4863 lines
207 KiB
Plaintext
4863 lines
207 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 Jun 11 11:59:43 2026
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* Host name: algochem-pc1
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* Process ID: 52062
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* Working dir.: /home/kilian/NMRProject/TMS
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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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Si 0.000000 -0.000000 -0.000000
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C 1.094446 1.094446 1.094446
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H 1.749078 1.749078 0.482207
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H 1.749078 0.482207 1.749078
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H 0.482206 1.749078 1.749078
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C -1.094446 -1.094446 1.094446
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H -1.749078 -0.482207 1.749078
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H -1.749078 -1.749078 0.482207
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H -0.482207 -1.749078 1.749078
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C 1.094446 -1.094446 -1.094446
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H 0.482207 -1.749078 -1.749078
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H 1.749078 -0.482207 -1.749078
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H 1.749078 -1.749078 -0.482207
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C -1.094446 1.094446 -1.094446
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H -1.749078 0.482207 -1.749078
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H -1.749078 1.749078 -0.482207
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H -0.482207 1.749078 -1.749078
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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 Si 14.0000 0 28.086 0.000000 -0.000000 -0.000000
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1 C 6.0000 0 12.011 2.068203 2.068203 2.068203
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2 H 1.0000 0 1.008 3.305278 3.305278 0.911239
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3 H 1.0000 0 1.008 3.305278 0.911239 3.305278
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4 H 1.0000 0 1.008 0.911237 3.305278 3.305278
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5 C 6.0000 0 12.011 -2.068203 -2.068203 2.068203
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6 H 1.0000 0 1.008 -3.305278 -0.911239 3.305278
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7 H 1.0000 0 1.008 -3.305278 -3.305278 0.911239
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8 H 1.0000 0 1.008 -0.911239 -3.305278 3.305278
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9 C 6.0000 0 12.011 2.068203 -2.068203 -2.068203
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10 H 1.0000 0 1.008 0.911239 -3.305278 -3.305278
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11 H 1.0000 0 1.008 3.305278 -0.911239 -3.305278
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12 H 1.0000 0 1.008 3.305278 -3.305278 -0.911239
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13 C 6.0000 0 12.011 -2.068203 2.068203 -2.068203
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14 H 1.0000 0 1.008 -3.305278 0.911239 -3.305278
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15 H 1.0000 0 1.008 -3.305278 3.305278 -0.911239
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16 H 1.0000 0 1.008 -0.911239 3.305278 -3.305278
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--------------------------------
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INTERNAL COORDINATES (ANGSTROEM)
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--------------------------------
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Si 0 0 0 0.000000000000 0.00000000 0.00000000
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C 1 0 0 1.895636078141 0.00000000 0.00000000
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H 2 1 0 1.109920134050 111.25832471 0.00000000
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H 2 1 3 1.109920134050 111.25832471 240.00000000
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H 2 1 3 1.109920685656 111.25828165 120.00000000
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C 1 2 3 1.895636078141 109.47122063 180.00000085
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H 6 1 2 1.109920134050 111.25832471 60.00000000
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H 6 1 2 1.109920134050 111.25832471 180.00000085
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H 6 1 2 1.109920134050 111.25832471 300.00000000
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C 1 2 3 1.895636078141 109.47122063 60.00000000
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H 10 1 2 1.109920134050 111.25832471 180.00000085
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H 10 1 2 1.109920134050 111.25832471 300.00000000
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H 10 1 2 1.109920134050 111.25832471 60.00000000
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C 1 2 3 1.895636078141 109.47122063 300.00000000
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H 14 1 2 1.109920134050 111.25832471 179.99999915
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H 14 1 2 1.109920134050 111.25832471 300.00000000
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H 14 1 2 1.109920134050 111.25832471 60.00000000
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---------------------------
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INTERNAL COORDINATES (A.U.)
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---------------------------
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Si 0 0 0 0.000000000000 0.00000000 0.00000000
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C 1 0 0 3.582233037266 0.00000000 0.00000000
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H 2 1 0 2.097445083879 111.25832471 0.00000000
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H 2 1 3 2.097445083879 111.25832471 240.00000000
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H 2 1 3 2.097446126265 111.25828165 120.00000000
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C 1 2 3 3.582233037266 109.47122063 180.00000085
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H 6 1 2 2.097445083879 111.25832471 60.00000000
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H 6 1 2 2.097445083879 111.25832471 180.00000085
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H 6 1 2 2.097445083879 111.25832471 300.00000000
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C 1 2 3 3.582233037266 109.47122063 60.00000000
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H 10 1 2 2.097445083879 111.25832471 180.00000085
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H 10 1 2 2.097445083879 111.25832471 300.00000000
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H 10 1 2 2.097445083879 111.25832471 60.00000000
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C 1 2 3 3.582233037266 109.47122063 300.00000000
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H 14 1 2 2.097445083879 111.25832471 179.99999915
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H 14 1 2 2.097445083879 111.25832471 300.00000000
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H 14 1 2 2.097445083879 111.25832471 60.00000000
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---------------------
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BASIS SET INFORMATION
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---------------------
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There are 3 groups of distinct atoms
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Group 1 Type Si : 19s14p5d3f1g contracted to 9s7p5d3f1g pattern {841111111/6311111/11111/111/1}
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Group 2 Type C : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1}
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Group 3 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1}
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Atom 0Si basis set group => 1
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Atom 1C basis set group => 2
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Atom 2H basis set group => 3
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Atom 3H basis set group => 3
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Atom 4H basis set group => 3
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Atom 5C basis set group => 2
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Atom 6H basis set group => 3
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Atom 7H basis set group => 3
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Atom 8H basis set group => 3
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Atom 9C basis set group => 2
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Atom 10H basis set group => 3
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Atom 11H basis set group => 3
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Atom 12H basis set group => 3
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Atom 13C basis set group => 2
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Atom 14H basis set group => 3
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Atom 15H basis set group => 3
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Atom 16H basis set group => 3
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---------------------------------
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AUXILIARY/J BASIS SET INFORMATION
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---------------------------------
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There are 3 groups of distinct atoms
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Group 1 Type Si : 24s22p21d13f12g8h contracted to 24s22p21d13f12g8h pattern {111111111111111111111111/1111111111111111111111/111111111111111111111/1111111111111/111111111111/11111111}
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Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
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Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
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Atom 0Si basis set group => 1
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Atom 1C basis set group => 2
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Atom 2H basis set group => 3
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Atom 3H basis set group => 3
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Atom 4H basis set group => 3
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Atom 5C basis set group => 2
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Atom 6H basis set group => 3
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Atom 7H basis set group => 3
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Atom 8H basis set group => 3
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Atom 9C basis set group => 2
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Atom 10H basis set group => 3
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Atom 11H basis set group => 3
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Atom 12H basis set group => 3
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Atom 13C basis set group => 2
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Atom 14H basis set group => 3
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Atom 15H basis set group => 3
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Atom 16H basis set group => 3
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---------------------------------
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AUXILIARY/C BASIS SET INFORMATION
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---------------------------------
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There are 3 groups of distinct atoms
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Group 1 Type Si : 24s22p21d13f12g8h contracted to 24s22p21d13f12g8h pattern {111111111111111111111111/1111111111111111111111/111111111111111111111/1111111111111/111111111111/11111111}
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Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
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Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
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Atom 0Si basis set group => 1
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Atom 1C basis set group => 2
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Atom 2H basis set group => 3
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Atom 3H basis set group => 3
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Atom 4H basis set group => 3
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Atom 5C basis set group => 2
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Atom 6H basis set group => 3
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Atom 7H basis set group => 3
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Atom 8H basis set group => 3
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Atom 9C basis set group => 2
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Atom 10H basis set group => 3
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Atom 11H basis set group => 3
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Atom 12H basis set group => 3
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Atom 13C basis set group => 2
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|
Atom 14H basis set group => 3
|
|
Atom 15H basis set group => 3
|
|
Atom 16H basis set group => 3
|
|
----------------------------------
|
|
AUXILIARY/JK BASIS SET INFORMATION
|
|
----------------------------------
|
|
There are 3 groups of distinct atoms
|
|
|
|
Group 1 Type Si : 24s22p21d13f12g8h contracted to 24s22p21d13f12g8h pattern {111111111111111111111111/1111111111111111111111/111111111111111111111/1111111111111/111111111111/11111111}
|
|
Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
|
|
Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
|
|
|
|
Atom 0Si basis set group => 1
|
|
Atom 1C basis set group => 2
|
|
Atom 2H basis set group => 3
|
|
Atom 3H basis set group => 3
|
|
Atom 4H basis set group => 3
|
|
Atom 5C basis set group => 2
|
|
Atom 6H basis set group => 3
|
|
Atom 7H basis set group => 3
|
|
Atom 8H basis set group => 3
|
|
Atom 9C basis set group => 2
|
|
Atom 10H basis set group => 3
|
|
Atom 11H basis set group => 3
|
|
Atom 12H basis set group => 3
|
|
Atom 13C basis set group => 2
|
|
Atom 14H basis set group => 3
|
|
Atom 15H basis set group => 3
|
|
Atom 16H basis set group => 3
|
|
---------------------------------
|
|
AUXILIARY/X BASIS SET INFORMATION
|
|
---------------------------------
|
|
There are 3 groups of distinct atoms
|
|
|
|
Group 1 Type Si : 24s22p21d13f12g8h contracted to 24s22p21d13f12g8h pattern {111111111111111111111111/1111111111111111111111/111111111111111111111/1111111111111/111111111111/11111111}
|
|
Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
|
|
Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
|
|
|
|
Atom 0Si basis set group => 1
|
|
Atom 1C basis set group => 2
|
|
Atom 2H basis set group => 3
|
|
Atom 3H basis set group => 3
|
|
Atom 4H basis set group => 3
|
|
Atom 5C basis set group => 2
|
|
Atom 6H basis set group => 3
|
|
Atom 7H basis set group => 3
|
|
Atom 8H basis set group => 3
|
|
Atom 9C basis set group => 2
|
|
Atom 10H basis set group => 3
|
|
Atom 11H basis set group => 3
|
|
Atom 12H basis set group => 3
|
|
Atom 13C basis set group => 2
|
|
Atom 14H basis set group => 3
|
|
Atom 15H basis set group => 3
|
|
Atom 16H basis set group => 3
|
|
|
|
|
|
************************************************************
|
|
* 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 ... 17
|
|
Number of basis functions ... 941
|
|
Number of shells ... 305
|
|
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 ... 4758
|
|
# of shells in Aux-J ... 1128
|
|
Maximum angular momentum in Aux-J ... 5
|
|
Auxiliary J/K fitting basis ... AVAILABLE
|
|
# of basis functions in Aux-JK ... 4758
|
|
# of shells in Aux-JK ... 1128
|
|
Maximum angular momentum in Aux-JK ... 5
|
|
Auxiliary Correlation fitting basis ... AVAILABLE
|
|
# of basis functions in Aux-C ... 4758
|
|
# of shells in Aux-C ... 1128
|
|
Maximum angular momentum in Aux-C ... 5
|
|
Auxiliary 'external' fitting basis ... NOT available
|
|
|
|
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 305
|
|
=> 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 ... 46665
|
|
Shell pairs after pre-screening ... 33979
|
|
Total number of primitive shell pairs ... 89501
|
|
Primitive shell pairs kept ... 51941
|
|
la=0 lb=0: 5303 shell pairs
|
|
la=1 lb=0: 8407 shell pairs
|
|
la=1 lb=1: 3390 shell pairs
|
|
la=2 lb=0: 5073 shell pairs
|
|
la=2 lb=1: 4051 shell pairs
|
|
la=2 lb=2: 1239 shell pairs
|
|
la=3 lb=0: 2247 shell pairs
|
|
la=3 lb=1: 1797 shell pairs
|
|
la=3 lb=2: 1051 shell pairs
|
|
la=3 lb=3: 242 shell pairs
|
|
la=4 lb=0: 453 shell pairs
|
|
la=4 lb=1: 367 shell pairs
|
|
la=4 lb=2: 233 shell pairs
|
|
la=4 lb=3: 111 shell pairs
|
|
la=4 lb=4: 15 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 941 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 48.65
|
|
MB left = 4047.35
|
|
MB needed = 13.53
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.6 sec)
|
|
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.6 sec)
|
|
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.6 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 243.543215340675 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 5.634e-05
|
|
Time for diagonalization ... 0.108 sec
|
|
Threshold for overlap eigenvalues ... 1.000e-07
|
|
Number of eigenvalues below threshold ... 0
|
|
Time for construction of square roots ... 0.050 sec
|
|
Total time needed ... 0.162 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.
|
|
Core-polarized basis detected: some atoms will have their core
|
|
angular grid increased.
|
|
|
|
Total number of grid points ... 75820
|
|
Total number of batches ... 1193
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 4460
|
|
Grids setup in 0.2 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 2.6 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 92.3 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
-------------------------------------------------------------------------------
|
|
ORCA GUESS
|
|
Start orbitals & Density for SCF / CASSCF
|
|
-------------------------------------------------------------------------------
|
|
|
|
------------
|
|
SCF SETTINGS
|
|
------------
|
|
Hamiltonian:
|
|
Density Functional Method .... DFT(GTOs)
|
|
Exchange Functional Exchange .... PBE
|
|
PBE kappa parameter XKappa .... 0.804000
|
|
PBE mue parameter XMuePBE .... 0.219520
|
|
Correlation Functional Correlation .... PBE
|
|
PBE beta parameter CBetaPBE .... 0.066725
|
|
LDA part of GGA corr. LDAOpt .... PW91-LDA
|
|
Gradients option PostSCFGGA .... off
|
|
NL short-range parameter .... 6.400000
|
|
RI-approximation to the Coulomb term is turned on
|
|
Number of AuxJ basis functions .... 4758
|
|
|
|
|
|
General Settings:
|
|
Integral files IntName .... orca_sscc
|
|
Hartree-Fock type HFTyp .... RHF
|
|
Total Charge Charge .... 0
|
|
Multiplicity Mult .... 1
|
|
Number of Electrons NEL .... 50
|
|
Basis Dimension Dim .... 941
|
|
Nuclear Repulsion ENuc .... 243.5432153407 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 ( 0.1 sec)
|
|
Making the grid ... done ( 0.1 sec)
|
|
Mapping shells ... done
|
|
Starting the XC term evaluation ... done ( 0.1 sec)
|
|
promolecular density results
|
|
# of electrons = 49.997186352
|
|
EX = -44.176831620
|
|
EC = -1.649630344
|
|
EX+EC = -45.826461964
|
|
Transforming the Hamiltonian ... done ( 0.1 sec)
|
|
Diagonalizing the Hamiltonian ... done ( 0.1 sec)
|
|
Back transforming the eigenvectors ... done ( 0.0 sec)
|
|
Now organizing SCF variables ... done
|
|
------------------
|
|
INITIAL GUESS DONE ( 0.5 sec)
|
|
------------------
|
|
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
|
|
Finished Guess after 1.1 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 78.5 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
|
|
-------------------------------------------------------------------------------------------
|
|
ORCA LEAN-SCF
|
|
memory conserving SCF solver
|
|
-------------------------------------------------------------------------------------------
|
|
|
|
----------------------------------------D-I-I-S--------------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
|
|
-------------------------------------------------------------------------------------------
|
|
*** Starting incremental Fock matrix formation ***
|
|
1 -448.1203952523218277 0.00e+00 9.92e-04 4.54e-02 2.17e-01 0.700 2.1
|
|
2 -448.2730636936004203 -1.53e-01 6.93e-04 2.58e-02 9.60e-02 0.700 2.2
|
|
***Turning on AO-DIIS***
|
|
3 -448.3231410477634427 -5.01e-02 2.69e-04 6.33e-03 5.41e-02 0.700 1.9
|
|
4 -448.3514811937830018 -2.83e-02 4.21e-04 7.11e-03 3.76e-02 0.000 1.9
|
|
5 -448.4174718064625722 -6.60e-02 1.26e-04 3.57e-03 1.23e-02 0.000 1.9
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
6 -448.4187337807982203 -1.26e-03 5.86e-05 1.33e-03 3.16e-03 2.1
|
|
*** Restarting incremental Fock matrix formation ***
|
|
7 -448.4188468495372035 -1.13e-04 7.52e-05 1.72e-03 4.00e-04 1.9
|
|
8 -448.4188454651907705 1.38e-06 1.52e-05 5.64e-04 5.33e-04 1.7
|
|
9 -448.4188595917337352 -1.41e-05 7.24e-06 1.06e-04 4.89e-05 1.6
|
|
10 -448.4188596114784104 -1.97e-08 1.71e-06 1.44e-04 6.42e-05 1.6
|
|
11 -448.4188595774104442 3.41e-08 1.88e-06 3.90e-05 1.62e-05 1.5
|
|
12 -448.4188599332824197 -3.56e-07 6.46e-07 1.32e-05 4.60e-06 1.5
|
|
13 -448.4188597383640627 1.95e-07 6.12e-07 4.75e-05 7.00e-07 1.4
|
|
*** Gradient check signals convergence ***
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 13 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -448.41885982177610 Eh -12202.09752 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 243.54321534067518 Eh 6627.14781 eV
|
|
Electronic Energy : -691.96207516245124 Eh -18829.24533 eV
|
|
One Electron Energy: -1097.93245319518178 Eh -29876.26093 eV
|
|
Two Electron Energy: 405.97037803273054 Eh 11047.01561 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -890.26782628617070 Eh -24225.41915 eV
|
|
Kinetic Energy : 441.84896646439461 Eh 12023.32163 eV
|
|
Virial Ratio : 2.01486909296168
|
|
|
|
DFT components:
|
|
N(Alpha) : 25.000326863805 electrons
|
|
N(Beta) : 25.000326863805 electrons
|
|
N(Total) : 50.000653727609 electrons
|
|
E(X) : -44.934615620322 Eh
|
|
E(C) : -1.657739578962 Eh
|
|
E(XC) : -46.592355199284 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... -1.9492e-07 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 4.7455e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 6.1199e-07 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 3.1575e-03 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 6.9958e-07 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 5.5004e-07 Tolerance : 1.0000e-05
|
|
|
|
|
|
----------------
|
|
ORBITAL ENERGIES
|
|
----------------
|
|
|
|
NO OCC E(Eh) E(eV)
|
|
0 2.0000 -65.203957 -1774.2899
|
|
1 2.0000 -9.862970 -268.3851
|
|
2 2.0000 -9.862970 -268.3851
|
|
3 2.0000 -9.862970 -268.3851
|
|
4 2.0000 -9.862970 -268.3851
|
|
5 2.0000 -5.025424 -136.7487
|
|
6 2.0000 -3.431871 -93.3860
|
|
7 2.0000 -3.431871 -93.3860
|
|
8 2.0000 -3.431871 -93.3860
|
|
9 2.0000 -0.645731 -17.5712
|
|
10 2.0000 -0.604920 -16.4607
|
|
11 2.0000 -0.604920 -16.4607
|
|
12 2.0000 -0.604920 -16.4607
|
|
13 2.0000 -0.406073 -11.0498
|
|
14 2.0000 -0.364124 -9.9083
|
|
15 2.0000 -0.364124 -9.9083
|
|
16 2.0000 -0.364124 -9.9083
|
|
17 2.0000 -0.349564 -9.5121
|
|
18 2.0000 -0.349564 -9.5121
|
|
19 2.0000 -0.332507 -9.0480
|
|
20 2.0000 -0.332507 -9.0480
|
|
21 2.0000 -0.332507 -9.0480
|
|
22 2.0000 -0.258029 -7.0213
|
|
23 2.0000 -0.258029 -7.0213
|
|
24 2.0000 -0.258029 -7.0213
|
|
25 0.0000 -0.019956 -0.5430
|
|
26 0.0000 0.012419 0.3379
|
|
27 0.0000 0.012419 0.3379
|
|
28 0.0000 0.012420 0.3380
|
|
29 0.0000 0.030467 0.8291
|
|
30 0.0000 0.030467 0.8291
|
|
31 0.0000 0.030468 0.8291
|
|
32 0.0000 0.057290 1.5589
|
|
33 0.0000 0.057290 1.5589
|
|
34 0.0000 0.063229 1.7206
|
|
35 0.0000 0.078552 2.1375
|
|
*Only the first 10 virtual orbitals were printed.
