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*****************
* O R C A *
*****************
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,#########################################, ''#####,
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,##################################################,,,,####,
,###########'''' ''''###############################
,#####'' ,,,,##########,,,, '''####''' '####
,##' ,,,,###########################,,, '##
' ,,###'''' '''############,,,
,,##'' '''############,,,, ,,,,,,###''
,#'' '''#######################'''
' ''''####''''
,#######, #######, ,#######, ##
,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
## ## ####### ## ,######, #####, #
'#, ,#' ## ## '#, ,#' ,# #, #, # #
'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
Program Version 6.1.0 - RELEASE -
(GIT: $679e74b$)
($2025-06-10 18:02:51 +0200$)
With contributions from (in alphabetic order):
[Max-Planck-Institut fuer Kohlenforschung]
Daniel Aravena : Magnetic Suceptibility
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Dmytro Bykov : pre 5.0 version of the SCF Hessian
Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Pauline Colinet : FMM embedding
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Ingolf Harden : AUTO-CI MPn and infrastructure
Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
Axel Koslowski : Symmetry handling
Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
Spencer Leger : CASSCF response
Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
Dimitrios Pantazis : SARC Basis sets
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
Petra Pikulova : Analytic Raman intensities
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Shashank Vittal Rao : ES-AILFT, MagRelax
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
Bernardo de Souza : ESD, SOC TD-DFT
Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
Van Anh Tran : RI-MP2 g-tensors
Willem Van den Heuvel : Paramagnetic NMR
Zikuan Wang : NOTCH, Electric field optimization
Frank Wennmohs : Technical directorship and infrastructure
Hang Xu : AUTO-CI-Response properties
[FACCTs GmbH]
Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
[Other institutions]
V. Asgeirsson : NEB
Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
Martin Brehm : Molecular dynamics
Ronald Cardenas : ETS/NOCV
Martina Colucci : COVALED
Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
Marvin Friede : D4 for Fr, Ra, Ac-Lr
Lars Goerigk : TD-DFT with DH, B97 family of functionals
Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
Waldemar Hujo : DFT-NL
H. Jonsson : NEB
Holger Kruse : gCP
Marcel Mueller : wB97X-3c, vDZP basis set
Hagen Neugebauer : wr2SCAN, Native XTB
Gianluca Regni : ADLD/ADEX
Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Frank Weinhold : gennbo (NPA and NBO analysis)
Simon Mueller : openCOSMO-RS
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
Liviu Ungur et al : ANISO software
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 7.0.0
For citations please refer to: https://libxc.gitlab.io
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Shared memory : Shared parallel matrices
BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED
Core in use : SapphireRapids
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Thu Aug 27 13:13:54 2026
* Host name: algochem-pc1
* Process ID: 46397
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,9}
***********************************
***************************************
The coordinates will be read from file: orca_opt.xyz
***************************************
================================================================================
----- Orbital basis set information -----
Your calculation utilizes the basis: pcJ-3
F. Jensen, Theor. Chem. Acc. 126, 371 (2010).
----- AuxJ basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxC basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxJK basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxX basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
================================================================================
INPUT FILE
================================================================================
NAME = orca_sscc.inp
| 1> ! PBE pcJ-3 autoaux tightscf
| 2>
| 3> *xyzfile 0 1 orca_opt.xyz
| 4>
| 5> %PAL NPROCS 10 END
| 6>
| 7> %eprnmr
| 8> Nuclei = all H {ssall}
| 9> end
| 10>
| 11> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 1.008899 2.317019 0.276471
C -0.458438 2.472724 0.569666
C -1.287219 1.341641 -0.047623
C -0.645991 -0.038067 0.204481
C -1.524459 -1.153102 -0.291150
C -2.044113 -2.136115 0.462372
C 0.767816 -0.099828 -0.447212
C 1.546060 -1.293097 0.051459
C 1.980921 -2.312520 -0.707077
C 1.547898 1.177944 -0.201526
H 1.662337 3.188766 0.452751
H -0.814006 3.458624 0.198132
H -0.615407 2.509428 1.673583
H -1.372023 1.499332 -1.145969
H -2.321439 1.349652 0.353295
H -0.510965 -0.156645 1.304158
H -1.746854 -1.132217 -1.375660
H -1.840838 -2.196309 1.544920
H -2.686260 -2.918961 0.029489
H 0.636570 -0.221780 -1.549593
H 1.762435 -1.292496 1.136387
H 1.781185 -2.345723 -1.791481
H 2.546313 -3.153376 -0.275977
H 2.627576 1.135106 -0.423898
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 1.906543 4.378531 0.522454
1 C 6.0000 0 12.011 -0.866322 4.672771 1.076513
2 C 6.0000 0 12.011 -2.432491 2.535334 -0.089994
3 C 6.0000 0 12.011 -1.220746 -0.071936 0.386413
4 C 6.0000 0 12.011 -2.880810 -2.179047 -0.550194
5 C 6.0000 0 12.011 -3.862814 -4.036672 0.873756
6 C 6.0000 0 12.011 1.450962 -0.188648 -0.845108
7 C 6.0000 0 12.011 2.921630 -2.443599 0.097243
8 C 6.0000 0 12.011 3.743398 -4.370029 -1.336182
9 C 6.0000 0 12.011 2.925103 2.225992 -0.380829
10 H 1.0000 0 1.008 3.141362 6.025894 0.855575
11 H 1.0000 0 1.008 -1.538248 6.535852 0.374415
12 H 1.0000 0 1.008 -1.162951 4.742132 3.162614
13 H 1.0000 0 1.008 -2.592748 2.833327 -2.165568
14 H 1.0000 0 1.008 -4.386884 2.550473 0.667631
15 H 1.0000 0 1.008 -0.965584 -0.296016 2.464501
16 H 1.0000 0 1.008 -3.301076 -2.139580 -2.599621
17 H 1.0000 0 1.008 -3.478680 -4.150423 2.919476
18 H 1.0000 0 1.008 -5.076296 -5.516037 0.055726
19 H 1.0000 0 1.008 1.202943 -0.419103 -2.928306
20 H 1.0000 0 1.008 3.330519 -2.442463 2.147460
21 H 1.0000 0 1.008 3.365952 -4.432774 -3.385408
22 H 1.0000 0 1.008 4.811834 -5.959017 -0.521521
23 H 1.0000 0 1.008 4.965399 2.145039 -0.801051
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.504421891166 0.00000000 0.00000000
C 2 1 0 1.532081071083 111.88128827 0.00000000
C 3 2 1 1.542181552238 111.69706523 45.52547929
C 4 3 2 1.503548857341 111.50931869 174.75300092
C 5 4 3 1.343186599981 125.72221282 240.53618221
C 4 3 2 1.558001418683 110.14500215 298.81296564
C 7 4 3 1.509379805131 111.16346588 166.50604644
C 8 7 4 1.343020552913 125.48106848 117.49698740
C 1 2 3 1.347773315374 123.13752086 346.08550448
H 1 2 3 1.103629779524 117.68461338 165.24890964
H 2 1 3 1.111964444477 109.78738264 237.18967342
H 2 1 3 1.115625023682 109.48018105 122.58467691
H 3 2 1 1.112844151538 109.52814479 285.10699927
H 3 2 1 1.109238670100 110.69596195 167.92293197
H 4 3 2 1.114263104966 107.87400509 55.71859230
H 5 4 3 1.107274879761 115.22818588 60.31671147
H 6 5 4 1.103111152860 121.27734461 359.34715361
H 6 5 4 1.101175881054 121.69262970 179.64270840
H 7 4 3 1.116844515580 108.09301186 284.23781335
H 8 7 4 1.106294385329 115.11369894 297.20012019
H 9 8 7 1.103145024066 121.29358626 359.57626497
H 9 8 7 1.101160359076 121.65174283 179.92074651
H 10 1 2 1.103172236920 119.71656340 178.25584795
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.842945364179 0.00000000 0.00000000
C 2 1 0 2.895213639312 111.88128827 0.00000000
C 3 2 1 2.914300782516 111.69706523 45.52547929
C 4 3 2 2.841295569344 111.50931869 174.75300092
C 5 4 3 2.538254820717 125.72221282 240.53618221
C 4 3 2 2.944195997572 110.14500215 298.81296564
C 7 4 3 2.852314463769 111.16346588 166.50604644
C 8 7 4 2.537941037233 125.48106848 117.49698740
C 1 2 3 2.546922456664 123.13752086 346.08550448
H 1 2 3 2.085558036541 117.68461338 165.24890964
H 2 1 3 2.101308270719 109.78738264 237.18967342
H 2 1 3 2.108225762909 109.48018105 122.58467691
H 3 2 1 2.102970676143 109.52814479 285.10699927
H 3 2 1 2.096157303644 110.69596195 167.92293197
H 4 3 2 2.105652109519 107.87400509 55.71859230
H 5 4 3 2.092446277719 115.22818588 60.31671147
H 6 5 4 2.084577974180 121.27734461 359.34715361
H 6 5 4 2.080920840471 121.69262970 179.64270840
H 7 4 3 2.110530268618 108.09301186 284.23781335
H 8 7 4 2.090593411766 115.11369894 297.20012019
H 9 8 7 2.084641981482 121.29358626 359.57626497
H 9 8 7 2.080891508184 121.65174283 179.92074651
H 10 1 2 2.084693406325 119.71656340 178.25584795
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1}
Group 2 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
---------------------------------
AUXILIARY/C BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
----------------------------------
AUXILIARY/JK BASIS SET INFORMATION
----------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
---------------------------------
AUXILIARY/X BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 24
Number of basis functions ... 1452
Number of shells ... 460
Maximum angular momentum ... 4
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 7362
# of shells in Aux-J ... 1706
Maximum angular momentum in Aux-J ... 5
Auxiliary J/K fitting basis ... AVAILABLE
# of basis functions in Aux-JK ... 7362
# of shells in Aux-JK ... 1706
Maximum angular momentum in Aux-JK ... 5
Auxiliary Correlation fitting basis ... AVAILABLE
# of basis functions in Aux-C ... 7362
# of shells in Aux-C ... 1706
Maximum angular momentum in Aux-C ... 5
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 460
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 106030
Shell pairs after pre-screening ... 71152
Total number of primitive shell pairs ... 199111
Primitive shell pairs kept ... 104420
la=0 lb=0: 10706 shell pairs
la=1 lb=0: 17113 shell pairs
la=1 lb=1: 6980 shell pairs
la=2 lb=0: 10393 shell pairs
la=2 lb=1: 8433 shell pairs
la=2 lb=2: 2565 shell pairs
la=3 lb=0: 4888 shell pairs
la=3 lb=1: 3950 shell pairs
la=3 lb=2: 2361 shell pairs
la=3 lb=3: 587 shell pairs
la=4 lb=0: 1224 shell pairs
la=4 lb=1: 999 shell pairs
la=4 lb=2: 616 shell pairs
la=4 lb=3: 291 shell pairs
la=4 lb=4: 46 shell pairs
Checking whether 4 symmetric matrices of dimension 1452 fit in memory
:Max Core in MB = 4096.00
MB in use = 93.20
MB left = 4002.80
MB needed = 32.19
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.8 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.8 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.8 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 506.692549810879 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 4.640e-06
Time for diagonalization ... 0.148 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.106 sec
Total time needed ... 0.265 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Diffuse basis detected: some atoms will have their outermost
angular grid increased by 1.
Total number of grid points ... 109504
Total number of batches ... 1724
Average number of points per batch ... 63
Average number of grid points per atom ... 4563
Grids setup in 0.4 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 7.1 seconds
Maximum memory used throughout the entire STARTUP-calculation: 196.1 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 7362
General Settings:
Integral files IntName .... orca_sscc
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 74
Basis Dimension Dim .... 1452
Nuclear Repulsion ENuc .... 506.6925498109 Eh
Convergence Acceleration:
AO-DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
MO-DIIS CNVKDIIS .... off
Trust-Rad. Augm. Hess. CNVTRAH .... auto
Auto Start mean grad. ratio tolernc. .... 1.125000
Auto Start start iteration .... 50
Auto Start num. interpolation iter. .... 10
Max. Number of Micro iterations .... 24
Max. Number of Macro iterations .... Maxiter - #DIIS iter
Number of Davidson start vectors .... 2
Converg. threshold (grad. norm) .... 1.000e-05
Grad. Scal. Fac. for Micro threshold .... 0.100
Minimum threshold for Micro iter. .... 1.000e-02
NR start threshold (gradient norm) .... 1.000e-04
Initial trust radius .... 0.400
Minimum AH scaling param. (alpha) .... 1.000
Maximum AH scaling param. (alpha) .... 1000.000
Quad. conv. algorithm .... NR
White noise on init. David. guess .... on
Maximum white noise .... 0.010
Pseudo random numbers .... off
Inactive MOs .... canonical
Orbital update algorithm .... Taylor
Preconditioner .... Diag
Full preconditioner red. dimension .... 250
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Hessian update SOSCFHessUp .... L-BFGS
Autom. constraints SOSCFAutoConstrain .... off
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... SHARK and LIBINT hybrid scheme
Reset frequency DirectResetFreq .... 20
Integral Threshold Thresh .... 2.500e-11 Eh
Primitive CutOff TCut .... 2.500e-12 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-08 Eh
1-El. energy change .... 1.000e-05 Eh
Orbital Gradient TolG .... 1.000e-05
