
|
5.3542 -0.0546 0.1282
|
|
-0.1076 6.1784 -9.5871
|
|
-0.0085 -1.4242 -0.5926
|
|
Fermi-contact contribution to J (Hz):
|
|
2.8126 0.0000 0.0000
|
|
0.0000 2.8126 0.0000
|
|
0.0000 0.0000 2.8126
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.1784 -0.0156 -0.0098
|
|
-0.0090 0.6582 0.9170
|
|
0.0151 -1.1331 0.5344
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
3.5443 0.0836 -0.0280
|
|
0.0836 -2.0400 0.3604
|
|
-0.0280 0.3604 -1.5042
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
4.9529 0.0341 -0.0531
|
|
0.0555 1.9788 3.1087
|
|
0.0029 -0.2417 3.7681
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[22,23](DSO) -8.279 -6.575 5.161 iso= -3.231
|
|
J[22,23](PSO) 8.356 5.350 -2.766 iso= 3.647
|
|
J[22,23](FC) 2.813 2.813 2.813 iso= 2.813
|
|
J[22,23](SD) 0.702 -0.178 0.491 iso= 0.338
|
|
J[22,23](SD/FC) -2.178 3.544 -1.366 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[22,23](Total) 1.413 4.953 4.333 iso= 3.567
|
|
|
|
|
|
|
|
-----------------------------------------------------------------------------
|
|
SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz)
|
|
-----------------------------------------------------------------------------
|
|
10 H 11 H 12 H 13 H 14 H 15 H
|
|
10 H 0.000 3.152 11.632 -1.510 0.045 0.295
|
|
11 H 3.152 0.000 18.864 -1.978 0.064 0.126
|
|
12 H 11.632 18.864 0.000 5.318 -0.132 -0.198
|
|
13 H -1.510 -1.978 5.318 0.000 4.889 11.652
|
|
14 H 0.045 0.064 -0.132 4.889 0.000 -18.729
|
|
15 H 0.295 0.126 -0.198 11.652 -18.729 0.000
|
|
16 H 0.000 0.000 0.048 -0.646 5.898 2.201
|
|
17 H 0.000 0.000 0.000 0.176 -1.690 -3.260
|
|
18 H 0.000 0.050 0.000 -0.060 1.063 3.619
|
|
19 H 0.000 0.023 -0.019 -0.246 3.592 6.636
|
|
20 H -0.031 -0.093 -0.635 11.189 -0.153 -0.272
|
|
21 H 0.004 0.155 0.044 -0.205 0.007 0.044
|
|
22 H 0.016 -0.011 0.000 0.131 0.000 0.000
|
|
23 H 0.000 -0.080 0.000 0.049 0.000 0.000
|
|
16 H 17 H 18 H 19 H 20 H 21 H
|
|
10 H 0.000 0.000 0.000 0.000 -0.031 0.004
|
|
11 H 0.000 0.000 0.050 0.023 -0.093 0.155
|
|
12 H 0.048 0.000 0.000 -0.019 -0.635 0.044
|
|
13 H -0.646 0.176 -0.060 -0.246 11.189 -0.205
|
|
14 H 5.898 -1.690 1.063 3.592 -0.153 0.007
|
|
15 H 2.201 -3.260 3.619 6.636 -0.272 0.044
|
|
16 H 0.000 10.269 -1.667 -3.243 0.064 0.000
|
|
17 H 10.269 0.000 5.585 2.283 -0.604 0.000
|
|
18 H -1.667 5.585 0.000 -19.089 5.872 -0.260
|
|
19 H -3.243 2.283 -19.089 0.000 11.235 -0.185
|
|
20 H 0.064 -0.604 5.872 11.235 0.000 9.853
|
|
21 H 0.000 0.000 -0.260 -0.185 9.853 0.000
|
|
22 H 0.000 0.000 0.120 0.004 -0.620 17.934
|
|
23 H 0.000 0.000 0.114 0.075 -0.414 10.464
|
|
22 H 23 H
|
|
10 H 0.016 0.000
|
|
11 H -0.011 -0.080
|
|
12 H 0.000 0.000
|
|
13 H 0.131 0.049
|
|
14 H 0.000 0.000
|
|
15 H 0.000 0.000
|
|
16 H 0.000 0.000
|
|
17 H 0.000 0.000
|
|
18 H 0.120 0.114
|
|
19 H 0.004 0.075
|
|
20 H -0.620 -0.414
|
|
21 H 17.934 10.464
|
|
22 H 0.000 3.567
|
|
23 H 3.567 0.000
|
|
|
|
NMR spin-spin coupling calculation done in 10.1 sec
|
|
|
|
Maximum memory used throughout the entire PROP-calculation: 223.8 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 ... 281.875 sec (= 4.698 min)
|
|
Startup calculation ... 7.763 sec (= 0.129 min) 2.8 %
|
|
SCF iterations ... 92.096 sec (= 1.535 min) 32.7 %
|
|
Property integrals ... 10.465 sec (= 0.174 min) 3.7 %
|
|
SCF Response ... 160.410 sec (= 2.674 min) 56.9 %
|
|
Property calculations ... 11.141 sec (= 0.186 min) 4.0 %
|
|
****ORCA TERMINATED NORMALLY****
|
|
TOTAL RUN TIME: 0 days 0 hours 4 minutes 42 seconds 681 msec
|