|
|
|
|
********************************
|
|
* MULLIKEN POPULATION ANALYSIS *
|
|
********************************
|
|
|
|
-----------------------
|
|
MULLIKEN ATOMIC CHARGES
|
|
-----------------------
|
|
0 Si: 0.398752
|
|
1 C : -0.392324
|
|
2 H : 0.097535
|
|
3 H : 0.097544
|
|
4 H : 0.097561
|
|
5 C : -0.392338
|
|
6 H : 0.097560
|
|
7 H : 0.097574
|
|
8 H : 0.097512
|
|
9 C : -0.392349
|
|
10 H : 0.097551
|
|
11 H : 0.097561
|
|
12 H : 0.097547
|
|
13 C : -0.392347
|
|
14 H : 0.097550
|
|
15 H : 0.097557
|
|
16 H : 0.097555
|
|
Sum of atomic charges: 0.0000000
|
|
|
|
--------------------------------
|
|
MULLIKEN REDUCED ORBITAL CHARGES
|
|
--------------------------------
|
|
0 Sis : 5.109570 s : 5.109570
|
|
pz : 2.676781 p : 8.030341
|
|
px : 2.676775
|
|
py : 2.676785
|
|
dz2 : 0.052582 d : 0.419056
|
|
dxz : 0.104632
|
|
dyz : 0.104629
|
|
dx2y2 : 0.052582
|
|
dxy : 0.104631
|
|
f0 : 0.003424 f : 0.038697
|
|
f+1 : 0.006368
|
|
f-1 : 0.006368
|
|
f+2 : 0.008134
|
|
f-2 : 0.004023
|
|
f+3 : 0.005190
|
|
f-3 : 0.005190
|
|
g0 : 0.000189 g : 0.003583
|
|
g+1 : 0.000296
|
|
g-1 : 0.000296
|
|
g+2 : 0.000189
|
|
g-2 : 0.000778
|
|
g+3 : 0.000709
|
|
g-3 : 0.000709
|
|
g+4 : 0.000189
|
|
g-4 : 0.000227
|
|
|
|
1 C s : 3.267313 s : 3.267313
|
|
pz : 1.025356 p : 3.076053
|
|
px : 1.025348
|
|
py : 1.025348
|
|
dz2 : 0.002725 d : 0.046384
|
|
dxz : 0.013645
|
|
dyz : 0.013645
|
|
dx2y2 : 0.002725
|
|
dxy : 0.013644
|
|
f0 : 0.000226 f : 0.002270
|
|
f+1 : 0.000183
|
|
f-1 : 0.000183
|
|
f+2 : 0.000157
|
|
f-2 : 0.001122
|
|
f+3 : 0.000200
|
|
f-3 : 0.000200
|
|
g0 : 0.000018 g : 0.000305
|
|
g+1 : 0.000012
|
|
g-1 : 0.000012
|
|
g+2 : 0.000001
|
|
g-2 : 0.000090
|
|
g+3 : 0.000079
|
|
g-3 : 0.000079
|
|
g+4 : 0.000013
|
|
g-4 : 0.000001
|
|
|
|
2 H s : 0.847181 s : 0.847181
|
|
pz : 0.017596 p : 0.050671
|
|
px : 0.016538
|
|
py : 0.016537
|
|
dz2 : 0.001163 d : 0.004566
|
|
dxz : 0.000762
|
|
dyz : 0.000762
|
|
dx2y2 : 0.001092
|
|
dxy : 0.000787
|
|
f0 : 0.000003 f : 0.000047
|
|
f+1 : 0.000009
|
|
f-1 : 0.000009
|
|
f+2 : 0.000011
|
|
f-2 : 0.000004
|
|
f+3 : 0.000005
|
|
f-3 : 0.000005
|
|
|
|
3 H s : 0.847172 s : 0.847172
|
|
pz : 0.016537 p : 0.050670
|
|
px : 0.016537
|
|
py : 0.017596
|
|
dz2 : 0.001109 d : 0.004566
|
|
dxz : 0.000787
|
|
dyz : 0.000762
|
|
dx2y2 : 0.001145
|
|
dxy : 0.000762
|
|
f0 : 0.000002 f : 0.000047
|
|
f+1 : 0.000008
|
|
f-1 : 0.000008
|
|
f+2 : 0.000012
|
|
f-2 : 0.000004
|
|
f+3 : 0.000007
|
|
f-3 : 0.000006
|
|
|
|
4 H s : 0.847156 s : 0.847156
|
|
pz : 0.016538 p : 0.050670
|
|
px : 0.017595
|
|
py : 0.016537
|
|
dz2 : 0.001109 d : 0.004566
|
|
dxz : 0.000762
|
|
dyz : 0.000787
|
|
dx2y2 : 0.001145
|
|
dxy : 0.000762
|
|
f0 : 0.000002 f : 0.000047
|
|
f+1 : 0.000008
|
|
f-1 : 0.000008
|
|
f+2 : 0.000012
|
|
f-2 : 0.000004
|
|
f+3 : 0.000006
|
|
f-3 : 0.000007
|
|
|
|
5 C s : 3.267328 s : 3.267328
|
|
pz : 1.025341 p : 3.076051
|
|
px : 1.025364
|
|
py : 1.025346
|
|
dz2 : 0.002725 d : 0.046384
|
|
dxz : 0.013645
|
|
dyz : 0.013646
|
|
dx2y2 : 0.002724
|
|
dxy : 0.013645
|
|
f0 : 0.000226 f : 0.002270
|
|
f+1 : 0.000183
|
|
f-1 : 0.000183
|
|
f+2 : 0.000157
|
|
f-2 : 0.001122
|
|
f+3 : 0.000200
|
|
f-3 : 0.000200
|
|
g0 : 0.000018 g : 0.000305
|
|
g+1 : 0.000012
|
|
g-1 : 0.000012
|
|
g+2 : 0.000001
|
|
g-2 : 0.000090
|
|
g+3 : 0.000079
|
|
g-3 : 0.000079
|
|
g+4 : 0.000013
|
|
g-4 : 0.000001
|
|
|
|
6 H s : 0.847158 s : 0.847158
|
|
pz : 0.016536 p : 0.050669
|
|
px : 0.016537
|
|
py : 0.017596
|
|
dz2 : 0.001109 d : 0.004566
|
|
dxz : 0.000787
|
|
dyz : 0.000762
|
|
dx2y2 : 0.001145
|
|
dxy : 0.000762
|
|
f0 : 0.000002 f : 0.000047
|
|
f+1 : 0.000008
|
|
f-1 : 0.000008
|
|
f+2 : 0.000012
|
|
f-2 : 0.000004
|
|
f+3 : 0.000007
|
|
f-3 : 0.000006
|
|
|
|
7 H s : 0.847145 s : 0.847145
|
|
pz : 0.017595 p : 0.050669
|
|
px : 0.016538
|
|
py : 0.016536
|
|
dz2 : 0.001163 d : 0.004566
|
|
dxz : 0.000762
|
|
dyz : 0.000762
|
|
dx2y2 : 0.001091
|
|
dxy : 0.000787
|
|
f0 : 0.000003 f : 0.000047
|
|
f+1 : 0.000009
|
|
f-1 : 0.000009
|
|
f+2 : 0.000011
|
|
f-2 : 0.000004
|
|
f+3 : 0.000005
|
|
f-3 : 0.000005
|
|
|
|
8 H s : 0.847204 s : 0.847204
|
|
pz : 0.016537 p : 0.050671
|
|
px : 0.017596
|
|
py : 0.016537
|
|
dz2 : 0.001109 d : 0.004566
|
|
dxz : 0.000762
|
|
dyz : 0.000787
|
|
dx2y2 : 0.001145
|
|
dxy : 0.000762
|
|
f0 : 0.000002 f : 0.000047
|
|
f+1 : 0.000008
|
|
f-1 : 0.000008
|
|
f+2 : 0.000012
|
|
f-2 : 0.000004
|
|
f+3 : 0.000006
|
|
f-3 : 0.000007
|
|
|
|
9 C s : 3.267324 s : 3.267324
|
|
pz : 1.025354 p : 3.076065
|
|
px : 1.025359
|
|
py : 1.025352
|
|
dz2 : 0.002725 d : 0.046386
|
|
dxz : 0.013645
|
|
dyz : 0.013646
|
|
dx2y2 : 0.002725
|
|
dxy : 0.013646
|
|
f0 : 0.000226 f : 0.002270
|
|
f+1 : 0.000183
|
|
f-1 : 0.000183
|
|
f+2 : 0.000157
|
|
f-2 : 0.001122
|
|
f+3 : 0.000200
|
|
f-3 : 0.000200
|
|
g0 : 0.000018 g : 0.000305
|
|
g+1 : 0.000012
|
|
g-1 : 0.000012
|
|
g+2 : 0.000001
|
|
g-2 : 0.000090
|
|
g+3 : 0.000079
|
|
g-3 : 0.000079
|
|
g+4 : 0.000013
|
|
g-4 : 0.000001
|
|
|
|
10 H s : 0.847164 s : 0.847164
|
|
pz : 0.016538 p : 0.050671
|
|
px : 0.017596
|
|
py : 0.016537
|
|
dz2 : 0.001109 d : 0.004566
|
|
dxz : 0.000762
|
|
dyz : 0.000787
|
|
dx2y2 : 0.001145
|
|
dxy : 0.000762
|
|
f0 : 0.000002 f : 0.000047
|
|
f+1 : 0.000008
|
|
f-1 : 0.000008
|
|
f+2 : 0.000012
|
|
f-2 : 0.000004
|
|
f+3 : 0.000006
|
|
f-3 : 0.000007
|
|
|
|
11 H s : 0.847157 s : 0.847157
|
|
pz : 0.016536 p : 0.050669
|
|
px : 0.016537
|
|
py : 0.017595
|
|
dz2 : 0.001109 d : 0.004566
|
|
dxz : 0.000787
|
|
dyz : 0.000762
|
|
dx2y2 : 0.001145
|
|
dxy : 0.000762
|
|
f0 : 0.000002 f : 0.000047
|
|
f+1 : 0.000008
|
|
f-1 : 0.000008
|
|
f+2 : 0.000012
|
|
f-2 : 0.000004
|
|
f+3 : 0.000007
|
|
f-3 : 0.000006
|
|
|
|
12 H s : 0.847169 s : 0.847169
|
|
pz : 0.017595 p : 0.050670
|
|
px : 0.016538
|
|
py : 0.016537
|
|
dz2 : 0.001163 d : 0.004566
|
|
dxz : 0.000762
|
|
dyz : 0.000762
|
|
dx2y2 : 0.001092
|
|
dxy : 0.000787
|
|
f0 : 0.000003 f : 0.000047
|
|
f+1 : 0.000009
|
|
f-1 : 0.000009
|
|
f+2 : 0.000011
|
|
f-2 : 0.000004
|
|
f+3 : 0.000005
|
|
f-3 : 0.000005
|
|
|
|
13 C s : 3.267320 s : 3.267320
|
|
pz : 1.025355 p : 3.076064
|
|
px : 1.025356
|
|
py : 1.025354
|
|
dz2 : 0.002725 d : 0.046388
|
|
dxz : 0.013646
|
|
dyz : 0.013647
|
|
dx2y2 : 0.002725
|
|
dxy : 0.013646
|
|
f0 : 0.000226 f : 0.002270
|
|
f+1 : 0.000183
|
|
f-1 : 0.000183
|
|
f+2 : 0.000157
|
|
f-2 : 0.001122
|
|
f+3 : 0.000200
|
|
f-3 : 0.000200
|
|
g0 : 0.000018 g : 0.000305
|
|
g+1 : 0.000012
|
|
g-1 : 0.000012
|
|
g+2 : 0.000001
|
|
g-2 : 0.000090
|
|
g+3 : 0.000079
|
|
g-3 : 0.000079
|
|
g+4 : 0.000013
|
|
g-4 : 0.000001
|
|
|
|
14 H s : 0.847165 s : 0.847165
|
|
pz : 0.016537 p : 0.050671
|
|
px : 0.016537
|
|
py : 0.017597
|
|
dz2 : 0.001109 d : 0.004566
|
|
dxz : 0.000787
|
|
dyz : 0.000762
|
|
dx2y2 : 0.001145
|
|
dxy : 0.000762
|
|
f0 : 0.000002 f : 0.000047
|
|
f+1 : 0.000008
|
|
f-1 : 0.000008
|
|
f+2 : 0.000012
|
|
f-2 : 0.000004
|
|
f+3 : 0.000007
|
|
f-3 : 0.000006
|
|
|
|
15 H s : 0.847160 s : 0.847160
|
|
pz : 0.017596 p : 0.050670
|
|
px : 0.016537
|
|
py : 0.016536
|
|
dz2 : 0.001163 d : 0.004566
|
|
dxz : 0.000762
|
|
dyz : 0.000762
|
|
dx2y2 : 0.001092
|
|
dxy : 0.000787
|
|
f0 : 0.000003 f : 0.000047
|
|
f+1 : 0.000009
|
|
f-1 : 0.000009
|
|
f+2 : 0.000011
|
|
f-2 : 0.000004
|
|
f+3 : 0.000005
|
|
f-3 : 0.000005
|
|
|
|
16 H s : 0.847161 s : 0.847161
|
|
pz : 0.016537 p : 0.050670
|
|
px : 0.017596
|
|
py : 0.016537
|
|
dz2 : 0.001109 d : 0.004566
|
|
dxz : 0.000762
|
|
dyz : 0.000787
|
|
dx2y2 : 0.001145
|
|
dxy : 0.000762
|
|
f0 : 0.000002 f : 0.000047
|
|
f+1 : 0.000008
|
|
f-1 : 0.000008
|
|
f+2 : 0.000012
|
|
f-2 : 0.000004
|
|
f+3 : 0.000006
|
|
f-3 : 0.000007
|
|
|
|
|
|
|
|
*******************************
|
|
* LOEWDIN POPULATION ANALYSIS *
|
|
*******************************
|
|
|
|
----------------------
|
|
LOEWDIN ATOMIC CHARGES
|
|
----------------------
|
|
0 Si: 0.927085
|
|
1 C : 0.154510
|
|
2 H : -0.128761
|
|
3 H : -0.128761
|
|
4 H : -0.128760
|
|
5 C : 0.154510
|
|
6 H : -0.128760
|
|
7 H : -0.128760
|
|
8 H : -0.128761
|
|
9 C : 0.154510
|
|
10 H : -0.128760
|
|
11 H : -0.128760
|
|
12 H : -0.128760
|
|
13 C : 0.154510
|
|
14 H : -0.128760
|
|
15 H : -0.128760
|
|
16 H : -0.128760
|
|
|
|
-------------------------------
|
|
LOEWDIN REDUCED ORBITAL CHARGES
|
|
-------------------------------
|
|
0 Sis : 4.472846 s : 4.472846
|
|
pz : 2.593610 p : 7.780831
|
|
px : 2.593610
|
|
py : 2.593610
|
|
dz2 : 0.085979 d : 0.671169
|
|
dxz : 0.166404
|
|
dyz : 0.166404
|
|
dx2y2 : 0.085979
|
|
dxy : 0.166404
|
|
f0 : 0.013303 f : 0.132989
|
|
f+1 : 0.021063
|
|
f-1 : 0.021063
|
|
f+2 : 0.025719
|
|
f-2 : 0.015922
|
|
f+3 : 0.017959
|
|
f-3 : 0.017959
|
|
g0 : 0.000963 g : 0.015080
|
|
g+1 : 0.001509
|
|
g-1 : 0.001509
|
|
g+2 : 0.001025
|
|
g-2 : 0.002698
|
|
g+3 : 0.002528
|
|
g-3 : 0.002528
|
|
g+4 : 0.000981
|
|
g-4 : 0.001339
|
|
|
|
1 C s : 2.600303 s : 2.600303
|
|
pz : 0.993164 p : 2.979492
|
|
px : 0.993164
|
|
py : 0.993164
|
|
dz2 : 0.012894 d : 0.246092
|
|
dxz : 0.073435
|
|
dyz : 0.073434
|
|
dx2y2 : 0.012894
|
|
dxy : 0.073435
|
|
f0 : 0.003710 f : 0.019297
|
|
f+1 : 0.002004
|
|
f-1 : 0.002004
|
|
f+2 : 0.000980
|
|
f-2 : 0.005228
|
|
f+3 : 0.002686
|
|
f-3 : 0.002686
|
|
g0 : 0.000057 g : 0.000307
|
|
g+1 : 0.000028
|
|
g-1 : 0.000028
|
|
g+2 : 0.000007
|
|
g-2 : 0.000041
|
|
g+3 : 0.000039
|
|
g-3 : 0.000039
|
|
g+4 : 0.000043
|
|
g-4 : 0.000026
|
|
|
|
2 H s : 0.796033 s : 0.796033
|
|
pz : 0.086072 p : 0.267375
|
|
px : 0.090652
|
|
py : 0.090652
|
|
dz2 : 0.014619 d : 0.063733
|
|
dxz : 0.010957
|
|
dyz : 0.010957
|
|
dx2y2 : 0.014602
|
|
dxy : 0.012599
|
|
f0 : 0.000091 f : 0.001619
|
|
f+1 : 0.000267
|
|
f-1 : 0.000267
|
|
f+2 : 0.000336
|
|
f-2 : 0.000221
|
|
f+3 : 0.000218
|
|
f-3 : 0.000218
|
|
|
|
3 H s : 0.796033 s : 0.796033
|
|
pz : 0.090652 p : 0.267375
|
|
px : 0.090651
|
|
py : 0.086072
|
|
dz2 : 0.014606 d : 0.063733
|
|
dxz : 0.012599
|
|
dyz : 0.010957
|
|
dx2y2 : 0.014614
|
|
dxy : 0.010957
|
|
f0 : 0.000104 f : 0.001619
|
|
f+1 : 0.000287
|
|
f-1 : 0.000244
|
|
f+2 : 0.000381
|
|
f-2 : 0.000221
|
|
f+3 : 0.000198
|
|
f-3 : 0.000183
|
|
|
|
4 H s : 0.796033 s : 0.796033
|
|
pz : 0.090651 p : 0.267375
|
|
px : 0.086072
|
|
py : 0.090651
|
|
dz2 : 0.014606 d : 0.063733
|
|
dxz : 0.010957
|
|
dyz : 0.012599
|
|
dx2y2 : 0.014614
|
|
dxy : 0.010957
|
|
f0 : 0.000104 f : 0.001619
|
|
f+1 : 0.000244
|
|
f-1 : 0.000287
|
|
f+2 : 0.000381
|
|
f-2 : 0.000221
|
|
f+3 : 0.000183
|
|
f-3 : 0.000198
|
|
|
|
5 C s : 2.600303 s : 2.600303
|
|
pz : 0.993164 p : 2.979492
|
|
px : 0.993164
|
|
py : 0.993164
|
|
dz2 : 0.012894 d : 0.246092
|
|
dxz : 0.073434
|
|
dyz : 0.073434
|
|
dx2y2 : 0.012894
|
|
dxy : 0.073434
|
|
f0 : 0.003710 f : 0.019297
|
|
f+1 : 0.002004
|
|
f-1 : 0.002004
|
|
f+2 : 0.000980
|
|
f-2 : 0.005228
|
|
f+3 : 0.002686
|
|
f-3 : 0.002686
|
|
g0 : 0.000057 g : 0.000307
|
|
g+1 : 0.000028
|
|
g-1 : 0.000028
|
|
g+2 : 0.000007
|
|
g-2 : 0.000041
|
|
g+3 : 0.000039
|
|
g-3 : 0.000039
|
|
g+4 : 0.000043
|
|
g-4 : 0.000026
|
|
|
|
6 H s : 0.796033 s : 0.796033
|
|
pz : 0.090652 p : 0.267375
|
|
px : 0.090651
|
|
py : 0.086072
|
|
dz2 : 0.014606 d : 0.063733
|
|
dxz : 0.012599
|
|
dyz : 0.010957
|
|
dx2y2 : 0.014614
|
|
dxy : 0.010957
|
|
f0 : 0.000104 f : 0.001619
|
|
f+1 : 0.000287
|
|
f-1 : 0.000244
|
|
f+2 : 0.000381
|
|
f-2 : 0.000221
|
|
f+3 : 0.000198
|
|
f-3 : 0.000183
|
|
|
|
7 H s : 0.796033 s : 0.796033
|
|
pz : 0.086072 p : 0.267375
|
|
px : 0.090651
|
|
py : 0.090652
|
|
dz2 : 0.014619 d : 0.063733
|
|
dxz : 0.010957
|
|
dyz : 0.010957
|
|
dx2y2 : 0.014602
|
|
dxy : 0.012599
|
|
f0 : 0.000091 f : 0.001619
|
|
f+1 : 0.000267
|
|
f-1 : 0.000267
|
|
f+2 : 0.000336
|
|
f-2 : 0.000221
|
|
f+3 : 0.000218
|
|
f-3 : 0.000218
|
|
|
|
8 H s : 0.796034 s : 0.796034
|
|
pz : 0.090652 p : 0.267375
|
|
px : 0.086072
|
|
py : 0.090652
|
|
dz2 : 0.014606 d : 0.063733
|
|
dxz : 0.010957
|
|
dyz : 0.012599
|
|
dx2y2 : 0.014614
|
|
dxy : 0.010957
|
|
f0 : 0.000104 f : 0.001619
|
|
f+1 : 0.000244
|
|
f-1 : 0.000287
|
|
f+2 : 0.000381
|
|
f-2 : 0.000221
|
|
f+3 : 0.000183
|
|
f-3 : 0.000198
|
|
|
|
9 C s : 2.600303 s : 2.600303
|
|
pz : 0.993164 p : 2.979492
|
|
px : 0.993164
|
|
py : 0.993164
|
|
dz2 : 0.012894 d : 0.246092
|
|
dxz : 0.073434
|
|
dyz : 0.073434
|
|
dx2y2 : 0.012894
|
|
dxy : 0.073434
|
|
f0 : 0.003710 f : 0.019297
|
|
f+1 : 0.002004
|
|
f-1 : 0.002004
|
|
f+2 : 0.000980
|
|
f-2 : 0.005228
|
|
f+3 : 0.002686
|
|
f-3 : 0.002686
|
|
g0 : 0.000057 g : 0.000307
|
|
g+1 : 0.000028
|
|
g-1 : 0.000028
|
|
g+2 : 0.000007
|
|
g-2 : 0.000041
|
|
g+3 : 0.000039
|
|
g-3 : 0.000039
|
|
g+4 : 0.000043
|
|
g-4 : 0.000026
|
|
|
|
10 H s : 0.796033 s : 0.796033
|
|
pz : 0.090652 p : 0.267375
|
|
px : 0.086072
|
|
py : 0.090652
|
|
dz2 : 0.014606 d : 0.063733
|
|
dxz : 0.010957
|
|
dyz : 0.012599
|
|
dx2y2 : 0.014614
|
|
dxy : 0.010957
|
|
f0 : 0.000104 f : 0.001619
|
|
f+1 : 0.000244
|
|
f-1 : 0.000287
|
|
f+2 : 0.000381
|
|
f-2 : 0.000221
|
|
f+3 : 0.000183
|
|
f-3 : 0.000198
|
|
|
|
11 H s : 0.796033 s : 0.796033
|
|
pz : 0.090652 p : 0.267375
|
|
px : 0.090652
|
|
py : 0.086072
|
|
dz2 : 0.014606 d : 0.063733
|
|
dxz : 0.012599
|
|
dyz : 0.010957
|
|
dx2y2 : 0.014614
|
|
dxy : 0.010957
|
|
f0 : 0.000104 f : 0.001619
|
|
f+1 : 0.000287
|
|
f-1 : 0.000244
|
|
f+2 : 0.000381
|
|
f-2 : 0.000221
|
|
f+3 : 0.000198
|
|
f-3 : 0.000183
|
|
|
|
12 H s : 0.796033 s : 0.796033
|
|
pz : 0.086072 p : 0.267375
|
|
px : 0.090652
|
|
py : 0.090652
|
|
dz2 : 0.014619 d : 0.063733
|
|
dxz : 0.010957
|
|
dyz : 0.010957
|
|
dx2y2 : 0.014602
|
|
dxy : 0.012599
|
|
f0 : 0.000091 f : 0.001619
|
|
f+1 : 0.000267
|
|
f-1 : 0.000267
|
|
f+2 : 0.000336
|
|
f-2 : 0.000221
|
|
f+3 : 0.000218
|
|
f-3 : 0.000218
|
|
|
|
13 C s : 2.600303 s : 2.600303
|
|
pz : 0.993164 p : 2.979492
|
|
px : 0.993164
|
|
py : 0.993164
|
|
dz2 : 0.012894 d : 0.246092
|
|
dxz : 0.073434
|
|
dyz : 0.073434
|
|
dx2y2 : 0.012894
|
|
dxy : 0.073434
|
|
f0 : 0.003710 f : 0.019297
|
|
f+1 : 0.002004
|
|
f-1 : 0.002004
|
|
f+2 : 0.000980
|
|
f-2 : 0.005228
|
|
f+3 : 0.002686
|
|
f-3 : 0.002686
|
|
g0 : 0.000057 g : 0.000307
|
|
g+1 : 0.000028
|
|
g-1 : 0.000028
|
|
g+2 : 0.000007
|
|
g-2 : 0.000041
|
|
g+3 : 0.000039
|
|
g-3 : 0.000039
|
|
g+4 : 0.000043
|
|
g-4 : 0.000026
|
|
|
|
14 H s : 0.796033 s : 0.796033
|
|
pz : 0.090652 p : 0.267375
|
|
px : 0.090652
|
|
py : 0.086072
|
|
dz2 : 0.014606 d : 0.063733
|
|
dxz : 0.012599
|
|
dyz : 0.010957
|
|
dx2y2 : 0.014614
|
|
dxy : 0.010957
|
|
f0 : 0.000104 f : 0.001619
|
|
f+1 : 0.000287
|
|
f-1 : 0.000244
|
|
f+2 : 0.000381
|
|
f-2 : 0.000221
|
|
f+3 : 0.000198
|
|
f-3 : 0.000183
|
|
|
|
15 H s : 0.796033 s : 0.796033
|
|
pz : 0.086072 p : 0.267375
|
|
px : 0.090652
|
|
py : 0.090652
|
|
dz2 : 0.014619 d : 0.063733
|
|
dxz : 0.010957
|
|
dyz : 0.010957
|
|
dx2y2 : 0.014602
|
|
dxy : 0.012599
|
|
f0 : 0.000091 f : 0.001619
|
|
f+1 : 0.000267
|
|
f-1 : 0.000267
|
|
f+2 : 0.000336
|
|
f-2 : 0.000221
|
|
f+3 : 0.000218
|
|
f-3 : 0.000218
|
|
|
|
16 H s : 0.796033 s : 0.796033
|
|
pz : 0.090652 p : 0.267375
|
|
px : 0.086072
|
|
py : 0.090652
|
|
dz2 : 0.014606 d : 0.063733
|
|
dxz : 0.010957
|
|
dyz : 0.012599
|
|
dx2y2 : 0.014614
|
|
dxy : 0.010957
|
|
f0 : 0.000104 f : 0.001619
|
|
f+1 : 0.000244
|
|
f-1 : 0.000287
|
|
f+2 : 0.000381
|
|
f-2 : 0.000221
|
|
f+3 : 0.000183
|
|
f-3 : 0.000198
|
|
|
|
|
|
|
|
*****************************
|
|
* 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 Si 13.6012 14.0000 0.3988 4.2183 4.2183 0.0000
|
|
1 C 6.3923 6.0000 -0.3923 3.8987 3.8987 0.0000
|
|
2 H 0.9025 1.0000 0.0975 1.0318 1.0318 0.0000
|
|
3 H 0.9025 1.0000 0.0975 1.0318 1.0318 -0.0000
|
|
4 H 0.9024 1.0000 0.0976 1.0318 1.0318 0.0000
|
|
5 C 6.3923 6.0000 -0.3923 3.8987 3.8987 0.0000
|
|
6 H 0.9024 1.0000 0.0976 1.0318 1.0318 -0.0000
|
|
7 H 0.9024 1.0000 0.0976 1.0318 1.0318 0.0000
|
|
8 H 0.9025 1.0000 0.0975 1.0318 1.0318 0.0000
|
|
9 C 6.3923 6.0000 -0.3923 3.8987 3.8987 -0.0000
|
|
10 H 0.9024 1.0000 0.0976 1.0318 1.0318 0.0000
|
|