Orbital Rotation angle TolX .... 1.000e-05
DIIS Error TolErr .... 5.000e-07
------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities ... done
Calculating cut-offs ... done
Initializing the effective Hamiltonian ... done
Setting up the integral package (SHARK) ... done
Starting the Coulomb interaction ... done ( 0.3 sec)
Making the grid ... done ( 0.1 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.3 sec)
promolecular density results
# of electrons = 73.991270178
EX = -55.174914155
EC = -2.410542712
EX+EC = -57.585456866
Transforming the Hamiltonian ... done ( 0.1 sec)
Diagonalizing the Hamiltonian ... done ( 0.2 sec)
Back transforming the eigenvectors ... done ( 0.1 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 1.1 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
Finished Guess after 1.9 sec
Maximum memory used throughout the entire GUESS-calculation: 165.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -388.8057321419997265 0.00e+00 6.93e-04 2.83e-02 1.48e-01 0.700 5.9
2 -388.9317000262845454 -1.26e-01 5.25e-04 1.72e-02 7.17e-02 0.700 6.2
***Turning on AO-DIIS***
3 -388.9771063869750947 -4.54e-02 2.28e-04 4.99e-03 2.32e-02 0.700 5.6
4 -389.0032342864203088 -2.61e-02 4.33e-04 1.17e-02 9.79e-03 0.000 5.6
5 -389.0619894496344955 -5.88e-02 1.04e-04 2.77e-03 6.60e-03 0.000 5.7
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -389.0626272956810112 -6.38e-04 3.77e-05 9.63e-04 1.49e-03 6.4
*** Restarting incremental Fock matrix formation ***
7 -389.0626768906028587 -4.96e-05 4.93e-05 1.59e-03 2.19e-04 6.0
8 -389.0626749223068259 1.97e-06 1.75e-05 4.87e-04 6.52e-04 4.8
9 -389.0626812820408418 -6.36e-06 1.93e-05 5.63e-04 2.93e-04 4.7
10 -389.0626809922186453 2.90e-07 4.47e-06 1.73e-04 1.21e-04 4.7
11 -389.0626835682763272 -2.58e-06 5.39e-06 1.55e-04 7.16e-05 4.4
12 -389.0626835428926711 2.54e-08 1.62e-06 7.48e-05 1.24e-04 4.3
13 -389.0626832974928107 2.45e-07 3.17e-06 6.58e-05 2.34e-05 4.2
14 -389.0626833189109561 -2.14e-08 1.47e-06 3.71e-05 1.16e-05 4.4
15 -389.0626833991461240 -8.02e-08 1.60e-06 5.24e-05 1.10e-05 4.3
16 -389.0626832144634477 1.85e-07 9.01e-07 3.88e-05 2.25e-05 4.6
17 -389.0626831996771102 1.48e-08 1.89e-06 7.57e-05 1.23e-06 4.4
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 17 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.06268348351620 Eh -10586.93385 eV
Components:
Nuclear Repulsion : 506.69254981087948 Eh 13787.80524 eV
Electronic Energy : -895.75523329439568 Eh -24374.73909 eV
One Electron Energy: -1528.27810348778871 Eh -41586.56142 eV
Two Electron Energy: 632.52287019339303 Eh 17211.82233 eV
Virial components:
Potential Energy : -775.86917616304640 Eh -21112.47362 eV
Kinetic Energy : 386.80649267953027 Eh 10525.53977 eV
Virial Ratio : 2.00583286694170
DFT components:
N(Alpha) : 37.000068505841 electrons
N(Beta) : 37.000068505841 electrons
N(Total) : 74.000137011681 electrons
E(X) : -56.437436829794 Eh
E(C) : -2.406312074533 Eh
E(XC) : -58.843748904327 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.4786e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 7.5737e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.8872e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.4922e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.2323e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.2914e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.902803 -269.4690
1 2.0000 -9.900086 -269.3950
2 2.0000 -9.892844 -269.1980
3 2.0000 -9.891218 -269.1537
4 2.0000 -9.890527 -269.1349
5 2.0000 -9.889630 -269.1105
6 2.0000 -9.888015 -269.0666
7 2.0000 -9.886382 -269.0221
8 2.0000 -9.880282 -268.8561
9 2.0000 -9.880170 -268.8531
10 2.0000 -0.774424 -21.0731
11 2.0000 -0.712085 -19.3768
12 2.0000 -0.706351 -19.2208
13 2.0000 -0.659333 -17.9414
14 2.0000 -0.645473 -17.5642
15 2.0000 -0.567134 -15.4325
16 2.0000 -0.549753 -14.9595
17 2.0000 -0.502221 -13.6661
18 2.0000 -0.497055 -13.5256
19 2.0000 -0.466022 -12.6811
20 2.0000 -0.441905 -12.0249
21 2.0000 -0.406507 -11.0616
22 2.0000 -0.400436 -10.8964
23 2.0000 -0.393309 -10.7025
24 2.0000 -0.382402 -10.4057
25 2.0000 -0.371384 -10.1059
26 2.0000 -0.362296 -9.8586
27 2.0000 -0.342456 -9.3187
28 2.0000 -0.329040 -8.9536
29 2.0000 -0.313933 -8.5426
30 2.0000 -0.313477 -8.5301
31 2.0000 -0.291514 -7.9325
32 2.0000 -0.284924 -7.7532
33 2.0000 -0.276372 -7.5205
34 2.0000 -0.232739 -6.3332
35 2.0000 -0.228605 -6.2207
36 2.0000 -0.216340 -5.8869
37 0.0000 -0.041380 -1.1260
38 0.0000 -0.031491 -0.8569
39 0.0000 -0.016524 -0.4496
40 0.0000 -0.008130 -0.2212
41 0.0000 -0.006859 -0.1866
42 0.0000 0.004635 0.1261
43 0.0000 0.009141 0.2487
44 0.0000 0.023450 0.6381
45 0.0000 0.027602 0.7511
46 0.0000 0.030793 0.8379
47 0.0000 0.035477 0.9654
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.095249
1 C : -0.203874
2 C : -0.237535
3 C : 0.010733
4 C : -0.108751
5 C : -0.219368
6 C : 0.048785
7 C : -0.095837
8 C : -0.229023
9 C : -0.171369
10 H : 0.090575
11 H : 0.086236
12 H : 0.111938
13 H : 0.119711
14 H : 0.116550
15 H : 0.075998
16 H : 0.074986
17 H : 0.083532
18 H : 0.097103
19 H : 0.069737
20 H : 0.092755
21 H : 0.085498
22 H : 0.096844
23 H : 0.100027
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.158181 s : 3.158181
pz : 0.952792 p : 2.828260
px : 0.897839
py : 0.977628
dz2 : 0.011882 d : 0.100488
dxz : 0.017315
dyz : 0.011258
dx2y2 : 0.022948
dxy : 0.037084
f0 : 0.000715 f : 0.007843
f+1 : 0.000935
f-1 : 0.001137
f+2 : 0.001061
f-2 : 0.000595
f+3 : 0.001191
f-3 : 0.002208
g0 : 0.000032 g : 0.000478
g+1 : 0.000021
g-1 : 0.000016
g+2 : 0.000038
g-2 : 0.000048
g+3 : 0.000077
g-3 : 0.000029
g+4 : 0.000116
g-4 : 0.000102
1 C s : 3.261731 s : 3.261731
pz : 0.975231 p : 2.820240
px : 0.895068
py : 0.949941
dz2 : 0.033308 d : 0.114609
dxz : 0.017988
dyz : 0.009700
dx2y2 : 0.029103
dxy : 0.024510
f0 : 0.001006 f : 0.006844
f+1 : 0.000881
f-1 : 0.000609
f+2 : 0.000932
f-2 : 0.000754
f+3 : 0.001015
f-3 : 0.001647
g0 : 0.000091 g : 0.000451
g+1 : 0.000055
g-1 : 0.000052
g+2 : 0.000022
g-2 : 0.000018
g+3 : 0.000049
g-3 : 0.000023
g+4 : 0.000064
g-4 : 0.000078
2 C s : 3.257681 s : 3.257681
pz : 1.028156 p : 2.855925
px : 0.965147
py : 0.862622
dz2 : 0.033158 d : 0.116279
dxz : 0.011406
dyz : 0.018598
dx2y2 : 0.035132
dxy : 0.017985
f0 : 0.001114 f : 0.007207
f+1 : 0.000442
f-1 : 0.001028
f+2 : 0.000947
f-2 : 0.000877
f+3 : 0.001186
f-3 : 0.001613
g0 : 0.000088 g : 0.000442
g+1 : 0.000054
g-1 : 0.000051
g+2 : 0.000013
g-2 : 0.000028
g+3 : 0.000054
g-3 : 0.000015
g+4 : 0.000076
g-4 : 0.000062
3 C s : 3.128616 s : 3.128616
pz : 1.005276 p : 2.684088
px : 0.864220
py : 0.814592
dz2 : 0.041748 d : 0.166751
dxz : 0.022703
dyz : 0.020162
dx2y2 : 0.040602
dxy : 0.041536
f0 : 0.001161 f : 0.009349
f+1 : 0.001312
f-1 : 0.000840
f+2 : 0.000942
f-2 : 0.001308
f+3 : 0.001313
f-3 : 0.002473
g0 : 0.000089 g : 0.000463
g+1 : 0.000054
g-1 : 0.000044
g+2 : 0.000024
g-2 : 0.000030
g+3 : 0.000050
g-3 : 0.000023
g+4 : 0.000075
g-4 : 0.000075
4 C s : 3.189195 s : 3.189195
pz : 0.968528 p : 2.803382
px : 0.918189
py : 0.916666
dz2 : 0.033378 d : 0.107691
dxz : 0.012267
dyz : 0.016195
dx2y2 : 0.025075
dxy : 0.020777
f0 : 0.000982 f : 0.008010
f+1 : 0.000898
f-1 : 0.001614
f+2 : 0.000772
f-2 : 0.001163
f+3 : 0.001043
f-3 : 0.001538
g0 : 0.000090 g : 0.000474
g+1 : 0.000051
g-1 : 0.000059
g+2 : 0.000023
g-2 : 0.000052
g+3 : 0.000063
g-3 : 0.000073
g+4 : 0.000035
g-4 : 0.000029
5 C s : 3.245349 s : 3.245349
pz : 0.977058 p : 2.909010
px : 0.968405
py : 0.963546
dz2 : 0.021282 d : 0.059137
dxz : 0.006566
dyz : 0.010067
dx2y2 : 0.007991
dxy : 0.013230
f0 : 0.000912 f : 0.005433
f+1 : 0.000534
f-1 : 0.000971
f+2 : 0.000549
f-2 : 0.000894
f+3 : 0.000723
f-3 : 0.000851
g0 : 0.000091 g : 0.000440
g+1 : 0.000050
g-1 : 0.000064
g+2 : 0.000020
g-2 : 0.000039
g+3 : 0.000067
g-3 : 0.000071
g+4 : 0.000028
g-4 : 0.000010
6 C s : 3.102322 s : 3.102322
pz : 0.961285 p : 2.678885
px : 0.860889
py : 0.856711
dz2 : 0.041399 d : 0.160564
dxz : 0.017949
dyz : 0.021951
dx2y2 : 0.037828
dxy : 0.041437
f0 : 0.001092 f : 0.008981
f+1 : 0.001291
f-1 : 0.000844
f+2 : 0.000906
f-2 : 0.001205
f+3 : 0.001151
f-3 : 0.002493
g0 : 0.000089 g : 0.000463
g+1 : 0.000054
g-1 : 0.000046
g+2 : 0.000023
g-2 : 0.000030
g+3 : 0.000052
g-3 : 0.000022
g+4 : 0.000074
g-4 : 0.000074
7 C s : 3.186427 s : 3.186427
pz : 0.967611 p : 2.792323
px : 0.932510
py : 0.892202
dz2 : 0.033929 d : 0.108619
dxz : 0.010855
dyz : 0.017745
dx2y2 : 0.024095
dxy : 0.021996
f0 : 0.000992 f : 0.007995
f+1 : 0.000757
f-1 : 0.001774
f+2 : 0.000733
f-2 : 0.001139
f+3 : 0.001029
f-3 : 0.001571
g0 : 0.000091 g : 0.000472
g+1 : 0.000044
g-1 : 0.000064
g+2 : 0.000029
g-2 : 0.000045
g+3 : 0.000066
g-3 : 0.000070
g+4 : 0.000040
g-4 : 0.000023
8 C s : 3.254223 s : 3.254223
pz : 0.978369 p : 2.909221
px : 0.969628
py : 0.961224
dz2 : 0.021707 d : 0.059674
dxz : 0.006149
dyz : 0.010391
dx2y2 : 0.008420
dxy : 0.013007
f0 : 0.000930 f : 0.005465
f+1 : 0.000452
f-1 : 0.001053
f+2 : 0.000538
f-2 : 0.000912
f+3 : 0.000809
f-3 : 0.000771
g0 : 0.000093 g : 0.000441
g+1 : 0.000043
g-1 : 0.000070
g+2 : 0.000026
g-2 : 0.000034
g+3 : 0.000073
g-3 : 0.000065
g+4 : 0.000025
g-4 : 0.000012
9 C s : 3.224503 s : 3.224503
pz : 0.964376 p : 2.844661
px : 0.996732
py : 0.883553
dz2 : 0.011435 d : 0.093701
dxz : 0.009128
dyz : 0.019859
dx2y2 : 0.031764
dxy : 0.021514
f0 : 0.000755 f : 0.008029
f+1 : 0.000734
f-1 : 0.001284
f+2 : 0.000755
f-2 : 0.001001
f+3 : 0.001171
f-3 : 0.002331
g0 : 0.000030 g : 0.000474
g+1 : 0.000017
g-1 : 0.000023
g+2 : 0.000040
g-2 : 0.000043
g+3 : 0.000083
g-3 : 0.000024
g+4 : 0.000118
g-4 : 0.000096
10 H s : 0.862604 s : 0.862604
pz : 0.016726 p : 0.043078
px : 0.012377
py : 0.013975
dz2 : 0.000354 d : 0.003714
dxz : 0.000405
dyz : 0.000958
dx2y2 : 0.001416
dxy : 0.000581
f0 : 0.000004 f : 0.000029
f+1 : 0.000001
f-1 : 0.000003
f+2 : 0.000002
f-2 : 0.000006
f+3 : 0.000003
f-3 : 0.000009
11 H s : 0.868128 s : 0.868128
pz : 0.014173 p : 0.041407
px : 0.013441
py : 0.013793
dz2 : 0.000750 d : 0.004192
dxz : 0.000257
dyz : 0.001064
dx2y2 : 0.001001
dxy : 0.001120
f0 : 0.000002 f : 0.000038
f+1 : 0.000002
f-1 : 0.000011
f+2 : 0.000005
f-2 : 0.000003
f+3 : 0.000005
f-3 : 0.000011
12 H s : 0.842705 s : 0.842705
pz : 0.012235 p : 0.041148
px : 0.013985
py : 0.014928
dz2 : 0.000584 d : 0.004172
dxz : 0.001591
dyz : 0.001751
dx2y2 : 0.000170
dxy : 0.000076
f0 : 0.000006 f : 0.000037
f+1 : 0.000012
f-1 : 0.000017
f+2 : 0.000002
f-2 : 0.000001
f+3 : 0.000000
f-3 : 0.000000
13 H s : 0.835180 s : 0.835180
pz : 0.011880 p : 0.041040
px : 0.015425
py : 0.013735
dz2 : 0.000496 d : 0.004034
dxz : 0.001687
dyz : 0.001544
dx2y2 : 0.000139
dxy : 0.000169
f0 : 0.000005 f : 0.000035
f+1 : 0.000015
f-1 : 0.000012
f+2 : 0.000001
f-2 : 0.000002
f+3 : 0.000000
f-3 : 0.000000
14 H s : 0.840595 s : 0.840595
pz : 0.013824 p : 0.038754
px : 0.011229
py : 0.013701
dz2 : 0.000777 d : 0.004066
dxz : 0.001117
dyz : 0.000188
dx2y2 : 0.000405
dxy : 0.001578
f0 : 0.000001 f : 0.000036
f+1 : 0.000012
f-1 : 0.000000
f+2 : 0.000005
f-2 : 0.000003
f+3 : 0.000002
f-3 : 0.000012
15 H s : 0.870396 s : 0.870396
pz : 0.016550 p : 0.049098
px : 0.015338
py : 0.017210
dz2 : 0.000607 d : 0.004472
dxz : 0.001753
dyz : 0.001623
dx2y2 : 0.000193
dxy : 0.000295
f0 : 0.000005 f : 0.000036
f+1 : 0.000015
f-1 : 0.000012
f+2 : 0.000001
f-2 : 0.000002
f+3 : 0.000000
f-3 : 0.000000
16 H s : 0.876264 s : 0.876264
pz : 0.016044 p : 0.044963
px : 0.015557
py : 0.013362
dz2 : 0.000756 d : 0.003759
dxz : 0.001326
dyz : 0.001431
dx2y2 : 0.000114
dxy : 0.000132
f0 : 0.000005 f : 0.000029
f+1 : 0.000010
f-1 : 0.000011
f+2 : 0.000001
f-2 : 0.000002
f+3 : 0.000000
f-3 : 0.000000
17 H s : 0.867380 s : 0.867380
pz : 0.015869 p : 0.045308
px : 0.016697
py : 0.012742
dz2 : 0.000821 d : 0.003752
dxz : 0.001377
dyz : 0.001382
dx2y2 : 0.000046
dxy : 0.000125
f0 : 0.000004 f : 0.000029
f+1 : 0.000011
f-1 : 0.000011
f+2 : 0.000001
f-2 : 0.000002
f+3 : 0.000000
f-3 : 0.000000
18 H s : 0.854642 s : 0.854642
pz : 0.011622 p : 0.044464
px : 0.017611
py : 0.015231
dz2 : 0.000636 d : 0.003762
dxz : 0.000518
dyz : 0.000659
dx2y2 : 0.001300
dxy : 0.000650
f0 : 0.000001 f : 0.000028
f+1 : 0.000003
f-1 : 0.000004
f+2 : 0.000004
f-2 : 0.000002
f+3 : 0.000004
f-3 : 0.000010
19 H s : 0.872993 s : 0.872993
pz : 0.019099 p : 0.052599
px : 0.015006
py : 0.018495
dz2 : 0.000715 d : 0.004632
dxz : 0.001760
dyz : 0.001688
dx2y2 : 0.000171
dxy : 0.000297
f0 : 0.000006 f : 0.000038
f+1 : 0.000015
f-1 : 0.000013
f+2 : 0.000001
f-2 : 0.000003
f+3 : 0.000000
f-3 : 0.000000
20 H s : 0.860231 s : 0.860231
pz : 0.014949 p : 0.043294
px : 0.016274
py : 0.012071
dz2 : 0.000706 d : 0.003692
dxz : 0.001326
dyz : 0.001419
dx2y2 : 0.000106
dxy : 0.000135
f0 : 0.000004 f : 0.000028
f+1 : 0.000011
f-1 : 0.000010
f+2 : 0.000001
f-2 : 0.000002
f+3 : 0.000000
f-3 : 0.000000
21 H s : 0.865165 s : 0.865165
pz : 0.015911 p : 0.045534
px : 0.017507
py : 0.012116
dz2 : 0.000827 d : 0.003774
dxz : 0.001379
dyz : 0.001404
dx2y2 : 0.000045
dxy : 0.000119
f0 : 0.000004 f : 0.000029
f+1 : 0.000012
f-1 : 0.000011
f+2 : 0.000001
f-2 : 0.000002
f+3 : 0.000000
f-3 : 0.000000
22 H s : 0.855163 s : 0.855163
pz : 0.011653 p : 0.044201