11 H 0.9024 1.0000 0.0976 1.0318 1.0318 -0.0000
|
|
12 H 0.9025 1.0000 0.0975 1.0318 1.0318 -0.0000
|
|
13 C 6.3923 6.0000 -0.3923 3.8987 3.8987 0.0000
|
|
14 H 0.9024 1.0000 0.0976 1.0318 1.0318 -0.0000
|
|
15 H 0.9024 1.0000 0.0976 1.0318 1.0318 0.0000
|
|
16 H 0.9024 1.0000 0.0976 1.0318 1.0318 -0.0000
|
|
|
|
Mayer bond orders larger than 0.100000
|
|
B( 0-Si, 1-C ) : 0.9669 B( 0-Si, 5-C ) : 0.9669 B( 0-Si, 9-C ) : 0.9669
|
|
B( 0-Si, 13-C ) : 0.9669 B( 1-C , 2-H ) : 0.9756 B( 1-C , 3-H ) : 0.9756
|
|
B( 1-C , 4-H ) : 0.9756 B( 5-C , 6-H ) : 0.9756 B( 5-C , 7-H ) : 0.9756
|
|
B( 5-C , 8-H ) : 0.9756 B( 9-C , 10-H ) : 0.9756 B( 9-C , 11-H ) : 0.9756
|
|
B( 9-C , 12-H ) : 0.9756 B( 13-C , 14-H ) : 0.9756 B( 13-C , 15-H ) : 0.9756
|
|
B( 13-C , 16-H ) : 0.9756
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 25 sec
|
|
|
|
Total time .... 25.640 sec
|
|
Sum of individual times .... 24.497 sec ( 95.5%)
|
|
|
|
SCF preparation .... 0.530 sec ( 2.1%)
|
|
Fock matrix formation .... 19.785 sec ( 77.2%)
|
|
Startup .... 0.085 sec ( 0.4% of F)
|
|
Split-RI-J .... 15.788 sec ( 79.8% of F)
|
|
XC integration .... 4.716 sec ( 23.8% of F)
|
|
XC Preparation .... 0.000 sec ( 0.0% of XC)
|
|
Basis function eval. .... 0.719 sec ( 15.2% of XC)
|
|
Density eval. .... 1.607 sec ( 34.1% of XC)
|
|
XC-Functional eval. .... 0.035 sec ( 0.7% of XC)
|
|
XC-Potential eval. .... 2.120 sec ( 45.0% of XC)
|
|
Diagonalization .... 0.000 sec ( 0.0%)
|
|
Density matrix formation .... 0.310 sec ( 1.2%)
|
|
Total Energy calculation .... 0.121 sec ( 0.5%)
|
|
Population analysis .... 0.161 sec ( 0.6%)
|
|
Orbital Transformation .... 0.473 sec ( 1.8%)
|
|
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
|
|
DIIS solution .... 1.845 sec ( 7.2%)
|
|
SOSCF solution .... 1.272 sec ( 5.0%)
|
|
Finished LeanSCF after 25.7 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 101.8 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA PROPERTY INTEGRAL CALCULATIONS
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_sscc.gbw
|
|
Number of atoms ... 17
|
|
Number of basis functions ... 941
|
|
Max core memory ... 4096 MB
|
|
|
|
Dipole integrals ... YES
|
|
Quadrupole integrals ... NO
|
|
Linear momentum integrals ... NO
|
|
Angular momentum integrals ... NO
|
|
Higher moments length integrals ... NO
|
|
Higher moments velocity integrals ... NO
|
|
Kinetic energy integrals ... NO
|
|
GIAO right hand sides ... NO
|
|
GIAO dipole derivative integrals ... NO
|
|
SOC integrals ... NO
|
|
EPR diamagnetic integrals (GIAO) ... NO
|
|
EPR gauge integrals ... NO
|
|
Field gradient integrals ... NO ( 0 nuclei)
|
|
Spin-dipole/Fermi contact integrals ... YES ( 12 nuclei)
|
|
Contact density integrals ... NO ( 0 nuclei)
|
|
Nucleus-orbit integrals ... YES ( 12 nuclei)
|
|
Geometric perturbations ... NO ( 17 nuclei)
|
|
|
|
Choice of electric origin ... Center of mass
|
|
Position of electric origin ... ( -0.0000, 0.0000, -0.0000)
|
|
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 ( 1.6 sec)
|
|
Calculating integrals ... SD/FC/EFG integrals done ( 1.5 sec)
|
|
|
|
Property integrals calculated in 3.2 sec
|
|
|
|
Maximum memory used throughout the entire PROPINT-calculation: 101.8 MB
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -448.418859821776
|
|
------------------------- --------------------
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
ORCA SCF RESPONSE CALCULATION
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_sscc.gbw
|
|
Number of atoms ... 17
|
|
Number of basis functions ... 941
|
|
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 ... -0.000000 0.000000 -0.000000
|
|
Choice of magnetic origin ... GIAO
|
|
Position of magnetic origin ... 0.000000 0.000000 0.000000
|
|
Nuclear geometric perturbations ... NO ( 51 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 ... 941
|
|
Dimension of the CPSCF-problem ... 22900
|
|
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 = 2.9441e-17 ( 0.9 sec 33/ 33 done)
|
|
|
|
CP-SCF equations solved in 0.9 sec
|
|
Response densities calculated in 0.6 sec
|
|
|
|
*************************
|
|
* TRIPLET PERTURBATIONS *
|
|
*************************
|
|
|
|
|
|
|
|
-------------------
|
|
SHARK CP-SCF DRIVER
|
|
-------------------
|
|
|
|
Dimension of the orbital basis ... 941
|
|
Dimension of the CPSCF-problem ... 22900
|
|
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 = 6.5394e-01 ( 9.9 sec 0/ 77 done)
|
|
ITERATION 1: ||err||_max = 3.8630e-02 ( 9.8 sec 0/ 77 done)
|
|
ITERATION 2: ||err||_max = 4.4968e-03 ( 9.9 sec 0/ 77 done)
|
|
ITERATION 3: ||err||_max = 3.8992e-04 ( 9.9 sec 66/ 77 done)
|
|
ITERATION 4: ||err||_max = 2.7772e-05 ( 1.5 sec 77/ 77 done)
|
|
|
|
CP-SCF equations solved in 41.0 sec
|
|
Response densities calculated in 0.0 sec
|
|
|
|
Maximum memory used throughout the entire SCFRESP-calculation: 1132.9 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA PROPERTY CALCULATIONS
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_sscc.gbw
|
|
Number of atoms ... 17
|
|
Number of basis functions ... 941
|
|
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 ... -0.000000 0.000000 -0.000000
|
|
|
|
General magnetic properties:
|
|
Magnetizability ... NO
|
|
|
|
EPR properties:
|
|
g-Tensor (aka g-matrix) ... NO
|
|
Zero-Field splitting spin-orbit ... NO
|
|
Zero-field splitting spin-spin ... NO
|
|
Hyperfine couplings ... NO ( 0 nuclei)
|
|
Quadrupole couplings ... NO ( 0 nuclei)
|
|
Contact density ... NO ( 0 nuclei)
|
|
|
|
NMR properties:
|
|
Chemical shifts ... NO ( 0 nuclei)
|
|
Spin-rotation constants ... NO ( 0 nuclei)
|
|
Spin-spin couplings ... YES ( 12 nuclei, 66 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 : -448.4188598217760955 Eh
|
|
Basis : AO
|
|
X Y Z
|
|
Electronic contribution: 0.000000776 0.000000424 -0.000000370
|
|
Nuclear contribution : -0.000000810 0.000000000 -0.000000000
|
|
-----------------------------------------
|
|
Total Dipole Moment : -0.000000034 0.000000424 -0.000000370
|
|
-----------------------------------------
|
|
Magnitude (a.u.) : 0.000000564
|
|
Magnitude (Debye) : 0.000001433
|
|
|
|
|
|
|
|
--------------------
|
|
Rotational spectrum
|
|
--------------------
|
|
|
|
Rotational constants in cm-1: 0.101362 0.101362 0.101362
|
|
Rotational constants in MHz : 3038.769918 3038.769880 3038.769825
|
|
|
|
Dipole components along the rotational axes:
|
|
x,y,z [a.u.] : -0.000000 0.000001 -0.000000
|
|
x,y,z [Debye]: -0.000000 0.000001 -0.000000
|
|
|
|
|
|
|
|
Dipole moment calculation done in 0.0 sec
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
NMR SPIN-SPIN COUPLING CONSTANTS
|
|
================================
|
|
|
|
Number of nuclear pairs to calculate something: 66
|
|
----
|
|
Number of nuclear pairs to calculate DSO terms: 66
|
|
Number of nuclear pairs to calculate PSO terms: 66
|
|
Number of nuclear pairs to calculate FC terms: 66
|
|
Number of nuclear pairs to calculate SD terms: 66
|
|
Number of nuclear pairs to calculate SD/FC terms: 66
|
|
-----------------------------------------------------------------------
|
|
|
|
Performing DSO num. integration ... done ( 0.2 sec)
|
|
|
|
Processing PSO nuclear pairs ... done ( 0.6 sec)
|
|
Processing SD/FC nuclear pairs ... done ( 1.2 sec)
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 2 NUCLEUS B = H 3
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7916
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-8.2889 -4.0619 3.1583
|
|
3.1583 0.7376 -6.2243
|
|
-4.0619 -7.3004 0.7376
|
|
Paramagnetic contribution to J (Hz):
|
|
8.0732 3.7406 -2.8899
|
|
-2.8899 0.0762 4.0621
|
|
3.7406 5.2115 0.0762
|
|
Fermi-contact contribution to J (Hz):
|
|
-13.8914 0.0000 0.0000
|
|
0.0000 -13.8914 0.0000
|
|
0.0000 0.0000 -13.8914
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.8369 -0.3726 0.4408
|
|
0.4407 0.0938 -0.4345
|
|
-0.3726 -0.4479 0.0938
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-2.9539 -0.2997 -0.3021
|
|
-0.2997 1.4773 2.6385
|
|
-0.3021 2.6385 1.4767
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-16.2241 -0.9935 0.4071
|
|
0.4095 -11.5065 0.0418
|
|
-0.9959 0.1016 -11.5071
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[2,3](DSO) -5.933 7.480 -8.361 iso= -2.271
|
|
J[2,3](PSO) 4.635 -4.545 8.135 iso= 2.742
|
|
J[2,3](FC) -13.891 -13.891 -13.891 iso= -13.891
|
|
J[2,3](SD) -0.347 0.535 0.836 iso= 0.342
|
|
J[2,3](SD/FC) 4.137 -1.164 -2.973 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[2,3](Total) -11.399 -11.584 -16.254 iso= -13.079
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 2 NUCLEUS B = H 4
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7916
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
0.7376 3.1583 -6.2243
|
|
-4.0619 -8.2889 3.1583
|
|
-7.3004 -4.0619 0.7376
|
|
Paramagnetic contribution to J (Hz):
|
|
0.0762 -2.8899 4.0621
|
|
3.7406 8.0732 -2.8899
|
|
5.2115 3.7406 0.0762
|
|
Fermi-contact contribution to J (Hz):
|
|
-13.8914 0.0000 0.0000
|
|
0.0000 -13.8914 0.0000
|
|
0.0000 0.0000 -13.8914
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0938 0.4407 -0.4345
|
|
-0.3726 0.8369 0.4408
|
|
-0.4479 -0.3726 0.0938
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
1.4773 -0.2997 2.6385
|
|
-0.2997 -2.9539 -0.3021
|
|
2.6385 -0.3021 1.4767
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-11.5064 0.4095 0.0418
|
|
-0.9935 -16.2240 0.4071
|
|
0.1016 -0.9959 -11.5071
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[2,4](DSO) -5.933 7.480 -8.361 iso= -2.271
|
|
J[2,4](PSO) 4.635 -4.545 8.135 iso= 2.742
|
|
J[2,4](FC) -13.891 -13.891 -13.891 iso= -13.891
|
|
J[2,4](SD) -0.347 0.535 0.836 iso= 0.342
|
|
J[2,4](SD/FC) 4.137 -1.164 -2.973 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[2,4](Total) -11.399 -11.584 -16.254 iso= -13.079
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 2 NUCLEUS B = H 6
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-0.0200 1.8998 -0.7068
|
|
0.4222 -1.7555 -0.2613
|
|
-1.4141 -1.2476 -1.9755
|
|
Paramagnetic contribution to J (Hz):
|
|
0.1210 -1.7462 0.6632
|
|
-0.2718 1.7322 0.2221
|
|
1.3299 1.1747 1.8599
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.1431 0.0000 0.0000
|
|
0.0000 -0.1431 0.0000
|
|
0.0000 0.0000 -0.1431
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0088 -0.0125 0.0012
|
|
-0.0088 0.0047 -0.0151
|
|
-0.0007 0.0108 -0.0001
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.1458 -0.1118 0.1199
|
|
-0.1118 0.0567 -0.0436
|
|
0.1199 -0.0436 0.0891
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.1966 0.0292 0.0776
|
|
0.0298 -0.1051 -0.0979
|
|
0.0349 -0.1056 -0.1696
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[2,6](DSO) -1.485 -0.623 -1.642 iso= -1.250
|
|
J[2,6](PSO) 1.442 0.726 1.544 iso= 1.238
|
|
J[2,6](FC) -0.143 -0.143 -0.143 iso= -0.143
|
|
J[2,6](SD) 0.007 -0.013 0.002 iso= -0.001
|
|
J[2,6](SD/FC) 0.148 -0.100 -0.049 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[2,6](Total) -0.031 -0.153 -0.287 iso= -0.157
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 2 NUCLEUS B = H 7
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9471
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.0235 1.6391 -0.2135
|
|
1.6391 -1.0235 -0.2135
|
|
0.2135 0.2135 -2.8124
|
|
Paramagnetic contribution to J (Hz):
|
|
1.0655 -1.5008 0.2389
|
|
-1.5008 1.0655 0.2389
|
|
-0.2389 -0.2389 2.6900
|
|
Fermi-contact contribution to J (Hz):
|
|
2.9736 0.0000 0.0000
|
|
0.0000 2.9736 0.0000
|
|
0.0000 0.0000 2.9736
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0105 -0.0101 -0.0095
|
|
-0.0101 0.0105 -0.0095
|
|
0.0095 0.0095 0.0140
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0115 -0.2258 -0.0001
|
|
-0.2258 0.0115 -0.0001
|
|
-0.0001 -0.0001 -0.0230
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
3.0376 -0.0976 0.0158
|
|
-0.0976 3.0376 0.0158
|
|
-0.0160 -0.0160 2.8422
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[2,7](DSO) -2.812 0.616 -2.663 iso= -1.620
|
|
J[2,7](PSO) 2.690 -0.435 2.566 iso= 1.607
|
|
J[2,7](FC) 2.974 2.974 2.974 iso= 2.974
|
|
J[2,7](SD) 0.014 0.000 0.021 iso= 0.012
|
|
J[2,7](SD/FC) -0.023 -0.214 0.237 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[2,7](Total) 2.842 2.940 3.135 iso= 2.972
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 2 NUCLEUS B = H 8
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.7555 0.4222 -0.2613
|
|
1.8998 -0.0200 -0.7068
|
|
-1.2476 -1.4141 -1.9755
|
|
Paramagnetic contribution to J (Hz):
|
|
1.7322 -0.2718 0.2221
|
|
-1.7462 0.1210 0.6632
|
|
1.1747 1.3299 1.8599
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.1431 0.0000 0.0000
|
|
0.0000 -0.1431 0.0000
|
|
0.0000 0.0000 -0.1431
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0047 -0.0088 -0.0151
|
|
-0.0125 -0.0088 0.0012
|
|
0.0108 -0.0007 -0.0001
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0567 -0.1118 -0.0436
|
|
-0.1118 -0.1458 0.1199
|
|
-0.0436 0.1199 0.0891
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.1051 0.0298 -0.0979
|
|
0.0292 -0.1966 0.0776
|
|
-0.1056 0.0349 -0.1696
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[2,8](DSO) -1.485 -0.623 -1.642 iso= -1.250
|
|
J[2,8](PSO) 1.442 0.726 1.544 iso= 1.238
|
|
J[2,8](FC) -0.143 -0.143 -0.143 iso= -0.143
|
|
J[2,8](SD) 0.007 -0.013 0.002 iso= -0.001
|
|
J[2,8](SD/FC) 0.148 -0.100 -0.049 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[2,8](Total) -0.031 -0.153 -0.287 iso= -0.157
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 2 NUCLEUS B = H 10
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.9755 0.7068 0.2613
|
|
1.4141 -0.0200 0.4222
|
|
1.2476 1.8998 -1.7555
|
|
Paramagnetic contribution to J (Hz):
|
|
1.8599 -0.6632 -0.2221
|
|
-1.3299 0.1210 -0.2718
|
|
-1.1747 -1.7462 1.7322
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.1431 0.0000 0.0000
|
|
0.0000 -0.1431 0.0000
|
|
0.0000 0.0000 -0.1431
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0001 -0.0012 0.0151
|
|
0.0008 -0.0088 -0.0088
|
|
-0.0108 -0.0125 0.0047
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0891 -0.1200 0.0435
|
|
-0.1200 -0.1457 -0.1119
|
|
0.0435 -0.1119 0.0566
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.1697 -0.0777 0.0978
|
|
-0.0350 -0.1965 0.0297
|
|
0.1055 0.0291 -0.1051
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[2,10](DSO) -1.118 -1.141 -1.492 iso= -1.250
|
|
J[2,10](PSO) 1.117 1.190 1.406 iso= 1.238
|
|
J[2,10](FC) -0.143 -0.143 -0.143 iso= -0.143
|
|
J[2,10](SD) 0.005 -0.012 0.002 iso= -0.001
|
|
J[2,10](SD/FC) 0.109 -0.048 -0.061 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[2,10](Total) -0.031 -0.153 -0.287 iso= -0.157
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 2 NUCLEUS B = H 11
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1555
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-0.1531 -1.5342 -0.7064
|
|
0.7064 1.2020 -0.5090
|
|
1.5342 2.7035 1.2020
|
|
Paramagnetic contribution to J (Hz):
|
|
-0.0763 1.4966 0.7014
|
|
-0.7014 -1.1082 0.8023
|
|
-1.4966 -2.3648 -1.1082
|
|
Fermi-contact contribution to J (Hz):
|
|
0.0378 0.0000 0.0000
|
|
0.0000 0.0378 0.0000
|
|
0.0000 0.0000 0.0378
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0051 0.0129 -0.0001
|
|
0.0001 0.0196 0.0160
|
|
-0.0129 -0.0156 0.0196
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.1038 -0.0537 0.0537
|
|
-0.0537 0.0519 0.1664
|
|
0.0537 0.1664 0.0518
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.2902 -0.0783 0.0486
|
|
-0.0486 0.2031 0.4757
|
|
0.0783 0.4896 0.2030
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[2,11](DSO) 0.568 -0.604 2.286 iso= 0.750
|
|
J[2,11](PSO) -0.770 0.357 -1.880 iso= -0.764
|
|
J[2,11](FC) 0.038 0.038 0.038 iso= 0.038
|
|
J[2,11](SD) 0.003 0.021 0.020 iso= 0.015
|
|
J[2,11](SD/FC) -0.034 -0.183 0.217 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[2,11](Total) -0.195 -0.370 0.681 iso= 0.039
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 2 NUCLEUS B = H 12
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6287
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.6995 -1.5622 -0.4307
|
|
1.5622 2.0538 0.0168
|
|
0.4307 0.0168 -1.4826
|
|
Paramagnetic contribution to J (Hz):
|
|
1.5129 1.5526 0.4186
|
|
-1.5526 -1.8008 0.1262
|
|
-0.4186 0.1262 1.3680
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.0089 0.0000 0.0000
|
|
0.0000 -0.0089 0.0000
|
|
0.0000 0.0000 -0.0089
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0176 -0.0029 0.0068
|
|
0.0029 0.0106 0.0016
|
|
-0.0068 0.0016 0.0091
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0095 0.0001 -0.0001
|
|
0.0001 0.0843 -0.1655
|
|
-0.0001 -0.1655 -0.0939
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.2036 -0.0124 -0.0053
|
|
0.0125 0.3391 -0.0210
|
|
0.0052 -0.0210 -0.2083
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[2,12](DSO) -1.670 -1.476 2.018 iso= -0.376
|
|
J[2,12](PSO) 1.487 1.373 -1.779 iso= 0.360
|
|
J[2,12](FC) -0.009 -0.009 -0.009 iso= -0.009
|
|
J[2,12](SD) -0.017 0.009 0.010 iso= 0.001
|
|
J[2,12](SD/FC) 0.010 -0.106 0.096 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[2,12](Total) -0.199 -0.209 0.336 iso= -0.024
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 2 NUCLEUS B = H 14
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-0.0200 1.4141 0.4222
|
|
0.7068 -1.9755 0.2613
|
|
1.8998 1.2476 -1.7555
|
|
Paramagnetic contribution to J (Hz):
|
|
0.1210 -1.3299 -0.2718
|
|
-0.6632 1.8599 -0.2221
|
|
-1.7462 -1.1747 1.7322
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.1431 0.0000 0.0000
|
|
0.0000 -0.1431 0.0000
|
|
0.0000 0.0000 -0.1431
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0088 0.0008 -0.0088
|
|
-0.0012 -0.0001 0.0151
|
|
-0.0125 -0.0108 0.0047
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.1457 -0.1200 -0.1119
|
|
-0.1200 0.0891 0.0435
|
|
-0.1119 0.0435 0.0566
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.1965 -0.0350 0.0297
|
|
-0.0777 -0.1697 0.0978
|
|
0.0291 0.1055 -0.1051
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[2,14](DSO) -1.118 -1.141 -1.492 iso= -1.250
|
|
J[2,14](PSO) 1.117 1.190 1.406 iso= 1.238
|
|
J[2,14](FC) -0.143 -0.143 -0.143 iso= -0.143
|
|
J[2,14](SD) 0.005 -0.012 0.002 iso= -0.001
|
|
J[2,14](SD/FC) 0.109 -0.048 -0.061 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[2,14](Total) -0.031 -0.153 -0.287 iso= -0.157
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 2 NUCLEUS B = H 15
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6287
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
2.0538 1.5622 0.0168
|
|
-1.5622 -1.6995 -0.4307
|
|
0.0168 0.4307 -1.4826
|
|
Paramagnetic contribution to J (Hz):
|
|
-1.8008 -1.5526 0.1262
|
|
1.5526 1.5129 0.4186
|
|
0.1262 -0.4186 1.3680
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.0089 0.0000 0.0000
|
|
0.0000 -0.0089 0.0000
|
|
0.0000 0.0000 -0.0089
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0106 0.0029 0.0016
|
|
-0.0029 -0.0176 0.0068
|
|
0.0016 -0.0068 0.0091
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0843 0.0001 -0.1655
|
|
0.0001 0.0095 -0.0001
|
|
-0.1655 -0.0001 -0.0939
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.3391 0.0125 -0.0210
|
|
-0.0124 -0.2036 -0.0053
|
|
-0.0210 0.0052 -0.2083
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[2,15](DSO) -1.670 -1.476 2.018 iso= -0.376
|
|
J[2,15](PSO) 1.487 1.373 -1.779 iso= 0.360
|
|
J[2,15](FC) -0.009 -0.009 -0.009 iso= -0.009
|
|
J[2,15](SD) -0.017 0.009 0.010 iso= 0.001
|
|
J[2,15](SD/FC) 0.010 -0.106 0.096 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[2,15](Total) -0.199 -0.209 0.336 iso= -0.024
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 2 NUCLEUS B = H 16
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1555
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
1.2020 0.7064 -0.5090
|
|
-1.5342 -0.1531 -0.7064
|
|
2.7035 1.5342 1.2020
|
|
Paramagnetic contribution to J (Hz):
|
|
-1.1082 -0.7014 0.8023
|
|
1.4966 -0.0763 0.7014
|
|
-2.3648 -1.4966 -1.1082
|
|
Fermi-contact contribution to J (Hz):
|
|
0.0378 0.0000 0.0000
|
|
0.0000 0.0378 0.0000
|
|
0.0000 0.0000 0.0378
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0196 0.0001 0.0160
|
|
0.0129 0.0051 -0.0001
|
|
-0.0156 -0.0129 0.0196
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0519 -0.0537 0.1664
|
|
-0.0537 -0.1038 0.0537
|
|
0.1664 0.0537 0.0518
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.2031 -0.0486 0.4757
|
|
-0.0783 -0.2902 0.0486
|
|
0.4896 0.0783 0.2030
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[2,16](DSO) 0.568 -0.604 2.286 iso= 0.750
|
|
J[2,16](PSO) -0.770 0.357 -1.880 iso= -0.764
|
|
J[2,16](FC) 0.038 0.038 0.038 iso= 0.038
|
|
J[2,16](SD) 0.003 0.021 0.020 iso= 0.015
|
|
J[2,16](SD/FC) -0.034 -0.183 0.217 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[2,16](Total) -0.195 -0.370 0.681 iso= 0.039
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 3 NUCLEUS B = H 4
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7916
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
0.7376 -6.2243 3.1583
|
|
-7.3004 0.7376 -4.0619
|
|
-4.0619 3.1583 -8.2889
|
|
Paramagnetic contribution to J (Hz):
|
|
0.0762 4.0621 -2.8899
|
|
5.2115 0.0762 3.7406
|
|
3.7406 -2.8899 8.0732
|
|
Fermi-contact contribution to J (Hz):
|
|
-13.8914 0.0000 0.0000
|
|
0.0000 -13.8914 0.0000
|
|
0.0000 0.0000 -13.8914
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0938 -0.4345 0.4407
|
|
-0.4479 0.0938 -0.3726
|
|
-0.3726 0.4408 0.8369
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
1.4773 2.6385 -0.2997
|
|
2.6385 1.4767 -0.3021
|
|
-0.2997 -0.3021 -2.9539
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-11.5064 0.0418 0.4095
|
|
0.1016 -11.5071 -0.9959
|
|
-0.9935 0.4071 -16.2240
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[3,4](DSO) -5.933 7.480 -8.361 iso= -2.271
|
|
J[3,4](PSO) 4.635 -4.545 8.135 iso= 2.742
|
|
J[3,4](FC) -13.891 -13.891 -13.891 iso= -13.891
|
|
J[3,4](SD) -0.347 0.535 0.836 iso= 0.342
|
|
J[3,4](SD/FC) 4.137 -1.164 -2.973 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[3,4](Total) -11.399 -11.584 -16.254 iso= -13.079
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 3 NUCLEUS B = H 6
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6287
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
2.0538 0.0168 1.5622
|
|
0.0168 -1.4826 0.4307
|
|
-1.5622 -0.4307 -1.6995
|
|
Paramagnetic contribution to J (Hz):
|
|
-1.8008 0.1262 -1.5526
|
|
0.1262 1.3680 -0.4186
|
|
1.5526 0.4186 1.5129
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.0089 0.0000 0.0000
|
|
0.0000 -0.0089 0.0000
|
|
0.0000 0.0000 -0.0089
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0106 0.0016 0.0029
|
|
0.0016 0.0091 -0.0068
|
|
-0.0029 0.0068 -0.0176
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0843 -0.1655 0.0001
|
|
-0.1655 -0.0939 -0.0001
|
|
0.0001 -0.0001 0.0095
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.3391 -0.0210 0.0125
|
|
-0.0210 -0.2083 0.0052
|
|
-0.0124 -0.0053 -0.2036
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[3,6](DSO) -1.670 -1.476 2.018 iso= -0.376
|
|
J[3,6](PSO) 1.487 1.373 -1.779 iso= 0.360
|
|
J[3,6](FC) -0.009 -0.009 -0.009 iso= -0.009
|
|
J[3,6](SD) -0.017 0.009 0.010 iso= 0.001
|
|
J[3,6](SD/FC) 0.010 -0.106 0.096 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[3,6](Total) -0.199 -0.209 0.336 iso= -0.024
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 3 NUCLEUS B = H 7
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-0.0200 0.4222 1.4141
|
|
1.8998 -1.7555 1.2476
|
|
0.7068 0.2613 -1.9755
|
|
Paramagnetic contribution to J (Hz):
|
|
0.1210 -0.2718 -1.3299
|
|
-1.7462 1.7322 -1.1747
|
|
-0.6632 -0.2221 1.8599
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.1431 0.0000 0.0000
|
|
0.0000 -0.1431 0.0000
|
|
0.0000 0.0000 -0.1431
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0088 -0.0088 0.0008
|
|
-0.0125 0.0047 -0.0108
|
|
-0.0012 0.0151 -0.0001
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.1457 -0.1119 -0.1200
|
|
-0.1119 0.0566 0.0435
|
|
-0.1200 0.0435 0.0891
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.1965 0.0297 -0.0350
|
|
0.0291 -0.1051 0.1055
|
|
-0.0777 0.0978 -0.1697
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[3,7](DSO) -1.118 -1.141 -1.492 iso= -1.250
|
|
J[3,7](PSO) 1.117 1.190 1.406 iso= 1.238
|
|
J[3,7](FC) -0.143 -0.143 -0.143 iso= -0.143
|
|
J[3,7](SD) 0.005 -0.012 0.002 iso= -0.001
|
|
J[3,7](SD/FC) 0.109 -0.048 -0.061 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[3,7](Total) -0.031 -0.153 -0.287 iso= -0.157
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 3 NUCLEUS B = H 8
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1555
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
1.2020 -0.5090 0.7064
|
|
2.7035 1.2020 1.5342
|
|
-1.5342 -0.7064 -0.1531
|
|
Paramagnetic contribution to J (Hz):
|
|
-1.1082 0.8023 -0.7014
|
|
-2.3648 -1.1082 -1.4966
|
|
1.4966 0.7014 -0.0763
|
|
Fermi-contact contribution to J (Hz):
|
|
0.0378 0.0000 0.0000
|
|
0.0000 0.0378 0.0000
|
|
0.0000 0.0000 0.0378
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0196 0.0160 0.0001
|
|
-0.0156 0.0196 -0.0129
|
|
0.0129 -0.0001 0.0051
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0519 0.1664 -0.0537
|
|
0.1664 0.0518 0.0537
|
|
-0.0537 0.0537 -0.1038
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.2031 0.4757 -0.0486
|
|
0.4896 0.2030 0.0783
|
|
-0.0783 0.0486 -0.2902
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[3,8](DSO) 0.568 -0.604 2.286 iso= 0.750
|
|
J[3,8](PSO) -0.770 0.357 -1.880 iso= -0.764
|
|
J[3,8](FC) 0.038 0.038 0.038 iso= 0.038
|
|
J[3,8](SD) 0.003 0.021 0.020 iso= 0.015
|
|
J[3,8](SD/FC) -0.034 -0.183 0.217 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[3,8](Total) -0.195 -0.370 0.681 iso= 0.039
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 3 NUCLEUS B = H 10
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.9755 0.2613 0.7068
|
|
1.2476 -1.7555 1.8998
|
|
1.4141 0.4222 -0.0200
|
|
Paramagnetic contribution to J (Hz):
|
|
1.8599 -0.2221 -0.6632
|
|
-1.1747 1.7322 -1.7462
|
|
-1.3299 -0.2718 0.1210
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.1431 0.0000 0.0000
|
|
0.0000 -0.1431 0.0000
|
|
0.0000 0.0000 -0.1431
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0001 0.0151 -0.0012
|
|
-0.0108 0.0047 -0.0125
|
|
0.0008 -0.0088 -0.0088
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0891 0.0435 -0.1200
|
|
0.0435 0.0566 -0.1119
|
|
-0.1200 -0.1119 -0.1457
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.1697 0.0978 -0.0777
|
|
0.1055 -0.1051 0.0291
|
|
-0.0350 0.0297 -0.1965
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[3,10](DSO) -1.118 -1.141 -1.492 iso= -1.250
|
|
J[3,10](PSO) 1.117 1.190 1.406 iso= 1.238
|
|
J[3,10](FC) -0.143 -0.143 -0.143 iso= -0.143
|
|
J[3,10](SD) 0.005 -0.012 0.002 iso= -0.001
|
|
J[3,10](SD/FC) 0.109 -0.048 -0.061 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[3,10](Total) -0.031 -0.153 -0.287 iso= -0.157
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 3 NUCLEUS B = H 11
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6287
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.6995 -0.4307 -1.5622
|
|
0.4307 -1.4826 0.0168
|
|
1.5622 0.0168 2.0538
|
|
Paramagnetic contribution to J (Hz):
|
|
1.5129 0.4186 1.5526
|
|
-0.4186 1.3680 0.1262
|
|
-1.5526 0.1262 -1.8008
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.0089 0.0000 0.0000
|
|
0.0000 -0.0089 0.0000
|
|
0.0000 0.0000 -0.0089
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0176 0.0068 -0.0029
|
|
-0.0068 0.0091 0.0016
|
|
0.0029 0.0016 0.0106
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0095 -0.0001 0.0001
|
|
-0.0001 -0.0939 -0.1655
|
|
0.0001 -0.1655 0.0843
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.2036 -0.0053 -0.0124
|
|
0.0052 -0.2083 -0.0210
|
|
0.0125 -0.0210 0.3391
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[3,11](DSO) -1.670 -1.476 2.018 iso= -0.376
|
|
J[3,11](PSO) 1.487 1.373 -1.779 iso= 0.360
|
|
J[3,11](FC) -0.009 -0.009 -0.009 iso= -0.009
|
|
J[3,11](SD) -0.017 0.009 0.010 iso= 0.001
|
|
J[3,11](SD/FC) 0.010 -0.106 0.096 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[3,11](Total) -0.199 -0.209 0.336 iso= -0.024
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 3 NUCLEUS B = H 12
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1555
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-0.1531 -0.7064 -1.5342
|
|
1.5342 1.2020 2.7035
|
|
0.7064 -0.5090 1.2020
|
|
Paramagnetic contribution to J (Hz):
|
|
-0.0763 0.7014 1.4966
|
|
-1.4966 -1.1082 -2.3648
|
|
-0.7014 0.8023 -1.1082
|
|
Fermi-contact contribution to J (Hz):
|
|
0.0378 0.0000 0.0000
|
|
0.0000 0.0378 0.0000
|
|
0.0000 0.0000 0.0378
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0051 -0.0001 0.0129
|
|
-0.0129 0.0196 -0.0156
|
|
0.0001 0.0160 0.0196
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.1038 0.0537 -0.0537
|
|
0.0537 0.0518 0.1664
|
|
-0.0537 0.1664 0.0519
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.2902 0.0486 -0.0783
|
|
0.0783 0.2030 0.4896
|
|
-0.0486 0.4757 0.2031
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[3,12](DSO) 0.568 -0.604 2.286 iso= 0.750
|
|
J[3,12](PSO) -0.770 0.357 -1.880 iso= -0.764
|
|
J[3,12](FC) 0.038 0.038 0.038 iso= 0.038
|
|
J[3,12](SD) 0.003 0.021 0.020 iso= 0.015
|
|
J[3,12](SD/FC) -0.034 -0.183 0.217 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[3,12](Total) -0.195 -0.370 0.681 iso= 0.039
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 3 NUCLEUS B = H 14
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9471
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.0235 -0.2135 1.6391
|
|
0.2135 -2.8124 0.2135
|
|
1.6391 -0.2135 -1.0235
|
|
Paramagnetic contribution to J (Hz):
|
|
1.0655 0.2389 -1.5008
|
|
-0.2389 2.6900 -0.2389
|
|
-1.5008 0.2389 1.0655
|
|
Fermi-contact contribution to J (Hz):
|
|
2.9736 0.0000 0.0000
|
|
0.0000 2.9736 0.0000
|
|
0.0000 0.0000 2.9736
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0105 -0.0095 -0.0101
|
|
0.0095 0.0140 0.0095
|
|
-0.0101 -0.0095 0.0105
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0115 -0.0001 -0.2258
|
|
-0.0001 -0.0230 -0.0001
|
|
-0.2258 -0.0001 0.0115
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
3.0376 0.0158 -0.0976
|
|
-0.0160 2.8422 -0.0160
|
|
-0.0976 0.0158 3.0376
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[3,14](DSO) -2.812 0.616 -2.663 iso= -1.620
|
|
J[3,14](PSO) 2.690 -0.435 2.566 iso= 1.607
|
|
J[3,14](FC) 2.974 2.974 2.974 iso= 2.974
|
|
J[3,14](SD) 0.014 0.000 0.021 iso= 0.012
|
|
J[3,14](SD/FC) -0.023 -0.214 0.237 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[3,14](Total) 2.842 2.940 3.135 iso= 2.972
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 3 NUCLEUS B = H 15
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-0.0200 -0.7068 1.8998
|
|
-1.4141 -1.9755 -1.2476
|
|
0.4222 -0.2613 -1.7555
|
|
Paramagnetic contribution to J (Hz):
|
|
0.1210 0.6632 -1.7462
|
|
1.3299 1.8599 1.1747
|
|
-0.2718 0.2221 1.7322
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.1431 0.0000 0.0000
|
|
0.0000 -0.1431 0.0000
|
|
0.0000 0.0000 -0.1431
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0088 0.0012 -0.0125
|
|
-0.0007 -0.0001 0.0108
|
|
-0.0088 -0.0151 0.0047
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.1458 0.1199 -0.1118
|
|
0.1199 0.0891 -0.0436
|
|
-0.1118 -0.0436 0.0567
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.1966 0.0776 0.0292
|
|
0.0349 -0.1696 -0.1056
|
|
0.0298 -0.0979 -0.1051
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[3,15](DSO) -1.485 -0.623 -1.642 iso= -1.250
|
|
J[3,15](PSO) 1.442 0.726 1.544 iso= 1.238
|
|
J[3,15](FC) -0.143 -0.143 -0.143 iso= -0.143
|
|
J[3,15](SD) 0.007 -0.013 0.002 iso= -0.001
|
|
J[3,15](SD/FC) 0.148 -0.100 -0.049 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[3,15](Total) -0.031 -0.153 -0.287 iso= -0.157
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 3 NUCLEUS B = H 16
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.7555 -0.2613 0.4222
|
|
-1.2476 -1.9755 -1.4141
|
|
1.8998 -0.7068 -0.0200
|
|
Paramagnetic contribution to J (Hz):
|
|
1.7322 0.2221 -0.2718