px : 0.017646
py : 0.014902
dz2 : 0.000636 d : 0.003764
dxz : 0.000435
dyz : 0.000744
dx2y2 : 0.001228
dxy : 0.000720
f0 : 0.000001 f : 0.000029
f+1 : 0.000003
f-1 : 0.000005
f+2 : 0.000003
f-2 : 0.000002
f+3 : 0.000002
f-3 : 0.000012
23 H s : 0.853306 s : 0.853306
pz : 0.016504 p : 0.042916
px : 0.014029
py : 0.012384
dz2 : 0.000413 d : 0.003722
dxz : 0.001207
dyz : 0.000101
dx2y2 : 0.000550
dxy : 0.001452
f0 : 0.000003 f : 0.000029
f+1 : 0.000005
f-1 : 0.000001
f+2 : 0.000006
f-2 : 0.000001
f+3 : 0.000002
f-3 : 0.000010
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : 0.102801
1 C : 0.127741
2 C : 0.157386
3 C : -0.030528
4 C : 0.083039
5 C : 0.257999
6 C : -0.045879
7 C : 0.082853
8 C : 0.257666
9 C : 0.110452
10 H : -0.088134
11 H : -0.063849
12 H : -0.061911
13 H : -0.055762
14 H : -0.060890
15 H : -0.046843
16 H : -0.079554
17 H : -0.106918
18 H : -0.110721
19 H : -0.049664
20 H : -0.079319
21 H : -0.107312
22 H : -0.110367
23 H : -0.082286
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.604608 s : 2.604608
pz : 0.806303 p : 2.720294
px : 0.933142
py : 0.980849
dz2 : 0.059235 d : 0.521817
dxz : 0.090384
dyz : 0.051766
dx2y2 : 0.137148
dxy : 0.183285
f0 : 0.002963 f : 0.048003
f+1 : 0.004185
f-1 : 0.003817
f+2 : 0.008340
f-2 : 0.004850
f+3 : 0.008231
f-3 : 0.015617
g0 : 0.000388 g : 0.002477
g+1 : 0.000200
g-1 : 0.000147
g+2 : 0.000241
g-2 : 0.000231
g+3 : 0.000266
g-3 : 0.000293
g+4 : 0.000429
g-4 : 0.000283
1 C s : 2.540696 s : 2.540696
pz : 0.919898 p : 2.728210
px : 0.901993
py : 0.906319
dz2 : 0.135080 d : 0.548759
dxz : 0.092773
dyz : 0.056421
dx2y2 : 0.140699
dxy : 0.123786
f0 : 0.007015 f : 0.053128
f+1 : 0.006946
f-1 : 0.004377
f+2 : 0.008044
f-2 : 0.007002
f+3 : 0.008099
f-3 : 0.011647
g0 : 0.000150 g : 0.001465
g+1 : 0.000120
g-1 : 0.000051
g+2 : 0.000119
g-2 : 0.000193
g+3 : 0.000171
g-3 : 0.000180
g+4 : 0.000165
g-4 : 0.000318
2 C s : 2.535917 s : 2.535917
pz : 0.920588 p : 2.706293
px : 0.911628
py : 0.874077
dz2 : 0.135954 d : 0.546824
dxz : 0.058713
dyz : 0.092702
dx2y2 : 0.152260
dxy : 0.107194
f0 : 0.007027 f : 0.052185
f+1 : 0.003325
f-1 : 0.007914
f+2 : 0.007112
f-2 : 0.007478
f+3 : 0.008499
f-3 : 0.010830
g0 : 0.000144 g : 0.001396
g+1 : 0.000060
g-1 : 0.000104
g+2 : 0.000082
g-2 : 0.000216
g+3 : 0.000179
g-3 : 0.000134
g+4 : 0.000309
g-4 : 0.000167
3 C s : 2.538143 s : 2.538143
pz : 0.919165 p : 2.726305
px : 0.895507
py : 0.911633
dz2 : 0.162456 d : 0.695631
dxz : 0.102862
dyz : 0.098501
dx2y2 : 0.159594
dxy : 0.172219
f0 : 0.007804 f : 0.068439
f+1 : 0.008833
f-1 : 0.007305
f+2 : 0.008485
f-2 : 0.009888
f+3 : 0.009779
f-3 : 0.016345
g0 : 0.000228 g : 0.002009
g+1 : 0.000090
g-1 : 0.000117
g+2 : 0.000226
g-2 : 0.000231
g+3 : 0.000214
g-3 : 0.000216
g+4 : 0.000345
g-4 : 0.000344
4 C s : 2.605993 s : 2.605993
pz : 0.961172 p : 2.721838
px : 0.835259
py : 0.925408
dz2 : 0.158621 d : 0.538222
dxz : 0.065184
dyz : 0.102528
dx2y2 : 0.110585
dxy : 0.101304
f0 : 0.005224 f : 0.048422
f+1 : 0.005369
f-1 : 0.012050
f+2 : 0.006743
f-2 : 0.006643
f+3 : 0.006352
f-3 : 0.006040
g0 : 0.000240 g : 0.002486
g+1 : 0.000135
g-1 : 0.000220
g+2 : 0.000148
g-2 : 0.000377
g+3 : 0.000372
g-3 : 0.000260
g+4 : 0.000367
g-4 : 0.000368
5 C s : 2.622233 s : 2.622233
pz : 0.963523 p : 2.751795
px : 0.856671
py : 0.931601
dz2 : 0.121812 d : 0.335044
dxz : 0.036512
dyz : 0.076128
dx2y2 : 0.033298
dxy : 0.067294
f0 : 0.004466 f : 0.031160
f+1 : 0.002696
f-1 : 0.008133
f+2 : 0.005145
f-2 : 0.004611
f+3 : 0.003933
f-3 : 0.002176
g0 : 0.000158 g : 0.001769
g+1 : 0.000125
g-1 : 0.000231
g+2 : 0.000141
g-2 : 0.000198
g+3 : 0.000305
g-3 : 0.000164
g+4 : 0.000247
g-4 : 0.000199
6 C s : 2.540153 s : 2.540153
pz : 0.918171 p : 2.739660
px : 0.902618
py : 0.918872
dz2 : 0.159984 d : 0.695369
dxz : 0.098906
dyz : 0.100448
dx2y2 : 0.157533
dxy : 0.178499
f0 : 0.007879 f : 0.068647
f+1 : 0.008757
f-1 : 0.007271
f+2 : 0.008326
f-2 : 0.009910
f+3 : 0.009730
f-3 : 0.016773
g0 : 0.000226 g : 0.002048
g+1 : 0.000091
g-1 : 0.000131
g+2 : 0.000233
g-2 : 0.000216
g+3 : 0.000223
g-3 : 0.000229
g+4 : 0.000343
g-4 : 0.000358
7 C s : 2.607229 s : 2.607229
pz : 0.963362 p : 2.718939
px : 0.819125
py : 0.936453
dz2 : 0.159452 d : 0.540293
dxz : 0.056137
dyz : 0.111498
dx2y2 : 0.110101
dxy : 0.103104
f0 : 0.005262 f : 0.048213
f+1 : 0.004171
f-1 : 0.013157
f+2 : 0.006534
f-2 : 0.006753
f+3 : 0.006096
f-3 : 0.006240
g0 : 0.000241 g : 0.002474
g+1 : 0.000118
g-1 : 0.000240
g+2 : 0.000205
g-2 : 0.000316
g+3 : 0.000394
g-3 : 0.000237
g+4 : 0.000429
g-4 : 0.000294
8 C s : 2.622510 s : 2.622510
pz : 0.964450 p : 2.752101
px : 0.840100
py : 0.947551
dz2 : 0.122499 d : 0.334792
dxz : 0.031531
dyz : 0.080956
dx2y2 : 0.037407
dxy : 0.062399
f0 : 0.004551 f : 0.031162
f+1 : 0.002028
f-1 : 0.008713
f+2 : 0.005092
f-2 : 0.004745
f+3 : 0.004233
f-3 : 0.001800
g0 : 0.000160 g : 0.001769
g+1 : 0.000111
g-1 : 0.000246
g+2 : 0.000173
g-2 : 0.000163
g+3 : 0.000337
g-3 : 0.000136
g+4 : 0.000255
g-4 : 0.000189
9 C s : 2.600685 s : 2.600685
pz : 0.813338 p : 2.720864
px : 0.944531
py : 0.962994
dz2 : 0.057615 d : 0.517743
dxz : 0.040795
dyz : 0.100916
dx2y2 : 0.187606
dxy : 0.130812
f0 : 0.003144 f : 0.047772
f+1 : 0.002828
f-1 : 0.004839
f+2 : 0.004874
f-2 : 0.008204
f+3 : 0.008016
f-3 : 0.015867
g0 : 0.000372 g : 0.002484
g+1 : 0.000162
g-1 : 0.000197
g+2 : 0.000195
g-2 : 0.000255
g+3 : 0.000299
g-3 : 0.000273
g+4 : 0.000524
g-4 : 0.000207
10 H s : 0.797754 s : 0.797754
pz : 0.065037 p : 0.229843
px : 0.074262
py : 0.090544
dz2 : 0.005431 d : 0.058913
dxz : 0.006354
dyz : 0.012683
dx2y2 : 0.020642
dxy : 0.013803
f0 : 0.000167 f : 0.001625
f+1 : 0.000101
f-1 : 0.000158
f+2 : 0.000074
f-2 : 0.000292
f+3 : 0.000297
f-3 : 0.000536
11 H s : 0.769660 s : 0.769660
pz : 0.069367 p : 0.230633
px : 0.063412
py : 0.097853
dz2 : 0.010582 d : 0.061906
dxz : 0.003300
dyz : 0.015706
dx2y2 : 0.015544
dxy : 0.016773
f0 : 0.000096 f : 0.001650
f+1 : 0.000060
f-1 : 0.000409
f+2 : 0.000208
f-2 : 0.000162
f+3 : 0.000284
f-3 : 0.000431
12 H s : 0.765562 s : 0.765562
pz : 0.111876 p : 0.233119
px : 0.061385
py : 0.059858
dz2 : 0.016757 d : 0.061602
dxz : 0.020861
dyz : 0.022421
dx2y2 : 0.001211
dxy : 0.000352
f0 : 0.000431 f : 0.001627
f+1 : 0.000517
f-1 : 0.000597
f+2 : 0.000062
f-2 : 0.000019
f+3 : 0.000001
f-3 : 0.000001
13 H s : 0.763799 s : 0.763799
pz : 0.112990 p : 0.228367
px : 0.059517
py : 0.055861
dz2 : 0.017069 d : 0.061945
dxz : 0.022308
dyz : 0.020872
dx2y2 : 0.000706
dxy : 0.000989
f0 : 0.000439 f : 0.001652
f+1 : 0.000592
f-1 : 0.000523
f+2 : 0.000039
f-2 : 0.000056
f+3 : 0.000002
f-3 : 0.000000
14 H s : 0.770185 s : 0.770185
pz : 0.068484 p : 0.227235
px : 0.102755
py : 0.055997
dz2 : 0.011075 d : 0.061809
dxz : 0.016641
dyz : 0.002143
dx2y2 : 0.012070
dxy : 0.019880
f0 : 0.000092 f : 0.001661
f+1 : 0.000474
f-1 : 0.000012
f+2 : 0.000258
f-2 : 0.000128
f+3 : 0.000229
f-3 : 0.000467
15 H s : 0.753580 s : 0.753580
pz : 0.116784 p : 0.227157
px : 0.055441
py : 0.054932
dz2 : 0.018559 d : 0.064402
dxz : 0.022078
dyz : 0.021596
dx2y2 : 0.000692
dxy : 0.001478
f0 : 0.000474 f : 0.001704
f+1 : 0.000583
f-1 : 0.000546
f+2 : 0.000033
f-2 : 0.000064
f+3 : 0.000003
f-3 : 0.000001
16 H s : 0.789425 s : 0.789425
pz : 0.115710 p : 0.229171
px : 0.059443
py : 0.054017
dz2 : 0.018018 d : 0.059347
dxz : 0.019129
dyz : 0.020328
dx2y2 : 0.000689
dxy : 0.001183
f0 : 0.000451 f : 0.001611
f+1 : 0.000504
f-1 : 0.000538
f+2 : 0.000046
f-2 : 0.000069
f+3 : 0.000001
f-3 : 0.000002
17 H s : 0.808750 s : 0.808750
pz : 0.113701 p : 0.238305
px : 0.065608
py : 0.058996
dz2 : 0.017375 d : 0.058277
dxz : 0.018911
dyz : 0.020336
dx2y2 : 0.000651
dxy : 0.001003
f0 : 0.000446 f : 0.001586
f+1 : 0.000502
f-1 : 0.000534
f+2 : 0.000042
f-2 : 0.000061
f+3 : 0.000001
f-3 : 0.000001
18 H s : 0.813816 s : 0.813816
pz : 0.068101 p : 0.237511
px : 0.083020
py : 0.086389
dz2 : 0.010073 d : 0.057803
dxz : 0.008258
dyz : 0.010748
dx2y2 : 0.016502
dxy : 0.012222
f0 : 0.000099 f : 0.001591
f+1 : 0.000189
f-1 : 0.000271
f+2 : 0.000157
f-2 : 0.000257
f+3 : 0.000251
f-3 : 0.000367
19 H s : 0.752750 s : 0.752750
pz : 0.116221 p : 0.231094
px : 0.055480
py : 0.059393
dz2 : 0.018500 d : 0.064138
dxz : 0.021831
dyz : 0.021564
dx2y2 : 0.000654
dxy : 0.001589
f0 : 0.000470 f : 0.001682
f+1 : 0.000573
f-1 : 0.000539
f+2 : 0.000027
f-2 : 0.000070
f+3 : 0.000003
f-3 : 0.000001
20 H s : 0.789550 s : 0.789550
pz : 0.115770 p : 0.228780
px : 0.060168
py : 0.052842
dz2 : 0.018117 d : 0.059375
dxz : 0.018941
dyz : 0.020511
dx2y2 : 0.000671
dxy : 0.001135
f0 : 0.000452 f : 0.001614
f+1 : 0.000503
f-1 : 0.000547
f+2 : 0.000041
f-2 : 0.000067
f+3 : 0.000001
f-3 : 0.000002
21 H s : 0.808853 s : 0.808853
pz : 0.113856 p : 0.238589
px : 0.066459
py : 0.058275
dz2 : 0.017367 d : 0.058283
dxz : 0.018781
dyz : 0.020614
dx2y2 : 0.000566
dxy : 0.000955
f0 : 0.000444 f : 0.001586
f+1 : 0.000502
f-1 : 0.000545
f+2 : 0.000035
f-2 : 0.000059
f+3 : 0.000001
f-3 : 0.000001
22 H s : 0.813530 s : 0.813530
pz : 0.067999 p : 0.237449
px : 0.079720
py : 0.089730
dz2 : 0.010047 d : 0.057798
dxz : 0.006970
dyz : 0.012042
dx2y2 : 0.016040
dxy : 0.012698
f0 : 0.000099 f : 0.001591
f+1 : 0.000148
f-1 : 0.000312
f+2 : 0.000167
f-2 : 0.000246
f+3 : 0.000222
f-3 : 0.000398
23 H s : 0.790256 s : 0.790256
pz : 0.066270 p : 0.230808
px : 0.112322
py : 0.052216
dz2 : 0.005985 d : 0.059585
dxz : 0.018206
dyz : 0.000963
dx2y2 : 0.013551
dxy : 0.020880
f0 : 0.000152 f : 0.001637
f+1 : 0.000266
f-1 : 0.000026
f+2 : 0.000315
f-2 : 0.000065
f+3 : 0.000275
f-3 : 0.000539
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.0952 6.0000 -0.0952 3.9184 3.9184 -0.0000
1 C 6.2039 6.0000 -0.2039 3.9401 3.9401 -0.0000
2 C 6.2375 6.0000 -0.2375 3.8352 3.8352 -0.0000
3 C 5.9893 6.0000 0.0107 3.8228 3.8228 0.0000
4 C 6.1088 6.0000 -0.1088 3.9251 3.9251 0.0000
5 C 6.2194 6.0000 -0.2194 3.9113 3.9113 -0.0000
6 C 5.9512 6.0000 0.0488 3.8804 3.8804 -0.0000
7 C 6.0958 6.0000 -0.0958 3.9021 3.9021 -0.0000
8 C 6.2290 6.0000 -0.2290 3.9082 3.9082 -0.0000
9 C 6.1714 6.0000 -0.1714 3.9285 3.9285 -0.0000
10 H 0.9094 1.0000 0.0906 1.0269 1.0269 -0.0000
11 H 0.9138 1.0000 0.0862 1.0187 1.0187 -0.0000
12 H 0.8881 1.0000 0.1119 0.9982 0.9982 -0.0000
13 H 0.8803 1.0000 0.1197 1.0238 1.0238 0.0000
14 H 0.8835 1.0000 0.1165 1.0090 1.0090 -0.0000
15 H 0.9240 1.0000 0.0760 1.0726 1.0726 0.0000
16 H 0.9250 1.0000 0.0750 1.0415 1.0415 0.0000
17 H 0.9165 1.0000 0.0835 1.0486 1.0486 -0.0000
18 H 0.9029 1.0000 0.0971 1.0275 1.0275 -0.0000
19 H 0.9303 1.0000 0.0697 1.0502 1.0502 0.0000
20 H 0.9072 1.0000 0.0928 1.0279 1.0279 0.0000
21 H 0.9145 1.0000 0.0855 1.0471 1.0471 -0.0000
22 H 0.9032 1.0000 0.0968 1.0268 1.0268 -0.0000
23 H 0.9000 1.0000 0.1000 1.0338 1.0338 0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 0.9985 B( 0-C , 9-C ) : 1.8449 B( 0-C , 10-H ) : 0.9850
B( 1-C , 2-C ) : 0.9556 B( 1-C , 11-H ) : 0.9740 B( 1-C , 12-H ) : 0.9654
B( 2-C , 3-C ) : 0.8845 B( 2-C , 13-H ) : 0.9750 B( 2-C , 14-H ) : 0.9858
B( 3-C , 4-C ) : 1.0283 B( 3-C , 6-C ) : 0.8755 B( 3-C , 15-H ) : 0.9595
B( 4-C , 5-C ) : 1.8425 B( 4-C , 16-H ) : 0.9846 B( 5-C , 17-H ) : 0.9975
B( 5-C , 18-H ) : 0.9908 B( 6-C , 7-C ) : 0.9797 B( 6-C , 9-C ) : 0.9865
B( 6-C , 19-H ) : 0.9484 B( 7-C , 8-C ) : 1.8361 B( 7-C , 20-H ) : 0.9829
B( 8-C , 21-H ) : 0.9965 B( 8-C , 22-H ) : 0.9915 B( 9-C , 23-H ) : 0.9911
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 1 min 31 sec
Total time .... 91.732 sec
Sum of individual times .... 87.349 sec ( 95.2%)
SCF preparation .... 0.660 sec ( 0.7%)
Fock matrix formation .... 77.651 sec ( 84.7%)
Startup .... 0.328 sec ( 0.4% of F)
Split-RI-J .... 64.032 sec ( 82.5% of F)
XC integration .... 16.306 sec ( 21.0% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 2.034 sec ( 12.5% of XC)
Density eval. .... 5.802 sec ( 35.6% of XC)
XC-Functional eval. .... 0.064 sec ( 0.4% of XC)
XC-Potential eval. .... 7.055 sec ( 43.3% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 1.015 sec ( 1.1%)
Total Energy calculation .... 0.398 sec ( 0.4%)
Population analysis .... 0.301 sec ( 0.3%)
Orbital Transformation .... 0.883 sec ( 1.0%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 3.406 sec ( 3.7%)
SOSCF solution .... 3.035 sec ( 3.3%)
Finished LeanSCF after 91.8 sec
Maximum memory used throughout the entire LEANSCF-calculation: 213.4 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY INTEGRAL CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 24
Number of basis functions ... 1452
Max core memory ... 4096 MB
Dipole integrals ... YES
Quadrupole integrals ... NO
Linear momentum integrals ... NO
Angular momentum integrals ... NO
Higher moments length integrals ... NO
Higher moments velocity integrals ... NO
Kinetic energy integrals ... NO
GIAO right hand sides ... NO
GIAO dipole derivative integrals ... NO
SOC integrals ... NO
EPR diamagnetic integrals (GIAO) ... NO
EPR gauge integrals ... NO
Field gradient integrals ... NO ( 0 nuclei)
Spin-dipole/Fermi contact integrals ... YES ( 14 nuclei)
Contact density integrals ... NO ( 0 nuclei)
Nucleus-orbit integrals ... YES ( 14 nuclei)
Geometric perturbations ... NO ( 24 nuclei)
Choice of electric origin ... Center of mass