|
|
1.1747 1.8599 1.3299
|
|
-1.7462 0.6632 0.1210
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.1431 0.0000 0.0000
|
|
0.0000 -0.1431 0.0000
|
|
0.0000 0.0000 -0.1431
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0047 -0.0151 -0.0088
|
|
0.0108 -0.0001 -0.0007
|
|
-0.0125 0.0012 -0.0088
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0567 -0.0436 -0.1118
|
|
-0.0436 0.0891 0.1199
|
|
-0.1118 0.1199 -0.1458
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.1051 -0.0979 0.0298
|
|
-0.1056 -0.1696 0.0349
|
|
0.0292 0.0776 -0.1966
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[3,16](DSO) -1.485 -0.623 -1.642 iso= -1.250
|
|
J[3,16](PSO) 1.442 0.726 1.544 iso= 1.238
|
|
J[3,16](FC) -0.143 -0.143 -0.143 iso= -0.143
|
|
J[3,16](SD) 0.007 -0.013 0.002 iso= -0.001
|
|
J[3,16](SD/FC) 0.148 -0.100 -0.049 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[3,16](Total) -0.031 -0.153 -0.287 iso= -0.157
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 4 NUCLEUS B = H 6
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1555
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
1.2020 2.7035 1.5342
|
|
-0.5090 1.2020 0.7064
|
|
-0.7064 -1.5342 -0.1531
|
|
Paramagnetic contribution to J (Hz):
|
|
-1.1082 -2.3648 -1.4966
|
|
0.8023 -1.1082 -0.7014
|
|
0.7014 1.4966 -0.0763
|
|
Fermi-contact contribution to J (Hz):
|
|
0.0378 0.0000 0.0000
|
|
0.0000 0.0378 0.0000
|
|
0.0000 0.0000 0.0378
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0196 -0.0156 -0.0129
|
|
0.0160 0.0196 0.0001
|
|
-0.0001 0.0129 0.0051
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0518 0.1664 0.0537
|
|
0.1664 0.0519 -0.0537
|
|
0.0537 -0.0537 -0.1038
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.2030 0.4896 0.0783
|
|
0.4757 0.2031 -0.0486
|
|
0.0486 -0.0783 -0.2902
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[4,6](DSO) 0.568 -0.604 2.286 iso= 0.750
|
|
J[4,6](PSO) -0.770 0.357 -1.880 iso= -0.764
|
|
J[4,6](FC) 0.038 0.038 0.038 iso= 0.038
|
|
J[4,6](SD) 0.003 0.021 0.020 iso= 0.015
|
|
J[4,6](SD/FC) -0.034 -0.183 0.217 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[4,6](Total) -0.195 -0.370 0.681 iso= 0.039
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 4 NUCLEUS B = H 7
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.7555 1.8998 1.2476
|
|
0.4222 -0.0200 1.4141
|
|
0.2613 0.7068 -1.9755
|
|
Paramagnetic contribution to J (Hz):
|
|
1.7322 -1.7462 -1.1747
|
|
-0.2718 0.1210 -1.3299
|
|
-0.2221 -0.6632 1.8599
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.1431 0.0000 0.0000
|
|
0.0000 -0.1431 0.0000
|
|
0.0000 0.0000 -0.1431
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0047 -0.0125 -0.0108
|
|
-0.0088 -0.0088 0.0008
|
|
0.0151 -0.0012 -0.0001
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0566 -0.1119 0.0435
|
|
-0.1119 -0.1457 -0.1200
|
|
0.0435 -0.1200 0.0891
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.1051 0.0291 0.1055
|
|
0.0297 -0.1965 -0.0350
|
|
0.0978 -0.0777 -0.1697
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[4,7](DSO) -1.118 -1.141 -1.492 iso= -1.250
|
|
J[4,7](PSO) 1.117 1.190 1.406 iso= 1.238
|
|
J[4,7](FC) -0.143 -0.143 -0.143 iso= -0.143
|
|
J[4,7](SD) 0.005 -0.012 0.002 iso= -0.001
|
|
J[4,7](SD/FC) 0.109 -0.048 -0.061 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[4,7](Total) -0.031 -0.153 -0.287 iso= -0.157
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 4 NUCLEUS B = H 8
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6287
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.4826 0.0168 0.4307
|
|
0.0168 2.0538 1.5622
|
|
-0.4307 -1.5622 -1.6995
|
|
Paramagnetic contribution to J (Hz):
|
|
1.3680 0.1262 -0.4186
|
|
0.1262 -1.8008 -1.5526
|
|
0.4186 1.5526 1.5129
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.0089 0.0000 0.0000
|
|
0.0000 -0.0089 0.0000
|
|
0.0000 0.0000 -0.0089
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0091 0.0016 -0.0068
|
|
0.0016 0.0106 0.0029
|
|
0.0068 -0.0029 -0.0176
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.0939 -0.1655 -0.0001
|
|
-0.1655 0.0843 0.0001
|
|
-0.0001 0.0001 0.0095
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.2083 -0.0210 0.0052
|
|
-0.0210 0.3391 0.0125
|
|
-0.0053 -0.0124 -0.2036
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[4,8](DSO) -1.670 -1.476 2.018 iso= -0.376
|
|
J[4,8](PSO) 1.487 1.373 -1.779 iso= 0.360
|
|
J[4,8](FC) -0.009 -0.009 -0.009 iso= -0.009
|
|
J[4,8](SD) -0.017 0.009 0.010 iso= 0.001
|
|
J[4,8](SD/FC) 0.010 -0.106 0.096 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[4,8](Total) -0.199 -0.209 0.336 iso= -0.024
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 4 NUCLEUS B = H 10
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9471
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-2.8124 0.2135 0.2135
|
|
-0.2135 -1.0235 1.6391
|
|
-0.2135 1.6391 -1.0235
|
|
Paramagnetic contribution to J (Hz):
|
|
2.6900 -0.2389 -0.2389
|
|
0.2389 1.0655 -1.5008
|
|
0.2389 -1.5008 1.0655
|
|
Fermi-contact contribution to J (Hz):
|
|
2.9736 0.0000 0.0000
|
|
0.0000 2.9736 0.0000
|
|
0.0000 0.0000 2.9736
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0140 0.0095 0.0095
|
|
-0.0095 0.0105 -0.0101
|
|
-0.0095 -0.0101 0.0105
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.0230 -0.0001 -0.0001
|
|
-0.0001 0.0115 -0.2258
|
|
-0.0001 -0.2258 0.0115
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
2.8422 -0.0160 -0.0160
|
|
0.0158 3.0376 -0.0976
|
|
0.0158 -0.0976 3.0376
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[4,10](DSO) -2.812 0.616 -2.663 iso= -1.620
|
|
J[4,10](PSO) 2.690 -0.435 2.566 iso= 1.607
|
|
J[4,10](FC) 2.974 2.974 2.974 iso= 2.974
|
|
J[4,10](SD) 0.014 0.000 0.021 iso= 0.012
|
|
J[4,10](SD/FC) -0.023 -0.214 0.237 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[4,10](Total) 2.842 2.940 3.135 iso= 2.972
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 4 NUCLEUS B = H 11
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.9755 -1.2476 -1.4141
|
|
-0.2613 -1.7555 0.4222
|
|
-0.7068 1.8998 -0.0200
|
|
Paramagnetic contribution to J (Hz):
|
|
1.8599 1.1747 1.3299
|
|
0.2221 1.7322 -0.2718
|
|
0.6632 -1.7462 0.1210
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.1431 0.0000 0.0000
|
|
0.0000 -0.1431 0.0000
|
|
0.0000 0.0000 -0.1431
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0001 0.0108 -0.0007
|
|
-0.0151 0.0047 -0.0088
|
|
0.0012 -0.0125 -0.0088
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0891 -0.0436 0.1199
|
|
-0.0436 0.0567 -0.1118
|
|
0.1199 -0.1118 -0.1458
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.1696 -0.1056 0.0349
|
|
-0.0979 -0.1051 0.0298
|
|
0.0776 0.0292 -0.1966
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[4,11](DSO) -1.485 -0.623 -1.642 iso= -1.250
|
|
J[4,11](PSO) 1.442 0.726 1.544 iso= 1.238
|
|
J[4,11](FC) -0.143 -0.143 -0.143 iso= -0.143
|
|
J[4,11](SD) 0.007 -0.013 0.002 iso= -0.001
|
|
J[4,11](SD/FC) 0.148 -0.100 -0.049 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[4,11](Total) -0.031 -0.153 -0.287 iso= -0.157
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 4 NUCLEUS B = H 12
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.9755 -1.4141 -1.2476
|
|
-0.7068 -0.0200 1.8998
|
|
-0.2613 0.4222 -1.7555
|
|
Paramagnetic contribution to J (Hz):
|
|
1.8599 1.3299 1.1747
|
|
0.6632 0.1210 -1.7462
|
|
0.2221 -0.2718 1.7322
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.1431 0.0000 0.0000
|
|
0.0000 -0.1431 0.0000
|
|
0.0000 0.0000 -0.1431
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0001 -0.0007 0.0108
|
|
0.0012 -0.0088 -0.0125
|
|
-0.0151 -0.0088 0.0047
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0891 0.1199 -0.0436
|
|
0.1199 -0.1458 -0.1118
|
|
-0.0436 -0.1118 0.0567
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.1696 0.0349 -0.1056
|
|
0.0776 -0.1966 0.0292
|
|
-0.0979 0.0298 -0.1051
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[4,12](DSO) -1.485 -0.623 -1.642 iso= -1.250
|
|
J[4,12](PSO) 1.442 0.726 1.544 iso= 1.238
|
|
J[4,12](FC) -0.143 -0.143 -0.143 iso= -0.143
|
|
J[4,12](SD) 0.007 -0.013 0.002 iso= -0.001
|
|
J[4,12](SD/FC) 0.148 -0.100 -0.049 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[4,12](Total) -0.031 -0.153 -0.287 iso= -0.157
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 4 NUCLEUS B = H 14
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.7555 1.2476 1.8998
|
|
0.2613 -1.9755 0.7068
|
|
0.4222 1.4141 -0.0200
|
|
Paramagnetic contribution to J (Hz):
|
|
1.7322 -1.1747 -1.7462
|
|
-0.2221 1.8599 -0.6632
|
|
-0.2718 -1.3299 0.1210
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.1431 0.0000 0.0000
|
|
0.0000 -0.1431 0.0000
|
|
0.0000 0.0000 -0.1431
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0047 -0.0108 -0.0125
|
|
0.0151 -0.0001 -0.0012
|
|
-0.0088 0.0008 -0.0088
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0566 0.0435 -0.1119
|
|
0.0435 0.0891 -0.1200
|
|
-0.1119 -0.1200 -0.1457
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.1051 0.1055 0.0291
|
|
0.0978 -0.1697 -0.0777
|
|
0.0297 -0.0350 -0.1965
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[4,14](DSO) -1.118 -1.141 -1.492 iso= -1.250
|
|
J[4,14](PSO) 1.117 1.190 1.406 iso= 1.238
|
|
J[4,14](FC) -0.143 -0.143 -0.143 iso= -0.143
|
|
J[4,14](SD) 0.005 -0.012 0.002 iso= -0.001
|
|
J[4,14](SD/FC) 0.109 -0.048 -0.061 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[4,14](Total) -0.031 -0.153 -0.287 iso= -0.157
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 4 NUCLEUS B = H 15
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1555
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
1.2020 1.5342 2.7035
|
|
-0.7064 -0.1531 -1.5342
|
|
-0.5090 0.7064 1.2020
|
|
Paramagnetic contribution to J (Hz):
|
|
-1.1082 -1.4966 -2.3648
|
|
0.7014 -0.0763 1.4966
|
|
0.8023 -0.7014 -1.1082
|
|
Fermi-contact contribution to J (Hz):
|
|
0.0378 0.0000 0.0000
|
|
0.0000 0.0378 0.0000
|
|
0.0000 0.0000 0.0378
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0196 -0.0129 -0.0156
|
|
-0.0001 0.0051 0.0129
|
|
0.0160 0.0001 0.0196
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0518 0.0537 0.1664
|
|
0.0537 -0.1038 -0.0537
|
|
0.1664 -0.0537 0.0519
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.2030 0.0783 0.4896
|
|
0.0486 -0.2902 -0.0783
|
|
0.4757 -0.0486 0.2031
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[4,15](DSO) 0.568 -0.604 2.286 iso= 0.750
|
|
J[4,15](PSO) -0.770 0.357 -1.880 iso= -0.764
|
|
J[4,15](FC) 0.038 0.038 0.038 iso= 0.038
|
|
J[4,15](SD) 0.003 0.021 0.020 iso= 0.015
|
|
J[4,15](SD/FC) -0.034 -0.183 0.217 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[4,15](Total) -0.195 -0.370 0.681 iso= 0.039
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 4 NUCLEUS B = H 16
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6287
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.4826 0.4307 0.0168
|
|
-0.4307 -1.6995 -1.5622
|
|
0.0168 1.5622 2.0538
|
|
Paramagnetic contribution to J (Hz):
|
|
1.3680 -0.4186 0.1262
|
|
0.4186 1.5129 1.5526
|
|
0.1262 -1.5526 -1.8008
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.0089 0.0000 0.0000
|
|
0.0000 -0.0089 0.0000
|
|
0.0000 0.0000 -0.0089
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0091 -0.0068 0.0016
|
|
0.0068 -0.0176 -0.0029
|
|
0.0016 0.0029 0.0106
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.0939 -0.0001 -0.1655
|
|
-0.0001 0.0095 0.0001
|
|
-0.1655 0.0001 0.0843
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.2083 0.0052 -0.0210
|
|
-0.0053 -0.2036 -0.0124
|
|
-0.0210 0.0125 0.3391
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[4,16](DSO) -1.670 -1.476 2.018 iso= -0.376
|
|
J[4,16](PSO) 1.487 1.373 -1.779 iso= 0.360
|
|
J[4,16](FC) -0.009 -0.009 -0.009 iso= -0.009
|
|
J[4,16](SD) -0.017 0.009 0.010 iso= 0.001
|
|
J[4,16](SD/FC) 0.010 -0.106 0.096 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[4,16](Total) -0.199 -0.209 0.336 iso= -0.024
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 6 NUCLEUS B = H 7
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7916
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-8.2889 3.1583 4.0619
|
|
-4.0619 0.7376 7.3004
|
|
-3.1583 6.2243 0.7376
|
|
Paramagnetic contribution to J (Hz):
|
|
8.0732 -2.8899 -3.7406
|
|
3.7406 0.0762 -5.2115
|
|
2.8899 -4.0621 0.0762
|
|
Fermi-contact contribution to J (Hz):
|
|
-13.8914 0.0000 0.0000
|
|
0.0000 -13.8914 0.0000
|
|
0.0000 0.0000 -13.8914
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.8369 0.4407 0.3726
|
|
-0.3726 0.0938 0.4479
|
|
-0.4408 0.4345 0.0938
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-2.9539 -0.2997 0.3021
|
|
-0.2997 1.4773 -2.6385
|
|
0.3021 -2.6385 1.4767
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-16.2241 0.4095 0.9959
|
|
-0.9935 -11.5065 -0.1016
|
|
-0.4071 -0.0418 -11.5071
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[6,7](DSO) -5.933 7.479 -8.360 iso= -2.271
|
|
J[6,7](PSO) 4.635 -4.544 8.134 iso= 2.742
|
|
J[6,7](FC) -13.891 -13.891 -13.891 iso= -13.891
|
|
J[6,7](SD) -0.347 0.535 0.836 iso= 0.342
|
|
J[6,7](SD/FC) 4.136 -1.164 -2.973 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[6,7](Total) -11.399 -11.584 -16.254 iso= -13.079
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 6 NUCLEUS B = H 8
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7916
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
0.7376 -6.2243 -3.1583
|
|
-7.3004 0.7376 4.0619
|
|
4.0619 -3.1583 -8.2889
|
|
Paramagnetic contribution to J (Hz):
|
|
0.0762 4.0621 2.8899
|
|
5.2115 0.0762 -3.7406
|
|
-3.7406 2.8899 8.0732
|
|
Fermi-contact contribution to J (Hz):
|
|
-13.8914 0.0000 0.0000
|
|
0.0000 -13.8914 0.0000
|
|
0.0000 0.0000 -13.8914
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0938 -0.4345 -0.4408
|
|
-0.4479 0.0938 0.3726
|
|
0.3726 -0.4407 0.8369
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
1.4767 2.6385 0.3021
|
|
2.6385 1.4773 0.2997
|
|
0.3021 0.2997 -2.9539
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-11.5071 0.0418 -0.4071
|
|
0.1016 -11.5065 0.9935
|
|
0.9959 -0.4095 -16.2241
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[6,8](DSO) -5.933 7.479 -8.360 iso= -2.271
|
|
J[6,8](PSO) 4.635 -4.544 8.134 iso= 2.742
|
|
J[6,8](FC) -13.891 -13.891 -13.891 iso= -13.891
|
|
J[6,8](SD) -0.347 0.535 0.836 iso= 0.342
|
|
J[6,8](SD/FC) 4.136 -1.164 -2.973 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[6,8](Total) -11.399 -11.584 -16.254 iso= -13.079
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 6 NUCLEUS B = H 10
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.7555 -0.2613 -0.4222
|
|
-1.2476 -1.9755 1.4141
|
|
-1.8998 0.7068 -0.0200
|
|
Paramagnetic contribution to J (Hz):
|
|
1.7322 0.2221 0.2718
|
|
1.1747 1.8599 -1.3299
|
|
1.7462 -0.6632 0.1210
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.1431 0.0000 0.0000
|
|
0.0000 -0.1431 0.0000
|
|
0.0000 0.0000 -0.1431
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0047 -0.0151 0.0088
|
|
0.0108 -0.0001 0.0008
|
|
0.0125 -0.0012 -0.0088
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0566 -0.0435 0.1119
|
|
-0.0435 0.0891 -0.1200
|
|
0.1119 -0.1200 -0.1457
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.1051 -0.0978 -0.0297
|
|
-0.1055 -0.1697 -0.0350
|
|
-0.0291 -0.0777 -0.1965
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[6,10](DSO) -1.488 -0.622 -1.642 iso= -1.250
|
|
J[6,10](PSO) 1.445 0.725 1.544 iso= 1.238
|
|
J[6,10](FC) -0.143 -0.143 -0.143 iso= -0.143
|
|
J[6,10](SD) 0.007 -0.013 0.002 iso= -0.001
|
|
J[6,10](SD/FC) 0.149 -0.100 -0.049 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[6,10](Total) -0.031 -0.153 -0.287 iso= -0.157
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 6 NUCLEUS B = H 11
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9471
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.0235 -0.2135 -1.6391
|
|
0.2135 -2.8124 -0.2135
|
|
-1.6391 0.2135 -1.0235
|
|
Paramagnetic contribution to J (Hz):
|
|
1.0655 0.2389 1.5008
|
|
-0.2389 2.6900 0.2389
|
|