Position of electric origin ... ( 0.1381, 0.0428, -0.0202)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000)
Calculating integrals ... Electric Dipole (Length) done ( 0.2 sec)
Calculating integrals ... Nucleus-Orbit integrals done ( 4.9 sec)
Calculating integrals ... SD/FC/EFG integrals done ( 4.4 sec)
Property integrals calculated in 9.5 sec
Maximum memory used throughout the entire PROPINT-calculation: 219.6 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.062683483516
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF RESPONSE CALCULATION
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 24
Number of basis functions ... 1452
Max core memory ... 4096 MB
Electric field perturbation ... NO
Quadrupolar field perturbation ... NO
Magnetic field perturbation (no GIAO) ... NO
Magnetic field perturbation (with GIAO) ... NO
Linear momentum (velocity) perturbation ... NO
Spin-orbit coupling perturbation ... NO
Choice of electric origin ... Center of mass
Position of electric origin ... 0.138085 0.042849 -0.020160
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Nuclear geometric perturbations ... NO ( 72 perturbations)
Nucleus-orbit perturbations ... YES ( 33 perturbations)
Spin-dipole/Fermi contact perturbations ... YES ( 77 perturbations)
Total number of real perturbations ... 0
Total number of imaginary perturbations ... 33
Total number of triplet perturbations ... 77
Total number of SOC perturbations ... 0
Using XC Grid ... (orca_sscc.grid_cpscf.tmp)
Recalculating density on grid ... (orca_sscc.grho_cpscf0.tmp) done
Calculating the xc-kernel ... (orca_sscc.fxc_cpscf0.tmp) done
***************************
* IMAGINARY PERTURBATIONS *
***************************
-------------------
SHARK CP-SCF DRIVER
-------------------
Dimension of the orbital basis ... 1452
Dimension of the CPSCF-problem ... 52355
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 33
Perturbation type ... IMAGINARY
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 3.1895e-17 ( 2.1 sec 33/ 33 done)
CP-SCF equations solved in 2.1 sec
Response densities calculated in 1.4 sec
*************************
* TRIPLET PERTURBATIONS *
*************************
-------------------
SHARK CP-SCF DRIVER
-------------------
Dimension of the orbital basis ... 1452
Dimension of the CPSCF-problem ... 52355
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 77
Perturbation type ... TRIPLET
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 6.9938e-01 ( 29.9 sec 0/ 77 done)
ITERATION 1: ||err||_max = 8.3687e-02 ( 29.9 sec 0/ 77 done)
ITERATION 2: ||err||_max = 2.2532e-02 ( 29.8 sec 0/ 77 done)
ITERATION 3: ||err||_max = 2.0200e-03 ( 29.8 sec 1/ 77 done)
ITERATION 4: ||err||_max = 2.6841e-04 ( 29.8 sec 66/ 77 done)
ITERATION 5: ||err||_max = 2.8159e-05 ( 4.4 sec 77/ 77 done)
CP-SCF equations solved in 153.7 sec
Response densities calculated in 0.0 sec
Maximum memory used throughout the entire SCFRESP-calculation: 2670.4 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 24
Number of basis functions ... 1452
Max core memory ... 4096 MB
Electric properties:
Dipole moment ... YES
Quadrupole moment ... NO
Static polarizability (Dipole/Dipole) ... NO
Static polarizability (Dipole/Quad.) ... NO
Static polarizability (Quad./Quad.) ... NO
Static polarizability (Velocity) ... NO
Static hyperpolarizability ... NO
Atomic electric properties:
Dipole moment ... NO
Quadrupole moment ... NO
Static polarizability ... NO
Choice of electric origin ... Center of mass
Position of electric origin ... 0.138085 0.042849 -0.020160
General magnetic properties:
Magnetizability ... NO
EPR properties:
g-Tensor (aka g-matrix) ... NO
Zero-Field splitting spin-orbit ... NO
Zero-field splitting spin-spin ... NO
Hyperfine couplings ... NO ( 0 nuclei)
Quadrupole couplings ... NO ( 0 nuclei)
Contact density ... NO ( 0 nuclei)
NMR properties:
Chemical shifts ... NO ( 0 nuclei)
Spin-rotation constants ... NO ( 0 nuclei)
Spin-spin couplings ... YES ( 14 nuclei, 69 pairs)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Properties with geometric perturbations:
SCF Hessian ... NO
IR spectrum ... NO
VCD spectrum ... NO
X-ray spectroscopy properties:
SCF XES/XAS/RIXS spectra ... NO
SCF SOC stabilization energy ... NO
Diagonal Born-Oppenheimer correction ... NO
-------------
DIPOLE MOMENT
-------------
Method : SCF
Type of density : Electron Density
Multiplicity : 1
Irrep : 0
Energy : -389.0626834835161958 Eh
Basis : AO
X Y Z
Electronic contribution: 1.669302412 0.786450743 -0.229571170
Nuclear contribution : -1.796021713 -0.557316396 0.262214014
-----------------------------------------
Total Dipole Moment : -0.126719301 0.229134347 0.032642844
-----------------------------------------
Magnitude (a.u.) : 0.263867174
Magnitude (Debye) : 0.670697055
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.055175 0.039383 0.024755
Rotational constants in MHz : 1654.102512 1180.685259 742.137443
Dipole components along the rotational axes:
x,y,z [a.u.] : 0.227546 0.133202 -0.010292
x,y,z [Debye]: 0.578377 0.338572 -0.026160
Dipole moment calculation done in 0.1 sec
-----------------------------------------------------------------------
NMR SPIN-SPIN COUPLING CONSTANTS
================================
Number of nuclear pairs to calculate something: 69
----
Number of nuclear pairs to calculate DSO terms: 69
Number of nuclear pairs to calculate PSO terms: 69
Number of nuclear pairs to calculate FC terms: 69
Number of nuclear pairs to calculate SD terms: 69
Number of nuclear pairs to calculate SD/FC terms: 69
-----------------------------------------------------------------------
Performing DSO num. integration ... done ( 0.4 sec)
Processing PSO nuclear pairs ... done ( 3.2 sec)
Processing SD/FC nuclear pairs ... done ( 6.3 sec)
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 11
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5040
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.6281 2.7255 0.7214
-4.2619 -3.1915 -0.4024
1.3172 0.2511 -1.0443
Paramagnetic contribution to J (Hz):
-2.7469 -2.8176 -0.6116
4.1243 2.8030 0.4316
-1.2184 -0.2679 0.6251
Fermi-contact contribution to J (Hz):
5.8443 0.0000 0.0000
0.0000 5.8443 0.0000
0.0000 0.0000 5.8443
Spin-dipolar contribution to J (Hz):
0.2167 0.0565 -0.0068
-0.0880 0.2121 -0.0927
-0.0028 0.0544 0.0050
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1176 0.3721 0.4087
0.3721 -0.2897 0.0748
0.4087 0.0748 0.1721
Total spin-spin coupling tensor J (Hz):
7.0599 0.3366 0.5118
0.1465 5.3782 0.0113
0.5046 0.1125 5.6022
Diagonalized JT*J matrix:
J[10,11](DSO) -2.758 -1.295 3.446 iso= -0.203
J[10,11](PSO) 2.443 0.913 -2.675 iso= 0.227
J[10,11](FC) 5.844 5.844 5.844 iso= 5.844
J[10,11](SD) 0.213 0.031 0.190 iso= 0.145
J[10,11](SD/FC) -0.399 -0.048 0.448 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,11](Total) 5.344 5.444 7.252 iso= 6.013
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6721
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.2505 2.8064 -0.1932
0.0110 -2.3205 -0.2010
-4.9947 -3.1313 -1.3865
Paramagnetic contribution to J (Hz):
-0.7594 -2.5383 -0.2369
0.1946 2.0580 0.0626
4.5650 3.0425 1.2023
Fermi-contact contribution to J (Hz):
2.1263 0.0000 0.0000
0.0000 2.1263 0.0000
0.0000 0.0000 2.1263
Spin-dipolar contribution to J (Hz):
0.0760 0.0665 0.0345
-0.0335 -0.0204 0.1491
-0.0777 -0.0301 0.0462
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.3906 0.5749 0.1962
0.5749 0.3437 -0.3320
0.1962 -0.3320 0.0469
Total spin-spin coupling tensor J (Hz):
2.3028 0.9095 -0.1995
0.7469 2.1871 -0.3212
-0.3112 -0.4509 2.0352
Diagonalized JT*J matrix:
J[10,12](DSO) -1.962 -2.995 2.500 iso= -0.819
J[10,12](PSO) 1.868 2.604 -1.971 iso= 0.834
J[10,12](FC) 2.126 2.126 2.126 iso= 2.126
J[10,12](SD) 0.030 0.045 0.027 iso= 0.034
J[10,12](SD/FC) -0.669 0.109 0.560 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,12](Total) 1.393 1.889 3.243 iso= 2.175
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8233
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.2357 2.2108 0.6636
0.5648 -1.9176 0.0606
2.5663 1.9871 -1.4366
Paramagnetic contribution to J (Hz):
0.3049 -2.0336 -0.5302
-0.4674 1.8610 -0.0133
-2.4607 -1.9271 1.3375
Fermi-contact contribution to J (Hz):
-0.5055 0.0000 0.0000
0.0000 -0.5055 0.0000
0.0000 0.0000 -0.5055
Spin-dipolar contribution to J (Hz):
-0.0622 0.0150 -0.0169
-0.0099 -0.0283 -0.0260
0.0125 -0.0252 -0.0082
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0424 -0.1610 -0.1182
-0.1610 0.1373 -0.0238
-0.1182 -0.0238 -0.0947
Total spin-spin coupling tensor J (Hz):
-0.5408 0.0312 -0.0016
-0.0735 -0.4530 -0.0025
-0.0000 0.0110 -0.7074
Diagonalized JT*J matrix:
J[10,13](DSO) -2.303 0.185 -1.472 iso= -1.197
J[10,13](PSO) 2.205 -0.073 1.371 iso= 1.168
J[10,13](FC) -0.505 -0.505 -0.505 iso= -0.505
J[10,13](SD) -0.031 -0.060 -0.007 iso= -0.033
J[10,13](SD/FC) 0.186 -0.092 -0.094 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,13](Total) -0.448 -0.545 -0.707 iso= -0.567
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3889
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.2951 2.5188 0.4237
0.6220 -2.4605 0.0069
-0.3427 -0.2996 -2.7446
Paramagnetic contribution to J (Hz):
-0.1282 -2.3722 -0.4022
-0.5052 2.4115 -0.0108
0.3525 0.2910 2.6583
Fermi-contact contribution to J (Hz):
1.1218 0.0000 0.0000
0.0000 1.1218 0.0000
0.0000 0.0000 1.1218
Spin-dipolar contribution to J (Hz):
-0.0152 0.0155 0.0074
-0.0282 0.0006 0.0034
-0.0059 -0.0198 0.0109
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2499 -0.1941 0.0045
-0.1941 0.0123 -0.1085
0.0045 -0.1085 0.2377
Total spin-spin coupling tensor J (Hz):
1.0236 -0.0320 0.0335
-0.1054 1.0857 -0.1090
0.0084 -0.1369 1.2841
Diagonalized JT*J matrix:
J[10,14](DSO) 0.429 -2.633 -2.705 iso= -1.637
J[10,14](PSO) -0.238 2.557 2.623 iso= 1.647
J[10,14](FC) 1.122 1.122 1.122 iso= 1.122
J[10,14](SD) -0.015 -0.004 0.016 iso= -0.001
J[10,14](SD/FC) -0.328 0.033 0.294 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,14](Total) 0.969 1.074 1.350 iso= 1.131
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0792
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.1878 1.2887 0.2141
1.7034 0.1611 0.1502
-1.4113 -2.1893 -1.8480
Paramagnetic contribution to J (Hz):
1.1249 -1.1593 -0.2056
-1.5829 -0.1012 -0.1606
1.3825 2.1339 1.7456
Fermi-contact contribution to J (Hz):
0.1167 0.0000 0.0000
0.0000 0.1167 0.0000
0.0000 0.0000 0.1167
Spin-dipolar contribution to J (Hz):
-0.0285 -0.0516 0.0161
0.0302 -0.0222 -0.0179
0.0066 0.0058 -0.0047
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0431 -0.0640 0.0031
-0.0640 -0.0971 0.0391
0.0031 0.0391 0.0539
Total spin-spin coupling tensor J (Hz):
0.0684 0.0137 0.0277
0.0866 0.0573 0.0108
-0.0191 -0.0104 0.0634
Diagonalized JT*J matrix:
J[10,15](DSO) -1.479 -1.348 -0.048 iso= -0.958
J[10,15](PSO) 1.405 1.265 0.099 iso= 0.923
J[10,15](FC) 0.117 0.117 0.117 iso= 0.117
J[10,15](SD) -0.017 -0.006 -0.033 iso= -0.018
J[10,15](SD/FC) -0.008 0.036 -0.029 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,15](Total) 0.019 0.064 0.107 iso= 0.063
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0858
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.4297 0.6103 0.2438
1.2123 -0.3206 0.6318
1.3232 3.0455 -1.3745
Paramagnetic contribution to J (Hz):
2.3376 -0.6063 -0.2688
-1.1230 0.4146 -0.5421
-1.2791 -2.9253 1.3272
Fermi-contact contribution to J (Hz):
-2.9200 0.0000 0.0000
0.0000 -2.9200 0.0000
0.0000 0.0000 -2.9200
Spin-dipolar contribution to J (Hz):
0.0595 -0.0166 0.0150
0.0040 0.0395 0.0122
-0.0025 0.0327 0.0005
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.3318 -0.6689 -0.3462
-0.6689 -0.2344 0.0421
-0.3462 0.0421 -0.0974
Total spin-spin coupling tensor J (Hz):
-2.6209 -0.6815 -0.3561
-0.5756 -3.0209 0.1440
-0.3045 0.1951 -3.0642
Diagonalized JT*J matrix:
J[10,19](DSO) -2.210 -2.317 0.403 iso= -1.375
J[10,19](PSO) 2.170 2.216 -0.307 iso= 1.360
J[10,19](FC) -2.920 -2.920 -2.920 iso= -2.920
J[10,19](SD) 0.057 -0.005 0.047 iso= 0.033
J[10,19](SD/FC) 0.872 -0.158 -0.713 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,19](Total) -2.031 -3.184 -3.491 iso= -2.902
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5342
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.4365 -0.7172 -0.0650
0.9406 0.9077 0.2839
-0.2730 -1.7287 -1.1982
Paramagnetic contribution to J (Hz):
1.3772 0.6945 0.0768
-0.9292 -0.7742 -0.3106
0.2728 1.7089 1.1314
Fermi-contact contribution to J (Hz):
0.0854 0.0000 0.0000
0.0000 0.0854 0.0000
0.0000 0.0000 0.0854
Spin-dipolar contribution to J (Hz):
0.0090 0.0098 -0.0378
-0.0316 0.0110 0.0134
-0.0096 -0.0076 0.0143
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0035 0.0614 -0.0119
0.0614 -0.0226 -0.0325
-0.0119 -0.0325 0.0261
Total spin-spin coupling tensor J (Hz):
0.0316 0.0485 -0.0380
0.0414 0.2073 -0.0458
-0.0217 -0.0599 0.0588
Diagonalized JT*J matrix:
J[10,20](DSO) -1.458 -1.341 1.072 iso= -0.576
J[10,20](PSO) 1.407 1.284 -0.956 iso= 0.578
J[10,20](FC) 0.085 0.085 0.085 iso= 0.085
J[10,20](SD) -0.004 0.030 0.008 iso= 0.011
J[10,20](SD/FC) -0.018 -0.010 0.028 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,20](Total) 0.012 0.048 0.237 iso= 0.099
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4326
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.2271 -6.2773 -1.9035
0.8038 1.9979 0.9549
0.4754 2.3246 -0.4038
Paramagnetic contribution to J (Hz):
1.3973 5.7761 1.8039
-1.7795 -1.5911 -0.4642
-0.7470 -1.9291 0.1017
Fermi-contact contribution to J (Hz):
10.5546 0.0000 0.0000
0.0000 10.5546 0.0000
0.0000 0.0000 10.5546
Spin-dipolar contribution to J (Hz):
0.0203 -0.4601 -0.1765
0.3476 0.1116 0.0321
0.0741 0.1690 -0.1344
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1432 0.2006 0.0614
0.2006 -0.2306 -0.1274
0.0614 -0.1274 0.0874
Total spin-spin coupling tensor J (Hz):
9.8883 -0.7607 -0.2147
-0.4274 10.8424 0.3955
-0.1360 0.4371 10.2055
Diagonalized JT*J matrix:
J[10,23](DSO) -3.572 -1.117 4.055 iso= -0.211
J[10,23](PSO) 2.397 0.629 -3.118 iso= -0.031
J[10,23](FC) 10.555 10.555 10.555 iso= 10.555
J[10,23](SD) -0.007 -0.174 0.178 iso= -0.001
J[10,23](SD/FC) 0.229 0.130 -0.359 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,23](Total) 9.603 10.022 11.311 iso= 10.312
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7656
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.5482 0.6533 -0.1944
-0.6411 -3.1648 -2.2487
3.9345 -12.3664 3.4868
Paramagnetic contribution to J (Hz):
4.3387 -1.0976 0.3080
0.1155 3.4450 1.0064
-3.5715 10.4977 -1.7042
Fermi-contact contribution to J (Hz):
-19.5020 0.0000 0.0000
0.0000 -19.5020 0.0000
0.0000 0.0000 -19.5020
Spin-dipolar contribution to J (Hz):
-0.1058 -0.3453 -0.3173
-0.4383 0.6703 0.4304
0.0303 -0.3617 0.7408
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
2.9778 2.3240 0.9383
2.3240 -1.3197 -0.2394
0.9383 -0.2394 -1.6579
Total spin-spin coupling tensor J (Hz):
-17.8395 1.5343 0.7346
1.3601 -19.8713 -1.0514
1.3316 -2.4697 -18.6363
Diagonalized JT*J matrix:
J[11,12](DSO) -5.087 8.122 -8.261 iso= -1.742
J[11,12](PSO) 3.782 -5.385 7.683 iso= 2.026
J[11,12](FC) -19.502 -19.502 -19.502 iso= -19.502
J[11,12](SD) -0.265 0.683 0.888 iso= 0.435
J[11,12](SD/FC) 4.012 -1.307 -2.704 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,12](Total) -17.061 -17.390 -21.897 iso= -18.782
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4407
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.2855 2.3571 0.0184
-0.4286 1.6742 -0.0241
0.0249 6.7085 0.1899
Paramagnetic contribution to J (Hz):
0.9147 -2.0533 0.1760
0.6533 -1.2205 0.5431
0.1777 -6.0993 -0.2420
Fermi-contact contribution to J (Hz):
5.4313 0.0000 0.0000
0.0000 5.4313 0.0000
0.0000 0.0000 5.4313
Spin-dipolar contribution to J (Hz):
0.0421 -0.0182 0.1320
0.0776 0.1947 -0.0279
0.0154 0.0330 0.1610
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2440 -0.0619 -0.0934
-0.0619 0.1700 0.3626
-0.0934 0.3626 0.0741
Total spin-spin coupling tensor J (Hz):
4.8585 0.2238 0.2330
0.2404 6.2496 0.8538
0.1246 1.0049 5.6142
Diagonalized JT*J matrix:
J[11,13](DSO) -1.317 -2.547 4.442 iso= 0.193
J[11,13](PSO) 0.876 2.134 -3.558 iso= -0.183
J[11,13](FC) 5.431 5.431 5.431 iso= 5.431
J[11,13](SD) 0.021 0.176 0.201 iso= 0.133
J[11,13](SD/FC) -0.195 -0.243 0.438 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,13](Total) 4.817 4.951 6.955 iso= 5.574
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5970
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.9917 6.6673 -0.6913
0.0624 1.1292 -0.7475
-0.4636 -1.1087 -1.7004
Paramagnetic contribution to J (Hz):
0.9724 -6.0710 0.6959
0.4816 -0.7571 0.7255
0.4348 1.1012 1.2879
Fermi-contact contribution to J (Hz):
1.4533 0.0000 0.0000
0.0000 1.4533 0.0000
0.0000 0.0000 1.4533
Spin-dipolar contribution to J (Hz):
0.0879 0.0466 -0.0389
-0.0340 0.0895 0.0594
0.0633 -0.0172 -0.0538
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0799 0.0835 -0.1938
0.0835 -0.0440 -0.2743
-0.1938 -0.2743 0.1239
Total spin-spin coupling tensor J (Hz):
1.4420 0.7264 -0.2281
0.5935 1.8709 -0.2369
-0.1593 -0.2990 1.1108
Diagonalized JT*J matrix:
J[11,14](DSO) -3.458 -1.899 3.794 iso= -0.521
J[11,14](PSO) 3.032 1.547 -3.076 iso= 0.501
J[11,14](FC) 1.453 1.453 1.453 iso= 1.453
J[11,14](SD) 0.083 -0.034 0.075 iso= 0.041
J[11,14](SD/FC) -0.146 -0.040 0.186 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,14](Total) 0.963 1.028 2.432 iso= 1.475
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7928
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.8006 -0.2092 0.0384
-0.8847 0.7951 -0.8106
0.4335 -3.0593 -2.0801
Paramagnetic contribution to J (Hz):
2.6450 0.1778 -0.0395
0.8476 -0.4983 0.6733
-0.4344 2.9440 1.9583
Fermi-contact contribution to J (Hz):
-0.1581 0.0000 0.0000
0.0000 -0.1581 0.0000
0.0000 0.0000 -0.1581
Spin-dipolar contribution to J (Hz):
0.0122 0.0178 -0.0074
-0.0253 -0.0304 0.0103
-0.0019 0.0134 0.0049
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.2133 -0.0287 -0.0749
-0.0287 -0.1996 0.1107
-0.0749 0.1107 -0.0137
Total spin-spin coupling tensor J (Hz):
-0.0882 -0.0424 -0.0834
-0.0911 -0.0913 -0.0163
-0.0777 0.0088 -0.2886
Diagonalized JT*J matrix:
J[11,15](DSO) -1.088 -0.717 -2.281 iso= -1.362
J[11,15](PSO) 1.157 0.811 2.138 iso= 1.368
J[11,15](FC) -0.158 -0.158 -0.158 iso= -0.158
J[11,15](SD) -0.001 -0.016 0.004 iso= -0.004
J[11,15](SD/FC) 0.077 -0.055 -0.022 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,15](Total) -0.013 -0.135 -0.319 iso= -0.156
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9419
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.5021 0.9615 0.0324
-0.2765 0.4427 -0.0795
-0.0016 1.8419 -1.1523
Paramagnetic contribution to J (Hz):
1.4503 -0.9212 -0.0221
0.3102 -0.3349 0.1526
0.0085 -1.7916 1.1182
Fermi-contact contribution to J (Hz):
0.0136 0.0000 0.0000
0.0000 0.0136 0.0000
0.0000 0.0000 0.0136
Spin-dipolar contribution to J (Hz):
0.0090 0.0081 0.0025
-0.0018 0.0107 -0.0043
0.0005 0.0069 0.0094
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0075 -0.0524 -0.0401
-0.0524 -0.0175 -0.0100
-0.0401 -0.0100 0.0101
Total spin-spin coupling tensor J (Hz):
-0.0218 -0.0041 -0.0273
-0.0205 0.1147 0.0588
-0.0327 0.0472 -0.0011
Diagonalized JT*J matrix:
J[11,16](DSO) -1.289 -1.526 0.604 iso= -0.737
J[11,16](PSO) 1.255 1.475 -0.496 iso= 0.745
J[11,16](FC) 0.014 0.014 0.014 iso= 0.014
J[11,16](SD) 0.009 0.010 0.010 iso= 0.010
J[11,16](SD/FC) 0.011 -0.018 0.007 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,16](Total) 0.001 -0.047 0.138 iso= 0.031
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3248
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.5969 -0.8275 0.0492
-0.8372 0.3244 -0.0788
-1.0411 2.6757 -1.2568
Paramagnetic contribution to J (Hz):
1.5246 0.7547 -0.0795
0.7484 -0.2298 0.1802
1.0098 -2.5940 1.1982
Fermi-contact contribution to J (Hz):
3.3238 0.0000 0.0000
0.0000 3.3238 0.0000
0.0000 0.0000 3.3238
Spin-dipolar contribution to J (Hz):
-0.0250 0.0056 0.0081
-0.0014 -0.0161 -0.0205
-0.0069 0.0010 0.0020
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0547 0.0524 -0.0168
0.0524 -0.0036 -0.0703
-0.0168 -0.0703 0.0582
Total spin-spin coupling tensor J (Hz):
3.1719 -0.0148 -0.0390
-0.0378 3.3988 0.0106
-0.0550 0.0125 3.3254
Diagonalized JT*J matrix:
J[11,19](DSO) -1.892 -1.686 1.049 iso= -0.843
J[11,19](PSO) 1.797 1.596 -0.900 iso= 0.831
J[11,19](FC) 3.324 3.324 3.324 iso= 3.324
J[11,19](SD) -0.023 0.004 -0.020 iso= -0.013
J[11,19](SD/FC) -0.049 0.096 -0.047 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,19](Total) 3.157 3.334 3.406 iso= 3.299
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1988
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.1594 -3.1197 0.0700
-0.7623 -1.8250 -0.1876
-0.6157 0.7015 -2.5434
Paramagnetic contribution to J (Hz):
0.2494 2.9644 -0.1257
0.6319 1.7990 0.2247
0.6074 -0.6682 2.4528
Fermi-contact contribution to J (Hz):
-1.7648 0.0000 0.0000
0.0000 -1.7648 0.0000
0.0000 0.0000 -1.7648
Spin-dipolar contribution to J (Hz):
0.0441 0.0219 0.0151
-0.0016 -0.0025 0.0140
0.0099 0.0167 -0.0076
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.5282 0.1368 0.1442
0.1368 0.4837 0.1186
0.1442 0.1186 0.0446
Total spin-spin coupling tensor J (Hz):
-2.1589 0.0034 0.1036
0.0048 -1.3095 0.1698
0.1459 0.1686 -1.8185
Diagonalized JT*J matrix:
J[11,23](DSO) -1.907 -2.144 -0.477 iso= -1.509
J[11,23](PSO) 1.883 2.068 0.550 iso= 1.500
J[11,23](FC) -1.765 -1.765 -1.765 iso= -1.765
J[11,23](SD) 0.007 -0.004 0.031 iso= 0.011
J[11,23](SD/FC) 0.525 0.017 -0.542 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,23](Total) -1.257 -1.828 -2.203 iso= -1.762
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0891
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-4.6771 0.6699 2.1618
-0.2165 -4.7431 1.0694
0.6333 2.3318 2.1433
Paramagnetic contribution to J (Hz):
4.4178 -0.5586 -1.9341
0.3168 4.5595 -0.7204
-0.3563 -1.9939 -1.7351
Fermi-contact contribution to J (Hz):
12.3404 0.0000 0.0000
0.0000 12.3404 0.0000
0.0000 0.0000 12.3404
Spin-dipolar contribution to J (Hz):
0.0296 -0.0134 -0.0432
-0.0356 0.0123 -0.0256
-0.0109 -0.0401 -0.0232
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1146 -0.3655 -0.3424
-0.3655 -0.3018 -0.4271
-0.3424 -0.4271 0.4165
Total spin-spin coupling tensor J (Hz):
11.9961 -0.2677 -0.1579
-0.3008 11.8673 -0.1037
-0.0763 -0.1293 13.1419
Diagonalized JT*J matrix:
J[12,13](DSO) -3.952 -4.922 1.597 iso= -2.426
J[12,13](PSO) 3.939 4.588 -1.285 iso= 2.414
J[12,13](FC) 12.340 12.340 12.340 iso= 12.340
J[12,13](SD) -0.014 0.047 -0.014 iso= 0.006
J[12,13](SD/FC) -0.690 0.169 0.521 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,13](Total) 11.623 12.223 13.160 iso= 12.335
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4492
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.1071 3.0450 6.3235
0.3322 -0.5725 2.0506
0.0139 -0.1393 -0.0550
Paramagnetic contribution to J (Hz):
-0.8759 -2.5433 -5.8189
0.0763 0.4521 -1.6753
0.4081 0.4794 -0.0157
Fermi-contact contribution to J (Hz):
5.9130 0.0000 0.0000
0.0000 5.9130 0.0000
0.0000 0.0000 5.9130
Spin-dipolar contribution to J (Hz):
0.1616 0.0261 0.0275
0.1198 0.0746 0.0243
-0.0735 0.1102 0.1661
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1725 0.0807 0.3638
0.0807 -0.1964 0.0300
0.3638 0.0300 0.0241
Total spin-spin coupling tensor J (Hz):
6.4782 0.6084 0.8958
0.6090 5.6709 0.4296
0.7123 0.4803 6.0324
Diagonalized JT*J matrix:
J[12,14](DSO) -1.345 -2.632 4.457 iso= 0.160
J[12,14](PSO) 0.913 2.223 -3.576 iso= -0.147
J[12,14](FC) 5.913 5.913 5.913 iso= 5.913
J[12,14](SD) 0.015 0.185 0.203 iso= 0.134
J[12,14](SD/FC) -0.155 -0.268 0.423 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,14](Total) 5.340 5.421 7.420 iso= 6.060
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6936
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.0647 -0.2740 -0.0295
-0.5370 3.5569 3.3331
0.1679 -2.6348 -0.1953
Paramagnetic contribution to J (Hz):
-1.3800 0.2561 0.0197
0.4932 -2.9799 -3.1594
-0.1786 2.7058 -0.0991
Fermi-contact contribution to J (Hz):
-0.3320 0.0000 0.0000
0.0000 -0.3320 0.0000
0.0000 0.0000 -0.3320
Spin-dipolar contribution to J (Hz):
-0.0113 -0.0016 -0.0117
-0.0094 0.0644 -0.0508
-0.0124 0.0582 0.0389
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1440 -0.0859 -0.0002
-0.0859 0.4800 0.1360
-0.0002 0.1360 -0.3361
Total spin-spin coupling tensor J (Hz):
-0.8027 -0.1054 -0.0218
-0.1391 0.7895 0.2589
-0.0233 0.2652 -0.9235
Diagonalized JT*J matrix:
J[12,15](DSO) 1.365 3.253 -0.191 iso= 1.475
J[12,15](PSO) -1.476 -2.864 -0.119 iso= -1.486
J[12,15](FC) -0.332 -0.332 -0.332 iso= -0.332
J[12,15](SD) 0.002 0.052 0.038 iso= 0.031
J[12,15](SD/FC) -0.054 0.411 -0.357 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,15](Total) -0.495 0.519 -0.961 iso= -0.312
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8826
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.9040 0.6898 0.8175
-0.0745 -1.0373 1.4834
0.1965 1.5441 -0.1831
Paramagnetic contribution to J (Hz):
1.8438 -0.6502 -0.7913
0.1134 1.0895 -1.4131
-0.1567 -1.4339 0.1925
Fermi-contact contribution to J (Hz):
0.0478 0.0000 0.0000
0.0000 0.0478 0.0000
0.0000 0.0000 0.0478
Spin-dipolar contribution to J (Hz):
0.0066 0.0019 -0.0001
-0.0026 0.0013 -0.0096
0.0080 0.0096 0.0039
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0216 -0.0446 0.0005
-0.0446 -0.1286 -0.0113
0.0005 -0.0113 0.1070
Total spin-spin coupling tensor J (Hz):
0.0159 -0.0031 0.0266
-0.0082 -0.0273 0.0494
0.0482 0.1085 0.1680
Diagonalized JT*J matrix:
J[12,16](DSO) -1.994 -2.168 1.037 iso= -1.041
J[12,16](PSO) 1.921 2.129 -0.924 iso= 1.042
J[12,16](FC) 0.048 0.048 0.048 iso= 0.048
J[12,16](SD) 0.006 0.001 0.005 iso= 0.004
J[12,16](SD/FC) 0.034 -0.059 0.025 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,16](Total) 0.014 -0.048 0.191 iso= 0.052
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8644
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.1736 0.2994 0.4304
-0.0481 0.9200 1.2289
-0.1901 -1.1175 -0.5063
Paramagnetic contribution to J (Hz):
0.1299 -0.2578 -0.4276
0.0853 -0.8297 -1.2377
0.1929 1.1172 0.4354
Fermi-contact contribution to J (Hz):
0.0187 0.0000 0.0000
0.0000 0.0187 0.0000
0.0000 0.0000 0.0187
Spin-dipolar contribution to J (Hz):
0.0021 0.0042 -0.0002
0.0016 0.0039 0.0105
-0.0065 -0.0078 0.0130
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0269 -0.0027 0.0117
-0.0027 0.0397 0.0176