1.5008 -0.2389 1.0655
|
|
Fermi-contact contribution to J (Hz):
|
|
2.9736 0.0000 0.0000
|
|
0.0000 2.9736 0.0000
|
|
0.0000 0.0000 2.9736
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0105 -0.0095 0.0101
|
|
0.0095 0.0140 -0.0095
|
|
0.0101 0.0095 0.0105
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0115 0.0001 0.2258
|
|
0.0001 -0.0230 -0.0001
|
|
0.2258 -0.0001 0.0115
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
3.0376 0.0160 0.0976
|
|
-0.0158 2.8422 0.0158
|
|
0.0976 -0.0160 3.0376
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[6,11](DSO) -2.812 0.616 -2.663 iso= -1.620
|
|
J[6,11](PSO) 2.690 -0.435 2.566 iso= 1.607
|
|
J[6,11](FC) 2.974 2.974 2.974 iso= 2.974
|
|
J[6,11](SD) 0.014 0.000 0.021 iso= 0.012
|
|
J[6,11](SD/FC) -0.023 -0.214 0.237 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[6,11](Total) 2.842 2.940 3.135 iso= 2.972
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 6 NUCLEUS B = H 12
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-0.0200 -0.7068 -1.8998
|
|
-1.4141 -1.9755 1.2476
|
|
-0.4222 0.2613 -1.7555
|
|
Paramagnetic contribution to J (Hz):
|
|
0.1210 0.6632 1.7462
|
|
1.3299 1.8599 -1.1747
|
|
0.2718 -0.2221 1.7322
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.1431 0.0000 0.0000
|
|
0.0000 -0.1431 0.0000
|
|
0.0000 0.0000 -0.1431
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0088 0.0012 0.0125
|
|
-0.0008 -0.0001 -0.0108
|
|
0.0088 0.0151 0.0047
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.1457 0.1200 0.1119
|
|
0.1200 0.0891 0.0435
|
|
0.1119 0.0435 0.0566
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.1965 0.0777 -0.0291
|
|
0.0350 -0.1697 0.1055
|
|
-0.0297 0.0978 -0.1051
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[6,12](DSO) -1.488 -0.622 -1.642 iso= -1.250
|
|
J[6,12](PSO) 1.445 0.725 1.544 iso= 1.238
|
|
J[6,12](FC) -0.143 -0.143 -0.143 iso= -0.143
|
|
J[6,12](SD) 0.007 -0.013 0.002 iso= -0.001
|
|
J[6,12](SD/FC) 0.149 -0.100 -0.049 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[6,12](Total) -0.031 -0.153 -0.287 iso= -0.157
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 6 NUCLEUS B = H 14
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6287
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.6995 -0.4307 1.5622
|
|
0.4307 -1.4826 -0.0168
|
|
-1.5622 -0.0168 2.0538
|
|
Paramagnetic contribution to J (Hz):
|
|
1.5129 0.4186 -1.5526
|
|
-0.4186 1.3680 -0.1262
|
|
1.5526 -0.1262 -1.8008
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.0089 0.0000 0.0000
|
|
0.0000 -0.0089 0.0000
|
|
0.0000 0.0000 -0.0089
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0176 0.0068 0.0029
|
|
-0.0068 0.0091 -0.0016
|
|
-0.0029 -0.0016 0.0106
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0095 0.0001 0.0001
|
|
0.0001 -0.0939 0.1655
|
|
0.0001 0.1655 0.0843
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.2036 -0.0052 0.0125
|
|
0.0053 -0.2083 0.0210
|
|
-0.0124 0.0210 0.3391
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[6,14](DSO) -1.670 -1.476 2.018 iso= -0.376
|
|
J[6,14](PSO) 1.487 1.373 -1.780 iso= 0.360
|
|
J[6,14](FC) -0.009 -0.009 -0.009 iso= -0.009
|
|
J[6,14](SD) -0.017 0.009 0.010 iso= 0.001
|
|
J[6,14](SD/FC) 0.011 -0.107 0.096 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[6,14](Total) -0.199 -0.209 0.336 iso= -0.024
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 6 NUCLEUS B = H 15
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1555
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-0.1531 -0.7064 1.5342
|
|
1.5342 1.2020 -2.7035
|
|
-0.7064 0.5090 1.2020
|
|
Paramagnetic contribution to J (Hz):
|
|
-0.0763 0.7014 -1.4966
|
|
-1.4966 -1.1082 2.3648
|
|
0.7014 -0.8023 -1.1082
|
|
Fermi-contact contribution to J (Hz):
|
|
0.0378 0.0000 0.0000
|
|
0.0000 0.0378 0.0000
|
|
0.0000 0.0000 0.0378
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0051 -0.0001 -0.0129
|
|
-0.0129 0.0196 0.0156
|
|
-0.0001 -0.0160 0.0196
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.1038 0.0537 0.0537
|
|
0.0537 0.0519 -0.1664
|
|
0.0537 -0.1664 0.0518
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.2902 0.0486 0.0783
|
|
0.0783 0.2031 -0.4896
|
|
0.0486 -0.4757 0.2030
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[6,15](DSO) 0.568 -0.604 2.286 iso= 0.750
|
|
J[6,15](PSO) -0.770 0.357 -1.880 iso= -0.764
|
|
J[6,15](FC) 0.038 0.038 0.038 iso= 0.038
|
|
J[6,15](SD) 0.003 0.021 0.020 iso= 0.015
|
|
J[6,15](SD/FC) -0.034 -0.183 0.217 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[6,15](Total) -0.195 -0.370 0.681 iso= 0.039
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 6 NUCLEUS B = H 16
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.9755 0.2613 -0.7068
|
|
1.2476 -1.7555 -1.8998
|
|
-1.4141 -0.4222 -0.0200
|
|
Paramagnetic contribution to J (Hz):
|
|
1.8599 -0.2221 0.6632
|
|
-1.1747 1.7322 1.7462
|
|
1.3299 0.2718 0.1210
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.1431 0.0000 0.0000
|
|
0.0000 -0.1431 0.0000
|
|
0.0000 0.0000 -0.1431
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0001 0.0151 0.0012
|
|
-0.0108 0.0047 0.0125
|
|
-0.0007 0.0088 -0.0088
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0891 0.0436 0.1199
|
|
0.0436 0.0567 0.1118
|
|
0.1199 0.1118 -0.1458
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.1696 0.0979 0.0776
|
|
0.1056 -0.1051 -0.0292
|
|
0.0349 -0.0298 -0.1966
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[6,16](DSO) -1.116 -1.142 -1.493 iso= -1.250
|
|
J[6,16](PSO) 1.114 1.192 1.407 iso= 1.238
|
|
J[6,16](FC) -0.143 -0.143 -0.143 iso= -0.143
|
|
J[6,16](SD) 0.005 -0.012 0.002 iso= -0.001
|
|
J[6,16](SD/FC) 0.109 -0.048 -0.061 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[6,16](Total) -0.031 -0.153 -0.287 iso= -0.157
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 7 NUCLEUS B = H 8
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7916
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
0.7376 3.1583 6.2243
|
|
-4.0619 -8.2889 -3.1583
|
|
7.3004 4.0619 0.7376
|
|
Paramagnetic contribution to J (Hz):
|
|
0.0762 -2.8899 -4.0621
|
|
3.7406 8.0732 2.8899
|
|
-5.2115 -3.7406 0.0762
|
|
Fermi-contact contribution to J (Hz):
|
|
-13.8914 0.0000 0.0000
|
|
0.0000 -13.8914 0.0000
|
|
0.0000 0.0000 -13.8914
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0938 0.4407 0.4345
|
|
-0.3726 0.8369 -0.4408
|
|
0.4479 0.3726 0.0938
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
1.4773 -0.2997 -2.6385
|
|
-0.2997 -2.9539 0.3021
|
|
-2.6385 0.3021 1.4767
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-11.5065 0.4095 -0.0418
|
|
-0.9935 -16.2241 -0.4071
|
|
-0.1016 0.9959 -11.5071
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[7,8](DSO) -5.933 7.480 -8.361 iso= -2.271
|
|
J[7,8](PSO) 4.635 -4.545 8.135 iso= 2.742
|
|
J[7,8](FC) -13.891 -13.891 -13.891 iso= -13.891
|
|
J[7,8](SD) -0.347 0.535 0.836 iso= 0.342
|
|
J[7,8](SD/FC) 4.137 -1.164 -2.973 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[7,8](Total) -11.399 -11.584 -16.254 iso= -13.079
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 7 NUCLEUS B = H 10
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1555
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
1.2020 0.7064 0.5090
|
|
-1.5342 -0.1531 0.7064
|
|
-2.7035 -1.5342 1.2020
|
|
Paramagnetic contribution to J (Hz):
|
|
-1.1082 -0.7014 -0.8023
|
|
1.4966 -0.0763 -0.7014
|
|
2.3648 1.4966 -1.1082
|
|
Fermi-contact contribution to J (Hz):
|
|
0.0378 0.0000 0.0000
|
|
0.0000 0.0378 0.0000
|
|
0.0000 0.0000 0.0378
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0196 0.0001 -0.0160
|
|
0.0129 0.0051 0.0001
|
|
0.0156 0.0129 0.0196
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0519 -0.0537 -0.1664
|
|
-0.0537 -0.1038 -0.0537
|
|
-0.1664 -0.0537 0.0518
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.2031 -0.0486 -0.4757
|
|
-0.0783 -0.2902 -0.0486
|
|
-0.4896 -0.0783 0.2030
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[7,10](DSO) 0.568 -0.604 2.286 iso= 0.750
|
|
J[7,10](PSO) -0.770 0.357 -1.880 iso= -0.764
|
|
J[7,10](FC) 0.038 0.038 0.038 iso= 0.038
|
|
J[7,10](SD) 0.003 0.021 0.020 iso= 0.015
|
|
J[7,10](SD/FC) -0.034 -0.183 0.217 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[7,10](Total) -0.195 -0.370 0.681 iso= 0.039
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 7 NUCLEUS B = H 11
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-0.0200 1.4141 -0.4222
|
|
0.7068 -1.9755 -0.2613
|
|
-1.8998 -1.2476 -1.7555
|
|
Paramagnetic contribution to J (Hz):
|
|
0.1210 -1.3299 0.2718
|
|
-0.6632 1.8599 0.2221
|
|
1.7462 1.1747 1.7322
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.1431 0.0000 0.0000
|
|
0.0000 -0.1431 0.0000
|
|
0.0000 0.0000 -0.1431
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0088 0.0008 0.0088
|
|
-0.0012 -0.0001 -0.0151
|
|
0.0125 0.0108 0.0047
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.1457 -0.1200 0.1119
|
|
-0.1200 0.0891 -0.0435
|
|
0.1119 -0.0435 0.0566
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.1965 -0.0350 -0.0297
|
|
-0.0777 -0.1697 -0.0978
|
|
-0.0291 -0.1055 -0.1051
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[7,11](DSO) -1.118 -1.141 -1.492 iso= -1.250
|
|
J[7,11](PSO) 1.117 1.190 1.406 iso= 1.238
|
|
J[7,11](FC) -0.143 -0.143 -0.143 iso= -0.143
|
|
J[7,11](SD) 0.005 -0.012 0.002 iso= -0.001
|
|
J[7,11](SD/FC) 0.109 -0.048 -0.061 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[7,11](Total) -0.031 -0.153 -0.287 iso= -0.157
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 7 NUCLEUS B = H 12
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6287
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
2.0538 1.5622 -0.0168
|
|
-1.5622 -1.6995 0.4307
|
|
-0.0168 -0.4307 -1.4826
|
|
Paramagnetic contribution to J (Hz):
|
|
-1.8008 -1.5526 -0.1262
|
|
1.5526 1.5129 -0.4186
|
|
-0.1262 0.4186 1.3680
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.0089 0.0000 0.0000
|
|
0.0000 -0.0089 0.0000
|
|
0.0000 0.0000 -0.0089
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0106 0.0029 -0.0016
|
|
-0.0029 -0.0176 -0.0068
|
|
-0.0016 0.0068 0.0091
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0843 0.0001 0.1655
|
|
0.0001 0.0095 0.0001
|
|
0.1655 0.0001 -0.0939
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.3391 0.0125 0.0210
|
|
-0.0124 -0.2036 0.0053
|
|
0.0210 -0.0052 -0.2083
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[7,12](DSO) -1.670 -1.476 2.018 iso= -0.376
|
|
J[7,12](PSO) 1.487 1.373 -1.779 iso= 0.360
|
|
J[7,12](FC) -0.009 -0.009 -0.009 iso= -0.009
|
|
J[7,12](SD) -0.017 0.009 0.010 iso= 0.001
|
|
J[7,12](SD/FC) 0.010 -0.106 0.096 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[7,12](Total) -0.199 -0.209 0.336 iso= -0.024
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 7 NUCLEUS B = H 14
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1555
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-0.1531 -1.5342 0.7064
|
|
0.7064 1.2020 0.5090
|
|
-1.5342 -2.7035 1.2020
|
|
Paramagnetic contribution to J (Hz):
|
|
-0.0763 1.4966 -0.7014
|
|
-0.7014 -1.1082 -0.8023
|
|
1.4966 2.3648 -1.1082
|
|
Fermi-contact contribution to J (Hz):
|
|
0.0378 0.0000 0.0000
|
|
0.0000 0.0378 0.0000
|
|
0.0000 0.0000 0.0378
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0051 0.0129 0.0001
|
|
0.0001 0.0196 -0.0160
|
|
0.0129 0.0156 0.0196
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.1038 -0.0537 -0.0537
|
|
-0.0537 0.0519 -0.1664
|
|
-0.0537 -0.1664 0.0518
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.2902 -0.0783 -0.0486
|
|
-0.0486 0.2031 -0.4757
|
|
-0.0783 -0.4896 0.2030
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[7,14](DSO) 0.568 -0.604 2.286 iso= 0.750
|
|
J[7,14](PSO) -0.770 0.357 -1.880 iso= -0.764
|
|
J[7,14](FC) 0.038 0.038 0.038 iso= 0.038
|
|
J[7,14](SD) 0.003 0.021 0.020 iso= 0.015
|
|
J[7,14](SD/FC) -0.034 -0.183 0.217 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[7,14](Total) -0.195 -0.370 0.681 iso= 0.039
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 7 NUCLEUS B = H 15
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6287
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.6995 -1.5622 0.4307
|
|
1.5622 2.0538 -0.0168
|
|
-0.4307 -0.0168 -1.4826
|
|
Paramagnetic contribution to J (Hz):
|
|
1.5129 1.5526 -0.4186
|
|
-1.5526 -1.8008 -0.1262
|
|
0.4186 -0.1262 1.3680
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.0089 0.0000 0.0000
|
|
0.0000 -0.0089 0.0000
|
|
0.0000 0.0000 -0.0089
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0176 -0.0029 -0.0068
|
|
0.0029 0.0106 -0.0016
|
|
0.0068 -0.0016 0.0091
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0095 0.0001 0.0001
|
|
0.0001 0.0843 0.1655
|
|
0.0001 0.1655 -0.0939
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.2036 -0.0124 0.0053
|
|
0.0125 0.3391 0.0210
|
|
-0.0052 0.0210 -0.2083
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[7,15](DSO) -1.670 -1.476 2.018 iso= -0.376
|
|
J[7,15](PSO) 1.487 1.373 -1.779 iso= 0.360
|
|
J[7,15](FC) -0.009 -0.009 -0.009 iso= -0.009
|
|
J[7,15](SD) -0.017 0.009 0.010 iso= 0.001
|
|
J[7,15](SD/FC) 0.010 -0.106 0.096 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[7,15](Total) -0.199 -0.209 0.336 iso= -0.024
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 7 NUCLEUS B = H 16
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.9755 0.7068 -0.2613
|
|
1.4141 -0.0200 -0.4222
|
|
-1.2476 -1.8998 -1.7555
|
|
Paramagnetic contribution to J (Hz):
|
|
1.8599 -0.6632 0.2221
|
|
-1.3299 0.1210 0.2718
|
|
1.1747 1.7462 1.7322
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.1431 0.0000 0.0000
|
|
0.0000 -0.1431 0.0000
|
|
0.0000 0.0000 -0.1431
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0001 -0.0012 -0.0151
|
|
0.0008 -0.0088 0.0088
|
|
0.0108 0.0125 0.0047
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0891 -0.1200 -0.0435
|
|
-0.1200 -0.1457 0.1119
|
|
-0.0435 0.1119 0.0566
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.1697 -0.0777 -0.0978
|
|
-0.0350 -0.1965 -0.0297
|
|
-0.1055 -0.0291 -0.1051
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[7,16](DSO) -1.118 -1.141 -1.492 iso= -1.250
|
|
J[7,16](PSO) 1.117 1.190 1.406 iso= 1.238
|
|
J[7,16](FC) -0.143 -0.143 -0.143 iso= -0.143
|
|
J[7,16](SD) 0.005 -0.012 0.002 iso= -0.001
|
|
J[7,16](SD/FC) 0.109 -0.048 -0.061 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[7,16](Total) -0.031 -0.153 -0.287 iso= -0.157
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 8 NUCLEUS B = H 10
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6287
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.4826 0.4307 -0.0168
|
|
-0.4307 -1.6995 1.5622
|
|
-0.0168 -1.5622 2.0538
|
|
Paramagnetic contribution to J (Hz):
|
|
1.3680 -0.4186 -0.1262
|
|
0.4186 1.5129 -1.5526
|
|
-0.1262 1.5526 -1.8008
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.0089 0.0000 0.0000
|
|
0.0000 -0.0089 0.0000
|
|
0.0000 0.0000 -0.0089
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0091 -0.0068 -0.0016
|
|
0.0068 -0.0176 0.0029
|
|
-0.0016 -0.0029 0.0106
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.0939 -0.0001 0.1655
|
|
-0.0001 0.0095 -0.0001
|
|
0.1655 -0.0001 0.0843
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.2083 0.0052 0.0210
|
|
-0.0053 -0.2036 0.0124
|
|
0.0210 -0.0125 0.3391
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[8,10](DSO) -1.670 -1.476 2.018 iso= -0.376
|
|
J[8,10](PSO) 1.487 1.373 -1.779 iso= 0.360
|
|
J[8,10](FC) -0.009 -0.009 -0.009 iso= -0.009
|
|
J[8,10](SD) -0.017 0.009 0.010 iso= 0.001
|
|
J[8,10](SD/FC) 0.010 -0.106 0.096 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[8,10](Total) -0.199 -0.209 0.336 iso= -0.024
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 8 NUCLEUS B = H 11
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.7555 1.2476 -1.8998
|
|
0.2613 -1.9755 -0.7068
|
|
-0.4222 -1.4141 -0.0200
|
|
Paramagnetic contribution to J (Hz):
|
|
1.7322 -1.1747 1.7462
|
|
-0.2221 1.8599 0.6632
|
|
0.2718 1.3299 0.1210
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.1431 0.0000 0.0000