0.0117 0.0176 -0.0128
Total spin-spin coupling tensor J (Hz):
-0.0499 0.0432 0.0144
0.0361 0.1526 0.0194
0.0080 0.0094 -0.0520
Diagonalized JT*J matrix:
J[12,17](DSO) -0.268 -0.420 0.927 iso= 0.080
J[12,17](PSO) 0.207 0.361 -0.832 iso= -0.088
J[12,17](FC) 0.019 0.019 0.019 iso= 0.019
J[12,17](SD) 0.005 0.009 0.005 iso= 0.006
J[12,17](SD/FC) -0.010 -0.032 0.041 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,17](Total) -0.047 -0.063 0.160 iso= 0.017
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4063
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.5848 -0.3977 -0.6755
-0.5396 -1.8537 1.6657
-0.9439 1.8859 0.2419
Paramagnetic contribution to J (Hz):
2.4993 0.3283 0.6186
0.4791 1.8807 -1.5374
0.8753 -1.7458 -0.2082
Fermi-contact contribution to J (Hz):
5.8576 0.0000 0.0000
0.0000 5.8576 0.0000
0.0000 0.0000 5.8576
Spin-dipolar contribution to J (Hz):
-0.0212 -0.0033 0.0120
-0.0120 -0.0088 -0.0155
0.0078 -0.0204 -0.0085
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0125 -0.0192 0.0657
-0.0192 -0.0373 -0.1522
0.0657 -0.1522 0.0248
Total spin-spin coupling tensor J (Hz):
5.7635 -0.0919 0.0208
-0.0917 5.8385 -0.0394
0.0049 -0.0324 5.9076
Diagonalized JT*J matrix:
J[12,19](DSO) -2.750 1.078 -2.525 iso= -1.399
J[12,19](PSO) 2.643 -0.892 2.421 iso= 1.391
J[12,19](FC) 5.858 5.858 5.858 iso= 5.858
J[12,19](SD) -0.024 -0.027 0.013 iso= -0.013
J[12,19](SD/FC) -0.024 -0.150 0.174 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,19](Total) 5.701 5.867 5.941 iso= 5.837
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5163
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.2044 -0.8904 -0.9592
-0.6337 0.6350 1.3689
0.6136 -1.0877 -0.6797
Paramagnetic contribution to J (Hz):
-0.2221 0.8025 0.9486
0.5453 -0.5685 -1.3542
-0.6283 1.1025 0.6044
Fermi-contact contribution to J (Hz):
-0.1156 0.0000 0.0000
0.0000 -0.1156 0.0000
0.0000 0.0000 -0.1156
Spin-dipolar contribution to J (Hz):
-0.0035 -0.0029 0.0003
-0.0067 0.0024 0.0054
0.0029 0.0014 0.0068
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0801 -0.0208 -0.0349
-0.0208 -0.0567 0.0874
-0.0349 0.0874 -0.0233
Total spin-spin coupling tensor J (Hz):
-0.0567 -0.1116 -0.0451
-0.1159 -0.1034 0.1075
-0.0467 0.1035 -0.2075
Diagonalized JT*J matrix:
J[12,20](DSO) 1.095 -0.490 -0.445 iso= 0.053
J[12,20](PSO) -0.993 0.415 0.393 iso= -0.062
J[12,20](FC) -0.116 -0.116 -0.116 iso= -0.116
J[12,20](SD) 0.005 -0.001 0.001 iso= 0.002
J[12,20](SD/FC) 0.083 0.026 -0.109 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,20](Total) 0.074 -0.166 -0.276 iso= -0.123
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0994
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.3740 -1.4288 -3.0607
-0.4902 -2.6444 0.7232
-0.7296 0.3423 -1.4332
Paramagnetic contribution to J (Hz):
0.4291 1.3037 2.9411
0.4429 2.5785 -0.6814
0.6477 -0.2678 1.3867
Fermi-contact contribution to J (Hz):
-3.2801 0.0000 0.0000
0.0000 -3.2801 0.0000
0.0000 0.0000 -3.2801
Spin-dipolar contribution to J (Hz):
0.0318 -0.0064 -0.0287
0.0251 0.0524 0.0171
-0.0209 -0.0141 -0.0049
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.7792 0.1486 0.2487
0.1486 0.8965 0.3104
0.2487 0.3104 -0.1171
Total spin-spin coupling tensor J (Hz):
-3.9725 0.0171 0.1004
0.1264 -2.3972 0.3692
0.1458 0.3709 -3.4486
Diagonalized JT*J matrix:
J[12,23](DSO) -2.373 -2.430 0.351 iso= -1.484
J[12,23](PSO) 2.331 2.324 -0.261 iso= 1.465
J[12,23](FC) -3.280 -3.280 -3.280 iso= -3.280
J[12,23](SD) 0.048 -0.010 0.041 iso= 0.026
J[12,23](SD/FC) 1.000 -0.149 -0.851 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,23](Total) -2.274 -3.545 -4.000 iso= -3.273
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7809
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.3527 1.8341 -12.7310
0.1475 -5.4807 -0.3311
-1.9158 -1.2895 4.0444
Paramagnetic contribution to J (Hz):
3.7648 -1.6939 10.8562
-0.0931 4.1754 0.0048
0.8041 0.9446 -2.2537
Fermi-contact contribution to J (Hz):
-13.3835 0.0000 0.0000
0.0000 -13.3835 0.0000
0.0000 0.0000 -13.3835
Spin-dipolar contribution to J (Hz):
0.8127 -0.0203 -0.3841
-0.1344 -0.2538 -0.1222
0.5657 -0.1628 0.7041
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-2.4530 0.5409 -0.6511
0.5409 4.0564 0.8655
-0.6511 0.8655 -1.6023
Total spin-spin coupling tensor J (Hz):
-14.6116 0.6609 -2.9099
0.4609 -10.8861 0.4170
-1.1970 0.3577 -12.4909
Diagonalized JT*J matrix:
J[13,14](DSO) -5.514 8.630 -7.905 iso= -1.596
J[13,14](PSO) 4.170 -5.859 7.376 iso= 1.896
J[13,14](FC) -13.383 -13.383 -13.383 iso= -13.383
J[13,14](SD) -0.278 0.660 0.881 iso= 0.421
J[13,14](SD/FC) 4.215 -1.296 -2.918 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,14](Total) -10.791 -11.248 -15.949 iso= -12.663
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0801
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-4.4129 -0.6852 1.4430
-0.9728 -3.7644 -3.1682
2.0434 -3.5046 1.1898
Paramagnetic contribution to J (Hz):
4.1756 0.5106 -1.2289
0.7917 3.7776 2.7388
-1.8310 3.0329 -0.9816
Fermi-contact contribution to J (Hz):
12.8480 0.0000 0.0000
0.0000 12.8480 0.0000
0.0000 0.0000 12.8480
Spin-dipolar contribution to J (Hz):
0.0398 0.0231 -0.0163
0.0412 0.0131 0.0432
-0.0140 0.0478 0.0282
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1062 0.4807 -0.1382
0.4807 -0.7354 0.2423
-0.1382 0.2423 0.6287
Total spin-spin coupling tensor J (Hz):
12.7568 0.3292 0.0596
0.3407 12.1389 -0.1439
0.0603 -0.1815 13.7132
Diagonalized JT*J matrix:
J[13,15](DSO) -3.962 -4.909 1.883 iso= -2.329
J[13,15](PSO) 3.967 4.581 -1.577 iso= 2.324
J[13,15](FC) 12.848 12.848 12.848 iso= 12.848
J[13,15](SD) 0.004 0.059 0.018 iso= 0.027
J[13,15](SD/FC) -0.882 0.323 0.559 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,15](Total) 11.975 12.903 13.731 iso= 12.870
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6680
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.9370 1.2428 -0.8151
-0.4543 3.4115 -2.4636
-0.1656 3.1364 -0.1179
Paramagnetic contribution to J (Hz):
-1.2323 -1.1004 0.8144
0.5796 -2.7972 2.5518
0.1745 -3.0091 -0.2003
Fermi-contact contribution to J (Hz):
-0.2517 0.0000 0.0000
0.0000 -0.2517 0.0000
0.0000 0.0000 -0.2517
Spin-dipolar contribution to J (Hz):
-0.0164 -0.0268 0.0113
0.0580 0.0943 0.0738
-0.0048 -0.0719 0.0522
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0428 0.0918 -0.0702
0.0918 0.3378 0.0982
-0.0702 0.0982 -0.2949
Total spin-spin coupling tensor J (Hz):
-0.6062 0.2074 -0.0596
0.2751 0.7947 0.2602
-0.0661 0.1536 -0.8127
Diagonalized JT*J matrix:
J[13,16](DSO) 1.110 1.998 1.122 iso= 1.410
J[13,16](PSO) -1.416 -1.768 -1.046 iso= -1.410
J[13,16](FC) -0.252 -0.252 -0.252 iso= -0.252
J[13,16](SD) -0.011 0.079 0.062 iso= 0.043
J[13,16](SD/FC) -0.036 0.049 -0.014 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,16](Total) -0.604 0.106 -0.127 iso= -0.208
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5955
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.1033 0.2489 -0.3653
-0.3905 -0.7430 -1.6856
0.0861 -1.7970 -0.3025
Paramagnetic contribution to J (Hz):
2.0224 -0.2262 0.3483
0.4101 0.8174 1.5748
-0.0961 1.6974 0.3119
Fermi-contact contribution to J (Hz):
0.0900 0.0000 0.0000
0.0000 0.0900 0.0000
0.0000 0.0000 0.0900
Spin-dipolar contribution to J (Hz):
0.0011 0.0121 0.0085
-0.0217 -0.0363 -0.0206
0.0123 0.0311 0.0044
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0224 -0.0802 0.0013
-0.0802 -0.1482 -0.0287
0.0013 -0.0287 0.1258
Total spin-spin coupling tensor J (Hz):
0.0325 -0.0454 -0.0073
-0.0824 -0.0201 -0.1600
0.0036 -0.0973 0.2296
Diagonalized JT*J matrix:
J[13,17](DSO) -1.954 -1.587 0.391 iso= -1.050
J[13,17](PSO) 1.884 1.605 -0.338 iso= 1.051
J[13,17](FC) 0.090 0.090 0.090 iso= 0.090
J[13,17](SD) -0.010 -0.024 0.003 iso= -0.010
J[13,17](SD/FC) 0.035 -0.162 0.127 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,17](Total) 0.046 -0.078 0.274 iso= 0.081
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7571
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.3999 1.1623 -0.7813
-0.0978 0.4493 -1.5883
0.0714 0.1512 -1.2827
Paramagnetic contribution to J (Hz):
1.3449 -1.1164 0.7611
0.1564 -0.3401 1.5480
-0.0765 -0.1804 1.2410
Fermi-contact contribution to J (Hz):
0.0585 0.0000 0.0000
0.0000 0.0585 0.0000
0.0000 0.0000 0.0585
Spin-dipolar contribution to J (Hz):
-0.0141 -0.0062 -0.0135
0.0005 -0.0240 0.0436
-0.0070 0.0044 -0.0226
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0275 0.0056 -0.0142
0.0056 -0.0244 0.0088
-0.0142 0.0088 -0.0032
Total spin-spin coupling tensor J (Hz):
0.0168 0.0452 -0.0479
0.0646 0.1193 0.0121
-0.0264 -0.0160 -0.0091
Diagonalized JT*J matrix:
J[13,18](DSO) -1.427 -1.311 0.505 iso= -0.744
J[13,18](PSO) 1.365 1.269 -0.388 iso= 0.749
J[13,18](FC) 0.058 0.058 0.058 iso= 0.058
J[13,18](SD) -0.006 -0.029 -0.025 iso= -0.020
J[13,18](SD/FC) 0.017 -0.009 -0.008 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,18](Total) 0.006 -0.022 0.143 iso= 0.042
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6757
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.4640 -1.3627 1.7957
-1.4596 2.3471 -1.5606
-2.8774 2.4243 -0.0300
Paramagnetic contribution to J (Hz):
-2.2508 0.9206 -1.8597
1.0065 -2.2781 1.6135
2.7297 -2.3028 -0.2594
Fermi-contact contribution to J (Hz):
-0.3059 0.0000 0.0000
0.0000 -0.3059 0.0000
0.0000 0.0000 -0.3059
Spin-dipolar contribution to J (Hz):
0.0363 -0.0373 -0.0471
-0.0493 0.0282 0.0545
0.0474 -0.0299 0.0353
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1848 -0.3248 -0.0925
-0.3248 0.1875 0.0788
-0.0925 0.0788 -0.3720
Total spin-spin coupling tensor J (Hz):
0.1284 -0.8043 -0.2035
-0.8271 -0.0212 0.1862
-0.1927 0.1703 -0.9320
Diagonalized JT*J matrix:
J[13,19](DSO) 1.025 3.773 -0.017 iso= 1.594
J[13,19](PSO) -1.335 -3.183 -0.270 iso= -1.596
J[13,19](FC) -0.306 -0.306 -0.306 iso= -0.306
J[13,19](SD) -0.011 0.075 0.035 iso= 0.033
J[13,19](SD/FC) -0.128 0.498 -0.370 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,19](Total) -0.755 0.857 -0.927 iso= -0.275
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7779
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.0778 -0.9745 1.3478
-0.8591 -1.4418 -1.1635
1.3345 -1.2358 -0.7977
Paramagnetic contribution to J (Hz):
1.1016 0.8812 -1.2873
0.7649 1.4505 1.1125
-1.2608 1.1684 0.7740
Fermi-contact contribution to J (Hz):
0.1720 0.0000 0.0000
0.0000 0.1720 0.0000
0.0000 0.0000 0.1720
Spin-dipolar contribution to J (Hz):
0.0025 0.0015 -0.0093
-0.0008 0.0065 0.0011
0.0043 -0.0058 0.0086
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0713 0.1219 0.0373
0.1219 -0.0049 -0.0285
0.0373 -0.0285 0.0763
Total spin-spin coupling tensor J (Hz):
0.1270 0.0301 0.0884
0.0269 0.1823 -0.0784
0.1154 -0.1016 0.2332
Diagonalized JT*J matrix:
J[13,20](DSO) -2.200 -2.192 1.074 iso= -1.106
J[13,20](PSO) 2.175 2.115 -0.963 iso= 1.109
J[13,20](FC) 0.172 0.172 0.172 iso= 0.172
J[13,20](SD) 0.006 0.004 0.007 iso= 0.006
J[13,20](SD/FC) -0.124 0.088 0.036 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,20](Total) 0.030 0.188 0.325 iso= 0.181
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0805
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.2660 -0.7750 2.3800
0.0019 -2.3313 -0.1363
-0.3913 -0.0242 -2.0138
Paramagnetic contribution to J (Hz):
-1.1242 0.7481 -2.3274
-0.0375 2.1935 0.1288
0.3955 0.0123 1.9053
Fermi-contact contribution to J (Hz):
0.1276 0.0000 0.0000
0.0000 0.1276 0.0000
0.0000 0.0000 0.1276
Spin-dipolar contribution to J (Hz):
-0.0349 -0.0423 -0.0038
0.0328 -0.0169 -0.0054
0.0025 -0.0236 -0.0047
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1180 0.0494 -0.0270
0.0494 0.0609 0.0199
-0.0270 0.0199 0.0569
Total spin-spin coupling tensor J (Hz):
0.1165 -0.0198 0.0217
0.0466 0.0339 0.0069
-0.0204 -0.0156 0.0713
Diagonalized JT*J matrix:
J[13,23](DSO) -2.349 -2.226 1.496 iso= -1.026
J[13,23](PSO) 2.208 2.116 -1.349 iso= 0.992
J[13,23](FC) 0.128 0.128 0.128 iso= 0.128
J[13,23](SD) -0.024 0.002 -0.034 iso= -0.019
J[13,23](SD/FC) 0.072 0.054 -0.126 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,23](Total) 0.035 0.072 0.115 iso= 0.074
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5399
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.6298 -1.3668 -0.1185
-3.7765 -0.5754 0.2476
5.3910 -3.0707 -1.0546
Paramagnetic contribution to J (Hz):
-1.4342 0.8660 0.4129
3.2262 0.6318 -0.4891
-5.0646 2.7642 0.8203
Fermi-contact contribution to J (Hz):
2.9215 0.0000 0.0000
0.0000 2.9215 0.0000
0.0000 0.0000 2.9215
Spin-dipolar contribution to J (Hz):
0.0671 -0.0825 -0.0782
-0.0678 0.0721 -0.0864
0.0499 -0.0172 0.0769
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.3013 0.0578 0.2512
0.0578 -0.3038 0.0156
0.2512 0.0156 0.0022
Total spin-spin coupling tensor J (Hz):
3.4855 -0.5254 0.4674
-0.5603 2.7461 -0.3123
0.6274 -0.3082 2.7663
Diagonalized JT*J matrix:
J[14,15](DSO) -2.155 -2.637 4.792 iso= -0.000
J[14,15](PSO) 1.801 2.249 -4.033 iso= 0.006
J[14,15](FC) 2.921 2.921 2.921 iso= 2.921
J[14,15](SD) 0.009 0.077 0.130 iso= 0.072
J[14,15](SD/FC) -0.132 -0.133 0.265 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,15](Total) 2.445 2.478 4.075 iso= 2.999
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0788
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.4025 0.5520 0.2305
-2.4835 0.2194 1.2169
-2.3190 3.0954 0.9170
Paramagnetic contribution to J (Hz):
1.1637 -0.6402 -0.2745
2.3796 0.0310 -0.9297
2.2586 -2.7834 -0.9351
Fermi-contact contribution to J (Hz):
-0.1671 0.0000 0.0000
0.0000 -0.1671 0.0000
0.0000 0.0000 -0.1671
Spin-dipolar contribution to J (Hz):
-0.0103 -0.0221 0.0217
-0.0129 -0.0017 -0.0153
0.0089 0.0523 0.0324
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0369 -0.0083 -0.1056
-0.0083 -0.2563 -0.0110
-0.1056 -0.0110 0.2196
Total spin-spin coupling tensor J (Hz):
-0.3793 -0.1187 -0.1279
-0.1252 -0.1745 0.2609
-0.1572 0.3533 0.0668
Diagonalized JT*J matrix:
J[14,16](DSO) 1.442 0.133 -1.842 iso= -0.089
J[14,16](PSO) -1.397 0.022 1.635 iso= 0.087
J[14,16](FC) -0.167 -0.167 -0.167 iso= -0.167
J[14,16](SD) 0.033 0.009 -0.022 iso= 0.007
J[14,16](SD/FC) 0.227 -0.189 -0.038 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,16](Total) 0.139 -0.191 -0.435 iso= -0.162
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7716
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.6007 -0.0166 0.0933
-1.8196 0.9835 0.2956
1.0312 -2.1539 -0.2232
Paramagnetic contribution to J (Hz):
0.4780 -0.0022 -0.0453
1.7770 -0.7937 -0.4188
-1.0133 2.0404 0.1382
Fermi-contact contribution to J (Hz):
0.1172 0.0000 0.0000
0.0000 0.1172 0.0000
0.0000 0.0000 0.1172
Spin-dipolar contribution to J (Hz):
0.0130 0.0149 -0.0291
0.0017 0.0256 0.0290
-0.0225 -0.0349 -0.0195
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0153 -0.1101 0.0353
-0.1101 -0.0076 -0.0301
0.0353 -0.0301 -0.0080
Total spin-spin coupling tensor J (Hz):
0.0228 -0.1139 0.0541
-0.1510 0.3250 -0.1243
0.0306 -0.1786 0.0047
Diagonalized JT*J matrix:
J[14,17](DSO) -1.010 -0.684 1.853 iso= 0.053
J[14,17](PSO) 0.883 0.577 -1.638 iso= -0.059
J[14,17](FC) 0.117 0.117 0.117 iso= 0.117
J[14,17](SD) 0.027 -0.020 0.012 iso= 0.006
J[14,17](SD/FC) -0.041 -0.045 0.086 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,17](Total) -0.024 -0.054 0.431 iso= 0.117
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2964
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.5666 1.2295 0.1824
-1.4026 1.0145 0.4944
-0.0214 0.4467 -0.9751
Paramagnetic contribution to J (Hz):
1.4873 -1.1800 -0.1584
1.4160 -0.8621 -0.5043
0.0326 -0.4265 0.8942
Fermi-contact contribution to J (Hz):
0.2134 0.0000 0.0000
0.0000 0.2134 0.0000
0.0000 0.0000 0.2134
Spin-dipolar contribution to J (Hz):
-0.0096 -0.0149 -0.0224
-0.0011 0.0208 -0.0231
-0.0100 -0.0254 0.0509
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0145 0.0002 -0.0019
0.0002 -0.0254 0.0846
-0.0019 0.0846 0.0107
Total spin-spin coupling tensor J (Hz):
0.1389 0.0348 -0.0003
0.0125 0.3612 0.0516
-0.0007 0.0794 0.1940
Diagonalized JT*J matrix:
J[14,18](DSO) -1.481 -1.131 1.084 iso= -0.509
J[14,18](PSO) 1.403 1.063 -0.946 iso= 0.506
J[14,18](FC) 0.213 0.213 0.213 iso= 0.213
J[14,18](SD) -0.010 0.064 0.008 iso= 0.021
J[14,18](SD/FC) 0.009 -0.036 0.026 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,18](Total) 0.135 0.173 0.386 iso= 0.231
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8523
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.2929 -0.7304 -0.7732
-1.5806 -2.2757 0.4937
-3.3325 1.3064 -1.0520
Paramagnetic contribution to J (Hz):
0.3921 0.5771 0.5928
1.4386 2.2019 -0.4079
3.1848 -1.2180 1.0011
Fermi-contact contribution to J (Hz):
-0.5504 0.0000 0.0000
0.0000 -0.5504 0.0000
0.0000 0.0000 -0.5504
Spin-dipolar contribution to J (Hz):
0.0034 0.0319 0.0116
0.0025 -0.0014 0.0054
0.0052 0.0058 -0.0056
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0046 0.1309 0.0792
0.1309 0.0751 -0.0829
0.0792 -0.0829 -0.0704
Total spin-spin coupling tensor J (Hz):
-0.4524 0.0095 -0.0896
-0.0085 -0.5505 0.0083
-0.0634 0.0114 -0.6774
Diagonalized JT*J matrix:
J[14,19](DSO) 0.840 -2.285 -2.176 iso= -1.207
J[14,19](PSO) -0.654 2.207 2.042 iso= 1.198
J[14,19](FC) -0.550 -0.550 -0.550 iso= -0.550
J[14,19](SD) -0.003 0.001 -0.002 iso= -0.001
J[14,19](SD/FC) -0.061 0.078 -0.016 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,19](Total) -0.429 -0.550 -0.702 iso= -0.560
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9267
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.2874 -0.7979 -0.2774
-1.3595 -1.2292 0.2027
1.4273 -0.7926 -1.5520
Paramagnetic contribution to J (Hz):
-0.2179 0.7142 0.3131
1.2674 1.2221 -0.2238
-1.4090 0.7837 1.4946
Fermi-contact contribution to J (Hz):
0.0034 0.0000 0.0000
0.0000 0.0034 0.0000
0.0000 0.0000 0.0034
Spin-dipolar contribution to J (Hz):
0.0039 0.0005 -0.0069
-0.0109 0.0076 0.0023
0.0031 0.0020 0.0068
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0228 0.0732 -0.0026
0.0732 -0.0226 0.0208
-0.0026 0.0208 -0.0002
Total spin-spin coupling tensor J (Hz):
0.0996 -0.0101 0.0262
-0.0298 -0.0186 0.0019
0.0188 0.0139 -0.0473
Diagonalized JT*J matrix:
J[14,20](DSO) -1.405 -1.599 0.511 iso= -0.831
J[14,20](PSO) 1.387 1.541 -0.430 iso= 0.833
J[14,20](FC) 0.003 0.003 0.003 iso= 0.003
J[14,20](SD) 0.009 0.005 0.004 iso= 0.006
J[14,20](SD/FC) -0.011 -0.005 0.016 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,20](Total) -0.016 -0.054 0.104 iso= 0.011
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1081
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-4.0793 0.2048 2.8842
0.1857 -4.9107 2.0389
2.2240 1.5593 1.7226
Paramagnetic contribution to J (Hz):
3.9274 -0.0774 -2.6495
-0.0799 4.7050 -1.8231
-1.8989 -1.2347 -1.5552
Fermi-contact contribution to J (Hz):
10.7916 0.0000 0.0000
0.0000 10.7916 0.0000
0.0000 0.0000 10.7916
Spin-dipolar contribution to J (Hz):
-0.0022 -0.0621 -0.0523
-0.0616 -0.0303 -0.0335
-0.0387 -0.0263 -0.0578
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0690 -0.5441 -0.2751
-0.5441 -0.2758 -0.4021
-0.2751 -0.4021 0.3448
Total spin-spin coupling tensor J (Hz):
10.5684 -0.4788 -0.0928
-0.4998 10.2797 -0.2197
0.0113 -0.1039 11.2459
Diagonalized JT*J matrix:
J[15,16](DSO) -3.709 -4.708 1.150 iso= -2.422
J[15,16](PSO) 3.721 4.417 -1.061 iso= 2.359
J[15,16](FC) 10.792 10.792 10.792 iso= 10.792
J[15,16](SD) -0.090 0.050 -0.050 iso= -0.030
J[15,16](SD/FC) -0.816 0.371 0.445 iso= -0.000
--------------- --------------- --------------- ---------------
J[15,16](Total) 9.896 10.922 11.275 iso= 10.698
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4468
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.3525 0.3748 1.4652
1.2562 3.2675 2.5809
-1.9246 -2.4586 0.2465
Paramagnetic contribution to J (Hz):
-2.3855 0.1810 -1.5740
-0.7096 -2.8048 -2.6952
1.8159 2.3455 -0.7730
Fermi-contact contribution to J (Hz):
-0.4945 0.0000 0.0000
0.0000 -0.4945 0.0000
0.0000 0.0000 -0.4945
Spin-dipolar contribution to J (Hz):
0.0343 0.0748 -0.0264
0.0544 0.0928 -0.0777
0.0514 0.0372 0.1074
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0907 0.3735 -0.1451
0.3735 0.4656 -0.0827
-0.1451 -0.0827 -0.5564
Total spin-spin coupling tensor J (Hz):
-0.4026 1.0041 -0.2803
0.9744 0.5268 -0.2746
-0.2024 -0.1586 -1.4700
Diagonalized JT*J matrix:
J[15,17](DSO) 1.907 3.699 0.261 iso= 1.955
J[15,17](PSO) -2.291 -2.917 -0.756 iso= -1.988
J[15,17](FC) -0.494 -0.494 -0.494 iso= -0.494
J[15,17](SD) -0.011 0.133 0.113 iso= 0.078
J[15,17](SD/FC) -0.126 0.660 -0.534 iso= -0.000
--------------- --------------- --------------- ---------------
J[15,17](Total) -1.015 1.080 -1.411 iso= -0.449
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7399
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.3333 1.3362 1.9443
1.5347 -0.8539 2.5362
0.5977 0.7100 -1.9090
Paramagnetic contribution to J (Hz):
1.3022 -1.1815 -1.9070
-1.3765 0.9194 -2.4629
-0.6003 -0.6821 1.6666
Fermi-contact contribution to J (Hz):
-0.0211 0.0000 0.0000
0.0000 -0.0211 0.0000
0.0000 0.0000 -0.0211
Spin-dipolar contribution to J (Hz):
0.0057 0.0129 -0.0509
-0.0143 0.0083 -0.0728
0.0331 0.0471 0.0164
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1191 -0.2867 -0.1167
-0.2867 -0.0647 -0.0659
-0.1167 -0.0659 -0.0545
Total spin-spin coupling tensor J (Hz):
0.0726 -0.1191 -0.1304
-0.1429 -0.0120 -0.0654
-0.0862 0.0092 -0.3017
Diagonalized JT*J matrix:
J[15,18](DSO) -0.752 -2.547 -0.797 iso= -1.365
J[15,18](PSO) 0.883 2.404 0.601 iso= 1.296
J[15,18](FC) -0.021 -0.021 -0.021 iso= -0.021
J[15,18](SD) 0.014 0.008 0.008 iso= 0.010
J[15,18](SD/FC) -0.204 0.335 -0.131 iso= -0.000
--------------- --------------- --------------- ---------------
J[15,18](Total) -0.079 0.178 -0.340 iso= -0.080
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0765
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-4.7441 0.1692 -2.1296
-0.1885 -4.8825 0.5093
-2.1655 -0.3780 3.0729
Paramagnetic contribution to J (Hz):
4.6030 -0.1827 1.7574
0.1716 4.5585 -0.4898
1.8051 0.4051 -2.6155
Fermi-contact contribution to J (Hz):
9.6142 0.0000 0.0000
0.0000 9.6142 0.0000
0.0000 0.0000 9.6142
Spin-dipolar contribution to J (Hz):
0.0293 0.0097 0.0507
-0.0034 0.0618 -0.0162
0.0571 0.0147 0.0179
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.6329 0.0303 0.6761
0.0303 0.2118 -0.0027
0.6761 -0.0027 0.4209
Total spin-spin coupling tensor J (Hz):
8.8694 0.0265 0.3547
0.0100 9.5637 0.0005
0.3727 0.0390 10.5104
Diagonalized JT*J matrix:
J[15,19](DSO) -3.537 -4.879 1.862 iso= -2.185
J[15,19](PSO) 3.570 4.554 -1.579 iso= 2.182
J[15,19](FC) 9.614 9.614 9.614 iso= 9.614
J[15,19](SD) 0.007 0.062 0.040 iso= 0.036
J[15,19](SD/FC) -0.863 0.212 0.650 iso= -0.000
--------------- --------------- --------------- ---------------
J[15,19](Total) 8.792 9.563 10.588 iso= 9.648
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5469
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.6324 -0.7006 -3.0228
-0.9720 1.8541 1.6806
2.4875 -1.0925 0.2454
Paramagnetic contribution to J (Hz):
-3.1106 0.2743 2.9535
0.5412 -1.9802 -1.6275
-2.5082 1.1045 -0.5899
Fermi-contact contribution to J (Hz):
-0.2828 0.0000 0.0000
0.0000 -0.2828 0.0000
0.0000 0.0000 -0.2828
Spin-dipolar contribution to J (Hz):
0.0840 -0.0736 0.0927
-0.0213 0.0002 -0.0454
-0.0801 0.0684 0.0462
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.4451 -0.2049 0.0170
-0.2049 -0.0010 0.0357
0.0170 0.0357 -0.4440
Total spin-spin coupling tensor J (Hz):
0.7680 -0.7048 0.0404
-0.6570 -0.4097 0.0434
-0.0838 0.1161 -1.0252
Diagonalized JT*J matrix:
J[15,20](DSO) 1.546 1.866 2.319 iso= 1.911
J[15,20](PSO) -1.883 -1.799 -1.999 iso= -1.894
J[15,20](FC) -0.283 -0.283 -0.283 iso= -0.283
J[15,20](SD) -0.014 0.062 0.082 iso= 0.043
J[15,20](SD/FC) -0.075 -0.110 0.185 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,20](Total) -0.707 -0.264 0.305 iso= -0.222
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4305
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.6795 -0.0941 -1.1852
-0.5895 -1.6104 1.5146
-1.2119 0.8711 0.4816
Paramagnetic contribution to J (Hz):
1.6592 0.0267 1.0961
0.5197 1.5902 -1.4209
1.1315 -0.7853 -0.4315
Fermi-contact contribution to J (Hz):
0.0205 0.0000 0.0000
0.0000 0.0205 0.0000
0.0000 0.0000 0.0205
Spin-dipolar contribution to J (Hz):
-0.0258 0.0257 -0.0266
-0.0086 -0.0056 -0.0015
0.0282 -0.0311 0.0089
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0655 0.1075 -0.0069
0.1075 -0.0609 0.0158
-0.0069 0.0158 0.1263
Total spin-spin coupling tensor J (Hz):
-0.0911 0.0658 -0.1226
0.0291 -0.0663 0.1080
-0.0591 0.0705 0.2059
Diagonalized JT*J matrix:
J[15,21](DSO) -1.986 -1.146 0.323 iso= -0.936
J[15,21](PSO) 1.897 1.205 -0.284 iso= 0.939
J[15,21](FC) 0.020 0.020 0.020 iso= 0.020
J[15,21](SD) -0.007 -0.025 0.010 iso= -0.007
J[15,21](SD/FC) 0.044 -0.168 0.124 iso= -0.000
--------------- --------------- --------------- ---------------
J[15,21](Total) -0.032 -0.113 0.194 iso= 0.016
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5634
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.4132 -0.6379 -1.4718
-1.2323 -0.3856 1.7437
0.1278 -0.1315 -0.9722
Paramagnetic contribution to J (Hz):
0.4437 0.5251 1.4287
1.1452 0.4040 -1.6900
-0.1602 0.1661 0.9293
Fermi-contact contribution to J (Hz):
0.0001 0.0000 0.0000
0.0000 0.0001 0.0000
0.0000 0.0000 0.0001
Spin-dipolar contribution to J (Hz):
-0.0081 0.0180 0.0467
0.0025 -0.0143 0.0076
-0.0000 -0.0056 -0.0331
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0088 0.0109 -0.0040
0.0109 0.0115 0.0082
-0.0040 0.0082 -0.0028
Total spin-spin coupling tensor J (Hz):
0.0136 -0.0838 -0.0004
-0.0736 0.0157 0.0694
-0.0364 0.0371 -0.0787
Diagonalized JT*J matrix:
J[15,22](DSO) -1.290 0.559 -1.039 iso= -0.590
J[15,22](PSO) 1.221 -0.436 0.992 iso= 0.592
J[15,22](FC) 0.000 0.000 0.000 iso= 0.000
J[15,22](SD) 0.008 -0.022 -0.041 iso= -0.018
J[15,22](SD/FC) 0.009 -0.007 -0.003 iso= -0.000
--------------- --------------- --------------- ---------------
J[15,22](Total) -0.052 0.094 -0.091 iso= -0.016
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8086
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.1932 1.5443 -3.3938
0.5246 -2.3844 -1.0550
-0.5979 -0.4658 -1.1235
Paramagnetic contribution to J (Hz):
-0.0698 -1.4161 3.2621
-0.4632 2.2719 1.0008
0.4794 0.3899 1.0412
Fermi-contact contribution to J (Hz):
-0.4728 0.0000 0.0000
0.0000 -0.4728 0.0000
0.0000 0.0000 -0.4728
Spin-dipolar contribution to J (Hz):
-0.0337 -0.0071 0.0085
-0.0286 -0.0476 -0.0221
0.0279 0.0024 -0.0075