|
|
0.0000 -0.1431 0.0000
|
|
0.0000 0.0000 -0.1431
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0047 -0.0108 0.0125
|
|
0.0151 -0.0001 0.0012
|
|
0.0088 -0.0008 -0.0088
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0566 0.0435 0.1119
|
|
0.0435 0.0891 0.1200
|
|
0.1119 0.1200 -0.1457
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.1051 0.1055 -0.0291
|
|
0.0978 -0.1697 0.0777
|
|
-0.0297 0.0350 -0.1965
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[8,11](DSO) -1.118 -1.141 -1.492 iso= -1.250
|
|
J[8,11](PSO) 1.117 1.190 1.406 iso= 1.238
|
|
J[8,11](FC) -0.143 -0.143 -0.143 iso= -0.143
|
|
J[8,11](SD) 0.005 -0.012 0.002 iso= -0.001
|
|
J[8,11](SD/FC) 0.109 -0.048 -0.061 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[8,11](Total) -0.031 -0.153 -0.287 iso= -0.157
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 8 NUCLEUS B = H 12
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1555
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
1.2020 1.5342 -2.7035
|
|
-0.7064 -0.1531 1.5342
|
|
0.5090 -0.7064 1.2020
|
|
Paramagnetic contribution to J (Hz):
|
|
-1.1082 -1.4966 2.3648
|
|
0.7014 -0.0763 -1.4966
|
|
-0.8023 0.7014 -1.1082
|
|
Fermi-contact contribution to J (Hz):
|
|
0.0378 0.0000 0.0000
|
|
0.0000 0.0378 0.0000
|
|
0.0000 0.0000 0.0378
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0196 -0.0129 0.0156
|
|
-0.0001 0.0051 -0.0129
|
|
-0.0160 -0.0001 0.0196
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0518 0.0537 -0.1664
|
|
0.0537 -0.1038 0.0537
|
|
-0.1664 0.0537 0.0519
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.2030 0.0783 -0.4896
|
|
0.0486 -0.2902 0.0783
|
|
-0.4757 0.0486 0.2031
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[8,12](DSO) 0.568 -0.604 2.286 iso= 0.750
|
|
J[8,12](PSO) -0.770 0.357 -1.880 iso= -0.764
|
|
J[8,12](FC) 0.038 0.038 0.038 iso= 0.038
|
|
J[8,12](SD) 0.003 0.021 0.020 iso= 0.015
|
|
J[8,12](SD/FC) -0.034 -0.183 0.217 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[8,12](Total) -0.195 -0.370 0.681 iso= 0.039
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 8 NUCLEUS B = H 14
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.9755 -1.2476 1.4141
|
|
-0.2613 -1.7555 -0.4222
|
|
0.7068 -1.8998 -0.0200
|
|
Paramagnetic contribution to J (Hz):
|
|
1.8599 1.1747 -1.3299
|
|
0.2221 1.7322 0.2718
|
|
-0.6632 1.7462 0.1210
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.1431 0.0000 0.0000
|
|
0.0000 -0.1431 0.0000
|
|
0.0000 0.0000 -0.1431
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0001 0.0108 0.0007
|
|
-0.0151 0.0047 0.0088
|
|
-0.0012 0.0125 -0.0088
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0891 -0.0436 -0.1199
|
|
-0.0436 0.0567 0.1118
|
|
-0.1199 0.1118 -0.1458
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.1696 -0.1056 -0.0349
|
|
-0.0979 -0.1051 -0.0298
|
|
-0.0776 -0.0292 -0.1966
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[8,14](DSO) -1.485 -0.623 -1.642 iso= -1.250
|
|
J[8,14](PSO) 1.442 0.726 1.544 iso= 1.238
|
|
J[8,14](FC) -0.143 -0.143 -0.143 iso= -0.143
|
|
J[8,14](SD) 0.007 -0.013 0.002 iso= -0.001
|
|
J[8,14](SD/FC) 0.148 -0.100 -0.049 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[8,14](Total) -0.031 -0.153 -0.287 iso= -0.157
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 8 NUCLEUS B = H 15
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.9755 -1.4141 1.2476
|
|
-0.7068 -0.0200 -1.8998
|
|
0.2613 -0.4222 -1.7555
|
|
Paramagnetic contribution to J (Hz):
|
|
1.8599 1.3299 -1.1747
|
|
0.6632 0.1210 1.7462
|
|
-0.2221 0.2718 1.7322
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.1431 0.0000 0.0000
|
|
0.0000 -0.1431 0.0000
|
|
0.0000 0.0000 -0.1431
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0001 -0.0007 -0.0108
|
|
0.0012 -0.0088 0.0125
|
|
0.0151 0.0088 0.0047
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0891 0.1199 0.0436
|
|
0.1199 -0.1458 0.1118
|
|
0.0436 0.1118 0.0567
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.1696 0.0349 0.1056
|
|
0.0776 -0.1966 -0.0292
|
|
0.0979 -0.0298 -0.1051
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[8,15](DSO) -1.485 -0.623 -1.642 iso= -1.250
|
|
J[8,15](PSO) 1.442 0.726 1.544 iso= 1.238
|
|
J[8,15](FC) -0.143 -0.143 -0.143 iso= -0.143
|
|
J[8,15](SD) 0.007 -0.013 0.002 iso= -0.001
|
|
J[8,15](SD/FC) 0.148 -0.100 -0.049 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[8,15](Total) -0.031 -0.153 -0.287 iso= -0.157
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 8 NUCLEUS B = H 16
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9471
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-2.8124 0.2135 -0.2135
|
|
-0.2135 -1.0235 -1.6391
|
|
0.2135 -1.6391 -1.0235
|
|
Paramagnetic contribution to J (Hz):
|
|
2.6900 -0.2389 0.2389
|
|
0.2389 1.0655 1.5008
|
|
-0.2389 1.5008 1.0655
|
|
Fermi-contact contribution to J (Hz):
|
|
2.9736 0.0000 0.0000
|
|
0.0000 2.9736 0.0000
|
|
0.0000 0.0000 2.9736
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0140 0.0095 -0.0095
|
|
-0.0095 0.0105 0.0101
|
|
0.0095 0.0101 0.0105
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.0230 -0.0001 0.0001
|
|
-0.0001 0.0115 0.2258
|
|
0.0001 0.2258 0.0115
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
2.8422 -0.0160 0.0160
|
|
0.0158 3.0376 0.0976
|
|
-0.0158 0.0976 3.0376
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[8,16](DSO) -2.812 0.616 -2.663 iso= -1.620
|
|
J[8,16](PSO) 2.690 -0.435 2.566 iso= 1.607
|
|
J[8,16](FC) 2.974 2.974 2.974 iso= 2.974
|
|
J[8,16](SD) 0.014 0.000 0.021 iso= 0.012
|
|
J[8,16](SD/FC) -0.023 -0.214 0.237 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[8,16](Total) 2.842 2.940 3.135 iso= 2.972
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 10 NUCLEUS B = H 11
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7916
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
0.7376 7.3004 4.0619
|
|
6.2243 0.7376 3.1583
|
|
-3.1583 -4.0619 -8.2889
|
|
Paramagnetic contribution to J (Hz):
|
|
0.0762 -5.2115 -3.7406
|
|
-4.0621 0.0762 -2.8899
|
|
2.8899 3.7406 8.0732
|
|
Fermi-contact contribution to J (Hz):
|
|
-13.8914 0.0000 0.0000
|
|
0.0000 -13.8914 0.0000
|
|
0.0000 0.0000 -13.8914
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0938 0.4479 0.3726
|
|
0.4345 0.0938 0.4407
|
|
-0.4408 -0.3726 0.8369
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
1.4767 -2.6385 0.3021
|
|
-2.6385 1.4773 -0.2997
|
|
0.3021 -0.2997 -2.9539
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-11.5071 -0.1016 0.9959
|
|
-0.0418 -11.5065 0.4095
|
|
-0.4071 -0.9935 -16.2241
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[10,11](DSO) -5.933 7.480 -8.361 iso= -2.271
|
|
J[10,11](PSO) 4.635 -4.545 8.135 iso= 2.742
|
|
J[10,11](FC) -13.891 -13.891 -13.891 iso= -13.891
|
|
J[10,11](SD) -0.347 0.535 0.836 iso= 0.342
|
|
J[10,11](SD/FC) 4.137 -1.164 -2.973 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[10,11](Total) -11.399 -11.584 -16.254 iso= -13.079
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 10 NUCLEUS B = H 12
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7916
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
0.7376 4.0619 7.3004
|
|
-3.1583 -8.2889 -4.0619
|
|
6.2243 3.1583 0.7376
|
|
Paramagnetic contribution to J (Hz):
|
|
0.0762 -3.7406 -5.2115
|
|
2.8899 8.0732 3.7406
|
|
-4.0621 -2.8899 0.0762
|
|
Fermi-contact contribution to J (Hz):
|
|
-13.8914 0.0000 0.0000
|
|
0.0000 -13.8914 0.0000
|
|
0.0000 0.0000 -13.8914
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0938 0.3726 0.4479
|
|
-0.4408 0.8369 -0.3726
|
|
0.4345 0.4407 0.0938
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
1.4767 0.3021 -2.6385
|
|
0.3021 -2.9539 -0.2997
|
|
-2.6385 -0.2997 1.4773
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-11.5071 0.9959 -0.1016
|
|
-0.4071 -16.2241 -0.9935
|
|
-0.0418 0.4095 -11.5065
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[10,12](DSO) -5.933 7.480 -8.361 iso= -2.271
|
|
J[10,12](PSO) 4.635 -4.545 8.135 iso= 2.742
|
|
J[10,12](FC) -13.891 -13.891 -13.891 iso= -13.891
|
|
J[10,12](SD) -0.347 0.535 0.836 iso= 0.342
|
|
J[10,12](SD/FC) 4.137 -1.164 -2.973 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[10,12](Total) -11.399 -11.584 -16.254 iso= -13.079
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 10 NUCLEUS B = H 14
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1555
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
1.2020 -2.7035 -1.5342
|
|
0.5090 1.2020 0.7064
|
|
0.7064 -1.5342 -0.1531
|
|
Paramagnetic contribution to J (Hz):
|
|
-1.1082 2.3648 1.4966
|
|
-0.8023 -1.1082 -0.7014
|
|
-0.7014 1.4966 -0.0763
|
|
Fermi-contact contribution to J (Hz):
|
|
0.0378 0.0000 0.0000
|
|
0.0000 0.0378 0.0000
|
|
0.0000 0.0000 0.0378
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0196 0.0156 0.0129
|
|
-0.0160 0.0196 0.0001
|
|
0.0001 0.0129 0.0051
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0518 -0.1664 -0.0537
|
|
-0.1664 0.0519 -0.0537
|
|
-0.0537 -0.0537 -0.1038
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.2030 -0.4896 -0.0783
|
|
-0.4757 0.2031 -0.0486
|
|
-0.0486 -0.0783 -0.2902
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[10,14](DSO) 0.568 -0.604 2.286 iso= 0.750
|
|
J[10,14](PSO) -0.770 0.357 -1.880 iso= -0.764
|
|
J[10,14](FC) 0.038 0.038 0.038 iso= 0.038
|
|
J[10,14](SD) 0.003 0.021 0.020 iso= 0.015
|
|
J[10,14](SD/FC) -0.034 -0.183 0.217 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[10,14](Total) -0.195 -0.370 0.681 iso= 0.039
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 10 NUCLEUS B = H 15
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.7555 -1.8998 -1.2476
|
|
-0.4222 -0.0200 1.4141
|
|
-0.2613 0.7068 -1.9755
|
|
Paramagnetic contribution to J (Hz):
|
|
1.7322 1.7462 1.1747
|
|
0.2718 0.1210 -1.3299
|
|
0.2221 -0.6632 1.8599
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.1431 0.0000 0.0000
|
|
0.0000 -0.1431 0.0000
|
|
0.0000 0.0000 -0.1431
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0047 0.0125 0.0108
|
|
0.0088 -0.0088 0.0008
|
|
-0.0151 -0.0012 -0.0001
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0566 0.1119 -0.0435
|
|
0.1119 -0.1457 -0.1200
|
|
-0.0435 -0.1200 0.0891
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.1051 -0.0291 -0.1055
|
|
-0.0297 -0.1965 -0.0350
|
|
-0.0978 -0.0777 -0.1697
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[10,15](DSO) -1.118 -1.141 -1.492 iso= -1.250
|
|
J[10,15](PSO) 1.117 1.190 1.406 iso= 1.238
|
|
J[10,15](FC) -0.143 -0.143 -0.143 iso= -0.143
|
|
J[10,15](SD) 0.005 -0.012 0.002 iso= -0.001
|
|
J[10,15](SD/FC) 0.109 -0.048 -0.061 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[10,15](Total) -0.031 -0.153 -0.287 iso= -0.157
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 10 NUCLEUS B = H 16
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6287
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.4826 -0.0168 -0.4307
|
|
-0.0168 2.0538 1.5622
|
|
0.4307 -1.5622 -1.6995
|
|
Paramagnetic contribution to J (Hz):
|
|
1.3680 -0.1262 0.4186
|
|
-0.1262 -1.8008 -1.5526
|
|
-0.4186 1.5526 1.5129
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.0089 0.0000 0.0000
|
|
0.0000 -0.0089 0.0000
|
|
0.0000 0.0000 -0.0089
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0091 -0.0016 0.0068
|
|
-0.0016 0.0106 0.0029
|
|
-0.0068 -0.0029 -0.0176
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.0939 0.1655 0.0001
|
|
0.1655 0.0843 0.0001
|
|
0.0001 0.0001 0.0095
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.2083 0.0210 -0.0052
|
|
0.0210 0.3391 0.0125
|
|
0.0053 -0.0124 -0.2036
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[10,16](DSO) -1.670 -1.476 2.018 iso= -0.376
|
|
J[10,16](PSO) 1.487 1.373 -1.779 iso= 0.360
|
|
J[10,16](FC) -0.009 -0.009 -0.009 iso= -0.009
|
|
J[10,16](SD) -0.017 0.009 0.010 iso= 0.001
|
|
J[10,16](SD/FC) 0.010 -0.106 0.096 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[10,16](Total) -0.199 -0.209 0.336 iso= -0.024
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 11 NUCLEUS B = H 12
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7916
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-8.2889 -3.1583 4.0619
|
|
4.0619 0.7376 -7.3004
|
|
-3.1583 -6.2243 0.7376
|
|
Paramagnetic contribution to J (Hz):
|
|
8.0732 2.8899 -3.7406
|
|
-3.7406 0.0762 5.2115
|
|
2.8899 4.0621 0.0762
|
|
Fermi-contact contribution to J (Hz):
|
|
-13.8914 0.0000 0.0000
|
|
0.0000 -13.8914 0.0000
|
|
0.0000 0.0000 -13.8914
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.8369 -0.4408 0.3726
|
|
0.3726 0.0938 -0.4479
|
|
-0.4407 -0.4345 0.0938
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-2.9539 0.3021 0.2997
|
|
0.3021 1.4767 2.6385
|
|
0.2997 2.6385 1.4773
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-16.2241 -0.4071 0.9935
|
|
0.9959 -11.5071 0.1016
|
|
-0.4095 0.0418 -11.5065
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[11,12](DSO) -5.933 7.480 -8.361 iso= -2.271
|
|
J[11,12](PSO) 4.635 -4.545 8.135 iso= 2.742
|
|
J[11,12](FC) -13.891 -13.891 -13.891 iso= -13.891
|
|
J[11,12](SD) -0.347 0.535 0.836 iso= 0.342
|
|
J[11,12](SD/FC) 4.137 -1.164 -2.973 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[11,12](Total) -11.399 -11.584 -16.254 iso= -13.079
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 11 NUCLEUS B = H 14
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6287
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
2.0538 -0.0168 -1.5622
|
|
-0.0168 -1.4826 0.4307
|
|
1.5622 -0.4307 -1.6995
|
|
Paramagnetic contribution to J (Hz):
|
|
-1.8008 -0.1262 1.5526
|
|
-0.1262 1.3680 -0.4186
|
|
-1.5526 0.4186 1.5129
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.0089 0.0000 0.0000
|
|
0.0000 -0.0089 0.0000
|
|
0.0000 0.0000 -0.0089
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0106 -0.0016 -0.0029
|
|
-0.0016 0.0091 -0.0068
|
|
0.0029 0.0068 -0.0176
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0843 0.1655 -0.0001
|
|
0.1655 -0.0939 -0.0001
|
|
-0.0001 -0.0001 0.0095
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.3391 0.0210 -0.0125
|
|
0.0210 -0.2083 0.0052
|
|
0.0124 -0.0053 -0.2036
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[11,14](DSO) -1.670 -1.476 2.018 iso= -0.376
|
|
J[11,14](PSO) 1.487 1.373 -1.779 iso= 0.360
|
|
J[11,14](FC) -0.009 -0.009 -0.009 iso= -0.009
|
|
J[11,14](SD) -0.017 0.009 0.010 iso= 0.001
|
|
J[11,14](SD/FC) 0.010 -0.106 0.096 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[11,14](Total) -0.199 -0.209 0.336 iso= -0.024
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 11 NUCLEUS B = H 15
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-0.0200 -0.4222 -1.4141
|
|
-1.8998 -1.7555 1.2476
|
|
-0.7068 0.2613 -1.9755
|
|
Paramagnetic contribution to J (Hz):
|
|
0.1210 0.2718 1.3299
|
|
1.7462 1.7322 -1.1747
|
|
0.6632 -0.2221 1.8599
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.1431 0.0000 0.0000
|
|
0.0000 -0.1431 0.0000
|
|
0.0000 0.0000 -0.1431
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0088 0.0088 -0.0008
|
|
0.0125 0.0047 -0.0108
|
|
0.0012 0.0151 -0.0001
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.1457 0.1119 0.1200
|
|
0.1119 0.0566 0.0435
|
|
0.1200 0.0435 0.0891
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.1965 -0.0297 0.0350
|
|
-0.0291 -0.1051 0.1055
|
|
0.0777 0.0978 -0.1697
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[11,15](DSO) -1.118 -1.141 -1.492 iso= -1.250
|
|
J[11,15](PSO) 1.117 1.190 1.406 iso= 1.238
|
|
J[11,15](FC) -0.143 -0.143 -0.143 iso= -0.143
|
|
J[11,15](SD) 0.005 -0.012 0.002 iso= -0.001
|
|
J[11,15](SD/FC) 0.109 -0.048 -0.061 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[11,15](Total) -0.031 -0.153 -0.287 iso= -0.157
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 11 NUCLEUS B = H 16
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1555
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
1.2020 0.5090 -0.7064
|
|
-2.7035 1.2020 1.5342
|
|
1.5342 -0.7064 -0.1531
|
|
Paramagnetic contribution to J (Hz):
|
|
-1.1082 -0.8023 0.7014
|
|
2.3648 -1.1082 -1.4966
|
|
-1.4966 0.7014 -0.0763
|
|
Fermi-contact contribution to J (Hz):
|
|
0.0378 0.0000 0.0000
|
|
0.0000 0.0378 0.0000
|
|
0.0000 0.0000 0.0378
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0196 -0.0160 -0.0001
|
|
0.0156 0.0196 -0.0129
|
|
-0.0129 -0.0001 0.0051
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0519 -0.1664 0.0537
|
|
-0.1664 0.0518 0.0537
|
|
0.0537 0.0537 -0.1038
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
0.2031 -0.4757 0.0486
|
|
-0.4896 0.2030 0.0783
|
|
0.0783 0.0486 -0.2902
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[11,16](DSO) 0.568 -0.604 2.286 iso= 0.750
|
|
J[11,16](PSO) -0.770 0.357 -1.880 iso= -0.764
|
|
J[11,16](FC) 0.038 0.038 0.038 iso= 0.038
|
|
J[11,16](SD) 0.003 0.021 0.020 iso= 0.015
|
|
J[11,16](SD/FC) -0.034 -0.183 0.217 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[11,16](Total) -0.195 -0.370 0.681 iso= 0.039
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 12 NUCLEUS B = H 14
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-0.0200 -1.8998 0.7068
|
|
-0.4222 -1.7555 -0.2613
|
|
1.4141 -1.2476 -1.9755
|
|
Paramagnetic contribution to J (Hz):
|
|
0.1210 1.7462 -0.6632
|
|
0.2718 1.7322 0.2221
|
|
-1.3299 1.1747 1.8599
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.1431 0.0000 0.0000
|
|
0.0000 -0.1431 0.0000
|
|
0.0000 0.0000 -0.1431
|
|
Spin-dipolar contribution to J (Hz):
|
|
-0.0088 0.0125 -0.0012
|
|
0.0088 0.0047 -0.0151
|
|
0.0007 0.0108 -0.0001
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.1458 0.1118 -0.1199
|
|
0.1118 0.0567 -0.0436
|
|
-0.1199 -0.0436 0.0891
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.1966 -0.0292 -0.0776
|
|
-0.0298 -0.1051 -0.0979
|
|
-0.0349 -0.1056 -0.1696
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[12,14](DSO) -1.485 -0.623 -1.642 iso= -1.250
|
|
J[12,14](PSO) 1.442 0.726 1.544 iso= 1.238
|
|
J[12,14](FC) -0.143 -0.143 -0.143 iso= -0.143
|
|
J[12,14](SD) 0.007 -0.013 0.002 iso= -0.001
|
|
J[12,14](SD/FC) 0.148 -0.100 -0.049 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[12,14](Total) -0.031 -0.153 -0.287 iso= -0.157
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 12 NUCLEUS B = H 15
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9471
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.0235 -1.6391 0.2135
|
|
-1.6391 -1.0235 -0.2135
|
|
-0.2135 0.2135 -2.8124
|
|
Paramagnetic contribution to J (Hz):
|
|
1.0655 1.5008 -0.2389
|
|
1.5008 1.0655 0.2389
|
|
0.2389 -0.2389 2.6900
|
|
Fermi-contact contribution to J (Hz):
|
|
2.9736 0.0000 0.0000
|
|
0.0000 2.9736 0.0000
|
|
0.0000 0.0000 2.9736
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0105 0.0101 0.0095
|
|
0.0101 0.0105 -0.0095
|
|
-0.0095 0.0095 0.0140
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0115 0.2258 0.0001
|
|
0.2258 0.0115 -0.0001
|
|
0.0001 -0.0001 -0.0230
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
3.0376 0.0976 -0.0158
|
|
0.0976 3.0376 0.0158
|
|
0.0160 -0.0160 2.8422
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[12,15](DSO) -2.812 0.616 -2.663 iso= -1.620
|
|
J[12,15](PSO) 2.690 -0.435 2.566 iso= 1.607
|
|
J[12,15](FC) 2.974 2.974 2.974 iso= 2.974
|
|
J[12,15](SD) 0.014 0.000 0.021 iso= 0.012
|
|
J[12,15](SD/FC) -0.023 -0.214 0.237 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[12,15](Total) 2.842 2.940 3.135 iso= 2.972
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 12 NUCLEUS B = H 16
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3383
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.7555 -0.4222 0.2613
|
|
-1.8998 -0.0200 -0.7068
|
|
1.2476 -1.4141 -1.9755
|
|
Paramagnetic contribution to J (Hz):
|
|
1.7322 0.2718 -0.2221
|
|
1.7462 0.1210 0.6632
|
|
-1.1747 1.3299 1.8599
|
|
Fermi-contact contribution to J (Hz):
|
|
-0.1431 0.0000 0.0000
|
|
0.0000 -0.1431 0.0000
|
|
0.0000 0.0000 -0.1431
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0047 0.0088 0.0151
|
|
0.0125 -0.0088 0.0012
|
|
-0.0108 -0.0007 -0.0001
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
0.0567 0.1118 0.0436
|
|
0.1118 -0.1458 0.1199
|
|
0.0436 0.1199 0.0891
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-0.1051 -0.0298 0.0979
|
|
-0.0292 -0.1966 0.0776
|
|
0.1056 0.0349 -0.1696
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[12,16](DSO) -1.485 -0.623 -1.642 iso= -1.250
|
|
J[12,16](PSO) 1.442 0.726 1.544 iso= 1.238
|
|
J[12,16](FC) -0.143 -0.143 -0.143 iso= -0.143
|
|
J[12,16](SD) 0.007 -0.013 0.002 iso= -0.001
|
|
J[12,16](SD/FC) 0.148 -0.100 -0.049 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[12,16](Total) -0.031 -0.153 -0.287 iso= -0.157
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 14 NUCLEUS B = H 15
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7916
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-8.2889 -3.1583 -4.0619
|
|
4.0619 0.7376 7.3004
|
|
3.1583 6.2243 0.7376
|
|
Paramagnetic contribution to J (Hz):
|
|
8.0732 2.8899 3.7406
|
|
-3.7406 0.0762 -5.2115
|
|
-2.8899 -4.0621 0.0762
|
|
Fermi-contact contribution to J (Hz):
|
|
-13.8914 0.0000 0.0000
|
|
0.0000 -13.8914 0.0000
|
|
0.0000 0.0000 -13.8914
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.8369 -0.4408 -0.3726
|
|
0.3726 0.0938 0.4479
|
|
0.4407 0.4345 0.0938
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-2.9539 0.3021 -0.2997
|
|
0.3021 1.4767 -2.6385
|
|
-0.2997 -2.6385 1.4773
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-16.2241 -0.4071 -0.9935
|
|
0.9959 -11.5071 -0.1016
|
|
0.4095 -0.0418 -11.5065
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[14,15](DSO) -5.933 7.480 -8.361 iso= -2.271
|
|
J[14,15](PSO) 4.635 -4.545 8.135 iso= 2.742
|
|
J[14,15](FC) -13.891 -13.891 -13.891 iso= -13.891
|
|
J[14,15](SD) -0.347 0.535 0.836 iso= 0.342
|
|
J[14,15](SD/FC) 4.137 -1.164 -2.973 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[14,15](Total) -11.399 -11.584 -16.254 iso= -13.079
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 14 NUCLEUS B = H 16
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7916
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
0.7376 6.2243 3.1583
|
|
7.3004 0.7376 4.0619
|
|
-4.0619 -3.1583 -8.2889
|
|
Paramagnetic contribution to J (Hz):
|
|
0.0762 -4.0621 -2.8899
|
|
-5.2115 0.0762 -3.7406
|
|
3.7406 2.8899 8.0732
|
|
Fermi-contact contribution to J (Hz):
|
|
-13.8914 0.0000 0.0000
|
|
0.0000 -13.8914 0.0000
|
|
0.0000 0.0000 -13.8914
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0938 0.4345 0.4407
|
|
0.4479 0.0938 0.3726
|
|
-0.3726 -0.4408 0.8369
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
1.4773 -2.6385 -0.2997
|
|
-2.6385 1.4767 0.3021
|
|
-0.2997 0.3021 -2.9539
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-11.5065 -0.0418 0.4095
|
|
-0.1016 -11.5071 0.9959
|
|
-0.9935 -0.4071 -16.2241
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[14,16](DSO) -5.933 7.480 -8.361 iso= -2.271
|
|
J[14,16](PSO) 4.635 -4.545 8.135 iso= 2.742
|
|
J[14,16](FC) -13.891 -13.891 -13.891 iso= -13.891
|
|
J[14,16](SD) -0.347 0.535 0.836 iso= 0.342
|
|
J[14,16](SD/FC) 4.137 -1.164 -2.973 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[14,16](Total) -11.399 -11.584 -16.254 iso= -13.079
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 15 NUCLEUS B = H 16
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7916
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
0.7376 -3.1583 -6.2243
|
|
4.0619 -8.2889 -3.1583
|
|
-7.3004 4.0619 0.7376
|
|
Paramagnetic contribution to J (Hz):
|
|
0.0762 2.8899 4.0621
|
|
-3.7406 8.0732 2.8899
|
|
5.2115 -3.7406 0.0762
|
|
Fermi-contact contribution to J (Hz):
|
|
-13.8914 0.0000 0.0000
|
|
0.0000 -13.8914 0.0000
|
|
0.0000 0.0000 -13.8914
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0938 -0.4407 -0.4345
|
|
0.3726 0.8369 -0.4408
|
|
-0.4479 0.3726 0.0938
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
1.4773 0.2997 2.6385
|
|
0.2997 -2.9539 0.3021
|
|
2.6385 0.3021 1.4767
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
-11.5065 -0.4095 0.0418
|
|
0.9935 -16.2241 -0.4071
|
|
0.1016 0.9959 -11.5071
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[15,16](DSO) -5.933 7.480 -8.361 iso= -2.271
|
|
J[15,16](PSO) 4.635 -4.545 8.135 iso= 2.742
|
|
J[15,16](FC) -13.891 -13.891 -13.891 iso= -13.891
|
|
J[15,16](SD) -0.347 0.535 0.836 iso= 0.342
|
|
J[15,16](SD/FC) 4.137 -1.164 -2.973 iso= 0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[15,16](Total) -11.399 -11.584 -16.254 iso= -13.079
|
|
|
|
|
|
|
|
-----------------------------------------------------------------------------
|
|
SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz)
|
|
-----------------------------------------------------------------------------
|
|
2 H 3 H 4 H 6 H 7 H 8 H
|
|
2 H 0.000 -13.079 -13.079 -0.157 2.972 -0.157
|
|
3 H -13.079 0.000 -13.079 -0.024 -0.157 0.039
|
|
4 H -13.079 -13.079 0.000 0.039 -0.157 -0.024
|
|
6 H -0.157 -0.024 0.039 0.000 -13.079 -13.079
|
|
7 H 2.972 -0.157 -0.157 -13.079 0.000 -13.079
|
|
8 H -0.157 0.039 -0.024 -13.079 -13.079 0.000
|
|
10 H -0.157 -0.157 2.972 -0.157 0.039 -0.024
|
|
11 H 0.039 -0.024 -0.157 2.972 -0.157 -0.157
|
|
12 H -0.024 0.039 -0.157 -0.157 -0.024 0.039
|
|
14 H -0.157 2.972 -0.157 -0.024 0.039 -0.157
|
|
15 H -0.024 -0.157 0.039 0.039 -0.024 -0.157
|
|
16 H 0.039 -0.157 -0.024 -0.157 -0.157 2.972
|
|
10 H 11 H 12 H 14 H 15 H 16 H
|
|
2 H -0.157 0.039 -0.024 -0.157 -0.024 0.039
|
|
3 H -0.157 -0.024 0.039 2.972 -0.157 -0.157
|
|
4 H 2.972 -0.157 -0.157 -0.157 0.039 -0.024
|
|
6 H -0.157 2.972 -0.157 -0.024 0.039 -0.157
|
|
7 H 0.039 -0.157 -0.024 0.039 -0.024 -0.157
|
|
8 H -0.024 -0.157 0.039 -0.157 -0.157 2.972
|
|
10 H 0.000 -13.079 -13.079 0.039 -0.157 -0.024
|
|
11 H -13.079 0.000 -13.079 -0.024 -0.157 0.039
|
|
12 H -13.079 -13.079 0.000 -0.157 2.972 -0.157
|
|
14 H 0.039 -0.024 -0.157 0.000 -13.079 -13.079
|
|
15 H -0.157 -0.157 2.972 -13.079 0.000 -13.079
|
|
16 H -0.024 0.039 -0.157 -13.079 -13.079 0.000
|
|
|
|
NMR spin-spin coupling calculation done in 2.0 sec
|
|
|
|
Maximum memory used throughout the entire PROP-calculation: 103.3 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
|
|
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1. Neese, F.
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Software update: the ORCA program system, version 6.0
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WIRES Comput. Molec. Sci. 2025 15(1), e70019
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doi.org/10.1002/wcms.7019
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List of papers to cite with high priority. The work reported in these papers was absolutely
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necessary for this run to complete.
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Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers
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Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything.
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Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited
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1. Neese, F.
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An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
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J. Comp. Chem. 2003 24(14), 1740-1747
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doi.org/10.1002/jcc.10318
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2. Grimme, S.; Bannwarth, C.; Dohm, S.; Hansen, A.; Pisarek, J.; Pracht, P.; Seibert, J.; Neese, F.
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Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra
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Angew. Chem., Int. Ed. 2017 56 , 14763-14769
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doi.org/10.1002/anie.201708266
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3. Stoychev, G.L.; Auer, A.A.; Neese, F.
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Automatic Generation of Auxiliary Basis Sets
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J. Theo. Comp. Chem. 2017 13 , 554-562
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doi.org/10.1021/acs.jctc.6b01041
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4. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F.
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Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals
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J. Chem. Theory Comput. 2018 14(2), 619-637
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doi.org/10.1021/acs.jctc.7b01006
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5. Neese, F.
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The SHARK Integral Generation and Digestion System
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J. Comp. Chem. 2022 44(3), 381
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doi.org/10.1002/jcc.26942
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List of suggested additional citations. These are papers that are important in the 'surrounding' of
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of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation.
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1. Neese, F.
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The ORCA program system
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WIRES Comput. Molec. Sci. 2012 2(1), 73-78
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doi.org/10.1002/wcms.81
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2. Neese, F.
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Software update: the ORCA program system, version 4.0
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WIRES Comput. Molec. Sci. 2018 8(1), 1-6
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doi.org/10.1002/wcms.1327
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3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C.
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The ORCA quantum chemistry program package
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J. Chem. Phys. 2020 152(22), 224108
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doi.org/10.1063/5.0004608
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4. Neese, F.
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Software update: The ORCA program system—Version 5.0
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WIRES Comput. Molec. Sci. 2022 12(1), e1606
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doi.org/10.1002/wcms.1606
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List of optional additional citations
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1. Neese, F.
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Approximate second-order SCF convergence for spin unrestricted wavefunctions
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Chem. Phys. Lett. 2000 325(1-3), 93-98
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doi.org/10.1016/s0009-2614(00)00662-x
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Timings for individual modules:
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Sum of individual times ... 82.133 sec (= 1.369 min)
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Startup calculation ... 3.316 sec (= 0.055 min) 4.0 %
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SCF iterations ... 27.400 sec (= 0.457 min) 33.4 %
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Property integrals ... 3.987 sec (= 0.066 min) 4.9 %
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SCF Response ... 44.535 sec (= 0.742 min) 54.2 %
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Property calculations ... 2.895 sec (= 0.048 min) 3.5 %
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****ORCA TERMINATED NORMALLY****
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TOTAL RUN TIME: 0 days 0 hours 1 minutes 22 seconds 901 msec
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