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0655 -0.1203 0.0744
-0.1203 0.1663 0.0693
0.0744 0.0693 -0.1006
Total spin-spin coupling tensor J (Hz):
-0.4487 0.0008 -0.0488
-0.0876 -0.4667 -0.0069
-0.0161 -0.0041 -0.6632
Diagonalized JT*J matrix:
J[15,23](DSO) -1.753 0.175 -1.737 iso= -1.105
J[15,23](PSO) 1.691 -0.066 1.618 iso= 1.081
J[15,23](FC) -0.473 -0.473 -0.473 iso= -0.473
J[15,23](SD) -0.025 -0.060 -0.004 iso= -0.030
J[15,23](SD/FC) 0.148 -0.075 -0.072 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,23](Total) -0.412 -0.498 -0.669 iso= -0.526
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1098
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.4526 -0.4000 -0.1956
-0.6040 -5.0850 -2.3575
0.4312 -1.5981 1.6872
Paramagnetic contribution to J (Hz):
5.0589 0.3930 -0.1748
0.5696 4.8870 1.8794
-0.7275 1.2346 -2.1598
Fermi-contact contribution to J (Hz):
17.8229 0.0000 0.0000
0.0000 17.8229 0.0000
0.0000 0.0000 17.8229
Spin-dipolar contribution to J (Hz):
0.1382 0.2451 0.0630
0.2450 0.3086 -0.0061
0.0436 -0.0146 0.2329
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0170 -0.7262 0.4317
-0.7262 -0.7730 0.5234
0.4317 0.5234 0.7560
Total spin-spin coupling tensor J (Hz):
17.5843 -0.4881 0.1242
-0.5156 17.1605 0.0393
0.1790 0.1453 18.3391
Diagonalized JT*J matrix:
J[16,17](DSO) -5.247 -5.082 1.479 iso= -2.950
J[16,17](PSO) 5.080 4.778 -2.072 iso= 2.595
J[16,17](FC) 17.823 17.823 17.823 iso= 17.823
J[16,17](SD) 0.475 -0.045 0.249 iso= 0.227
J[16,17](SD/FC) -1.320 0.431 0.890 iso= 0.000
--------------- --------------- --------------- ---------------
J[16,17](Total) 16.811 17.905 18.368 iso= 17.695
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4595
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.2941 1.5936 -3.9516
0.2647 0.8394 -5.8192
0.1485 -0.0083 -0.7669
Paramagnetic contribution to J (Hz):
0.8635 -1.3925 3.5391
0.0384 -0.7005 5.2237
-0.8847 -1.0541 0.3054
Fermi-contact contribution to J (Hz):
10.6482 0.0000 0.0000
0.0000 10.6482 0.0000
0.0000 0.0000 10.6482
Spin-dipolar contribution to J (Hz):
-0.0964 0.1909 -0.2710
0.0305 0.0179 -0.4481
0.2324 0.2754 0.0266
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0949 -0.1141 0.1582
-0.1141 -0.1201 0.2561
0.1582 0.2561 0.0253
Total spin-spin coupling tensor J (Hz):
10.2161 0.2779 -0.5254
0.2195 10.6849 -0.7875
-0.3455 -0.5310 10.2386
Diagonalized JT*J matrix:
J[16,18](DSO) -3.513 -1.484 3.776 iso= -0.407
J[16,18](PSO) 2.303 1.003 -2.837 iso= 0.156
J[16,18](FC) 10.648 10.648 10.648 iso= 10.648
J[16,18](SD) -0.029 -0.169 0.146 iso= -0.017
J[16,18](SD/FC) 0.252 0.134 -0.386 iso= 0.000
--------------- --------------- --------------- ---------------
J[16,18](Total) 9.661 10.132 11.346 iso= 10.380
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5573
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.6750 0.7964 2.5629
0.5542 1.6789 0.8140
-3.1673 -1.3926 0.1114
Paramagnetic contribution to J (Hz):
-3.0896 -0.4376 -2.5843
-0.2091 -1.8767 -0.8233
3.0909 1.3482 -0.4513
Fermi-contact contribution to J (Hz):
-0.2778 0.0000 0.0000
0.0000 -0.2778 0.0000
0.0000 0.0000 -0.2778
Spin-dipolar contribution to J (Hz):
0.0890 0.0103 -0.0819
0.0632 -0.0103 -0.0563
0.0962 0.0299 0.0471
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.5137 0.1686 0.0032
0.1686 -0.0621 -0.0447
0.0032 -0.0447 -0.4515
Total spin-spin coupling tensor J (Hz):
0.9103 0.5376 -0.1001
0.5769 -0.5480 -0.1104
0.0229 -0.0592 -1.0222
Diagonalized JT*J matrix:
J[16,19](DSO) 1.486 0.963 3.017 iso= 1.822
J[16,19](PSO) -1.813 -1.004 -2.601 iso= -1.806
J[16,19](FC) -0.278 -0.278 -0.278 iso= -0.278
J[16,19](SD) -0.013 0.061 0.078 iso= 0.042
J[16,19](SD/FC) -0.104 -0.145 0.249 iso= -0.000
--------------- --------------- --------------- ---------------
J[16,19](Total) -0.721 -0.404 0.465 iso= -0.220
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3187
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.7033 0.2500 2.0536
-0.4014 -2.3722 -0.3378
2.0673 0.1278 -0.3005
Paramagnetic contribution to J (Hz):
0.7879 -0.2692 -1.9473
0.4022 2.2588 0.3388
-1.9622 -0.1395 0.3023
Fermi-contact contribution to J (Hz):
0.0373 0.0000 0.0000
0.0000 0.0373 0.0000
0.0000 0.0000 0.0373
Spin-dipolar contribution to J (Hz):
-0.0300 0.0082 -0.0225
-0.0086 -0.0343 -0.0020
-0.0214 0.0033 -0.0167
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2020 0.0140 -0.0431
0.0140 0.0983 0.0020
-0.0431 0.0020 0.1038
Total spin-spin coupling tensor J (Hz):
-0.1103 0.0030 0.0407
0.0062 -0.0122 0.0010
0.0406 -0.0065 0.1261
Diagonalized JT*J matrix:
J[16,20](DSO) -2.373 -1.390 0.387 iso= -1.125
J[16,20](PSO) 2.259 1.436 -0.347 iso= 1.116
J[16,20](FC) 0.037 0.037 0.037 iso= 0.037
J[16,20](SD) -0.034 -0.022 -0.025 iso= -0.027
J[16,20](SD/FC) 0.099 -0.179 0.080 iso= -0.000
--------------- --------------- --------------- ---------------
J[16,20](Total) -0.012 -0.117 0.133 iso= 0.001
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7540
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.4695 0.0019 1.3933
-0.8951 0.4385 -0.6903
-1.7317 0.2789 -0.1063
Paramagnetic contribution to J (Hz):
-1.2887 -0.1062 -1.4372
0.7808 -0.5212 0.6916
1.6852 -0.2672 -0.0015
Fermi-contact contribution to J (Hz):
0.0892 0.0000 0.0000
0.0000 0.0892 0.0000
0.0000 0.0000 0.0892
Spin-dipolar contribution to J (Hz):
0.0171 -0.0172 0.0099
-0.0143 0.0032 0.0190
0.0160 0.0026 0.0225
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0626 -0.0136 0.0050
-0.0136 -0.0156 -0.0016
0.0050 -0.0016 -0.0470
Total spin-spin coupling tensor J (Hz):
0.3496 -0.1351 -0.0291
-0.1422 -0.0060 0.0187
-0.0256 0.0127 -0.0431
Diagonalized JT*J matrix:
J[16,21](DSO) -0.234 0.397 1.639 iso= 0.601
J[16,21](PSO) 0.112 -0.510 -1.414 iso= -0.604
J[16,21](FC) 0.089 0.089 0.089 iso= 0.089
J[16,21](SD) 0.029 -0.010 0.024 iso= 0.014
J[16,21](SD/FC) -0.038 -0.024 0.062 iso= 0.000
--------------- --------------- --------------- ---------------
J[16,21](Total) -0.042 -0.057 0.399 iso= 0.100
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8709
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.0639 -0.2197 1.2675
-1.4606 -1.0437 -0.8750
0.4000 -0.1487 -1.0598
Paramagnetic contribution to J (Hz):
0.0002 0.1639 -1.2473
1.3917 1.0086 0.8525
-0.3752 0.1351 1.0061
Fermi-contact contribution to J (Hz):
0.0308 0.0000 0.0000
0.0000 0.0308 0.0000
0.0000 0.0000 0.0308
Spin-dipolar contribution to J (Hz):
-0.0057 -0.0043 -0.0186
-0.0020 -0.0094 0.0109
0.0064 -0.0042 0.0011
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0836 0.0359 0.0260
0.0359 0.0255 -0.0156
0.0260 -0.0156 0.0581
Total spin-spin coupling tensor J (Hz):
0.0056 -0.0242 0.0275
-0.0350 0.0117 -0.0272
0.0572 -0.0334 0.0363
Diagonalized JT*J matrix:
J[16,22](DSO) -1.543 -1.424 0.927 iso= -0.680
J[16,22](PSO) 1.487 1.381 -0.854 iso= 0.672
J[16,22](FC) 0.031 0.031 0.031 iso= 0.031
J[16,22](SD) -0.000 -0.005 -0.009 iso= -0.005
J[16,22](SD/FC) 0.017 -0.004 -0.013 iso= 0.000
--------------- --------------- --------------- ---------------
J[16,22](Total) -0.008 -0.021 0.083 iso= 0.018
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8798
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-4.5189 0.4791 7.9266
2.1857 -6.2478 8.8808
2.5976 1.2665 1.0065
Paramagnetic contribution to J (Hz):
4.2197 0.3619 -6.4097
-1.1114 6.1557 -7.6220
-1.8064 -1.0469 0.5924
Fermi-contact contribution to J (Hz):
2.9946 0.0000 0.0000
0.0000 2.9946 0.0000
0.0000 0.0000 2.9946
Spin-dipolar contribution to J (Hz):
0.0899 0.1786 0.6165
0.5510 0.4064 0.6541
-0.5341 -0.9982 0.5353
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
1.7194 -2.4786 -0.5272
-2.4786 -0.2902 0.8657
-0.5272 0.8657 -1.4291
Total spin-spin coupling tensor J (Hz):
4.5047 -1.4589 1.6061
-0.8533 3.0188 2.7785
-0.2702 0.0871 3.6995
Diagonalized JT*J matrix:
J[17,18](DSO) -8.447 -5.636 4.323 iso= -3.253
J[17,18](PSO) 8.470 4.702 -2.204 iso= 3.656
J[17,18](FC) 2.995 2.995 2.995 iso= 2.995
J[17,18](SD) 0.712 -0.120 0.439 iso= 0.344
J[17,18](SD/FC) -2.185 3.161 -0.976 iso= 0.000
--------------- --------------- --------------- ---------------
J[17,18](Total) 1.544 5.102 4.577 iso= 3.741
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4286
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.6380 0.6042 -1.2864
0.0993 -1.6631 -0.7841
-1.3170 -1.4390 0.4563
Paramagnetic contribution to J (Hz):
1.6277 -0.5350 1.2004
-0.0359 1.6306 0.7056
1.2205 1.3536 -0.4058
Fermi-contact contribution to J (Hz):
0.0106 0.0000 0.0000
0.0000 0.0106 0.0000
0.0000 0.0000 0.0106
Spin-dipolar contribution to J (Hz):
-0.0288 0.0114 0.0296
-0.0225 -0.0045 0.0277
-0.0261 0.0066 0.0066
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0806 -0.1024 -0.0164
-0.1024 -0.0528 -0.0146
-0.0164 -0.0146 0.1334
Total spin-spin coupling tensor J (Hz):
-0.1092 -0.0218 -0.0729
-0.0614 -0.0791 -0.0653
-0.1390 -0.0933 0.2011
Diagonalized JT*J matrix:
J[17,19](DSO) -1.987 -2.174 1.316 iso= -0.948
J[17,19](PSO) 1.900 2.100 -1.148 iso= 0.951
J[17,19](FC) 0.011 0.011 0.011 iso= 0.011
J[17,19](SD) -0.005 -0.002 -0.020 iso= -0.009
J[17,19](SD/FC) 0.030 -0.044 0.014 iso= 0.000
--------------- --------------- --------------- ---------------
J[17,19](Total) -0.051 -0.109 0.173 iso= 0.004
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7373
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.5633 0.8238 -1.7476
-0.1055 0.3816 -0.1327
1.4549 0.5652 -0.0703
Paramagnetic contribution to J (Hz):
-1.3638 -0.7328 1.7001
0.1864 -0.4827 0.1245
-1.4986 -0.5626 -0.0385
Fermi-contact contribution to J (Hz):
0.0917 0.0000 0.0000
0.0000 0.0917 0.0000
0.0000 0.0000 0.0917
Spin-dipolar contribution to J (Hz):
0.0204 0.0125 0.0165
0.0166 0.0005 -0.0044
0.0080 -0.0196 0.0225
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0658 0.0081 0.0058
0.0081 -0.0170 0.0018
0.0058 0.0018 -0.0488
Total spin-spin coupling tensor J (Hz):
0.3774 0.1117 -0.0252
0.1056 -0.0259 -0.0108
-0.0298 -0.0152 -0.0435
Diagonalized JT*J matrix:
J[17,20](DSO) -0.201 0.408 1.668 iso= 0.625
J[17,20](PSO) 0.079 -0.522 -1.441 iso= -0.628
J[17,20](FC) 0.092 0.092 0.092 iso= 0.092
J[17,20](SD) 0.029 -0.011 0.025 iso= 0.014
J[17,20](SD/FC) -0.041 -0.023 0.063 iso= 0.000
--------------- --------------- --------------- ---------------
J[17,20](Total) -0.042 -0.056 0.407 iso= 0.103
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9268
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.8054 0.3397 -1.0911
-0.3695 -1.2585 0.3652
-1.1230 -0.2868 0.4551
Paramagnetic contribution to J (Hz):
0.8459 -0.3446 1.0140
0.3657 1.1962 -0.3664
1.0461 0.2945 -0.4286
Fermi-contact contribution to J (Hz):
-0.0037 0.0000 0.0000
0.0000 -0.0037 0.0000
0.0000 0.0000 -0.0037
Spin-dipolar contribution to J (Hz):
0.0107 0.0059 -0.0103
-0.0048 0.0223 -0.0041
-0.0097 0.0050 -0.0051
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0667 0.0039 0.0051
0.0039 0.0238 -0.0002
0.0051 -0.0002 0.0428
Total spin-spin coupling tensor J (Hz):
-0.0191 0.0050 -0.0822
-0.0047 -0.0198 -0.0055
-0.0815 0.0124 0.0606
Diagonalized JT*J matrix:
J[17,21](DSO) -1.254 -1.444 1.089 iso= -0.536
J[17,21](PSO) 1.193 1.411 -0.990 iso= 0.538
J[17,21](FC) -0.004 -0.004 -0.004 iso= -0.004
J[17,21](SD) 0.022 -0.003 0.008 iso= 0.009
J[17,21](SD/FC) 0.023 -0.031 0.008 iso= -0.000
--------------- --------------- --------------- ---------------
J[17,21](Total) -0.020 -0.070 0.111 iso= 0.007
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8455
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.3919 0.2420 -1.3477
-1.0097 -0.6290 0.7884
0.1695 -0.0621 -0.2845
Paramagnetic contribution to J (Hz):
-0.3100 -0.2728 1.2927
0.9774 0.5739 -0.7747
-0.2206 0.0750 0.2582
Fermi-contact contribution to J (Hz):
-0.0163 0.0000 0.0000
0.0000 -0.0163 0.0000
0.0000 0.0000 -0.0163
Spin-dipolar contribution to J (Hz):
0.0087 0.0055 -0.0060
0.0057 0.0059 0.0093
-0.0027 0.0007 0.0112
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0127 -0.0109 0.0010
-0.0109 0.0136 0.0092
0.0010 0.0092 -0.0009
Total spin-spin coupling tensor J (Hz):
0.0615 -0.0361 -0.0600
-0.0375 -0.0519 0.0322
-0.0528 0.0227 -0.0323
Diagonalized JT*J matrix:
J[17,22](DSO) -0.571 -0.821 0.870 iso= -0.174
J[17,22](PSO) 0.522 0.766 -0.765 iso= 0.174
J[17,22](FC) -0.016 -0.016 -0.016 iso= -0.016
J[17,22](SD) 0.013 0.001 0.013 iso= 0.009
J[17,22](SD/FC) 0.001 0.004 -0.004 iso= -0.000
--------------- --------------- --------------- ---------------
J[17,22](Total) -0.052 -0.067 0.097 iso= -0.008
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5617
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.2596 1.2237 0.1414
0.6377 -0.5549 0.1031
-1.6317 -1.6146 -1.0075
Paramagnetic contribution to J (Hz):
0.3059 -1.1381 -0.1756
-0.5307 0.5561 -0.1342
1.5835 1.5655 0.9647
Fermi-contact contribution to J (Hz):
0.0132 0.0000 0.0000
0.0000 0.0132 0.0000
0.0000 0.0000 0.0132
Spin-dipolar contribution to J (Hz):
-0.0106 -0.0032 -0.0003
-0.0187 -0.0118 0.0056
0.0465 -0.0141 -0.0313
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0030 -0.0038 -0.0069
-0.0038 0.0106 -0.0069
-0.0069 -0.0069 -0.0075
Total spin-spin coupling tensor J (Hz):
0.0458 0.0786 -0.0414
0.0844 0.0131 -0.0324
-0.0085 -0.0701 -0.0684
Diagonalized JT*J matrix:
J[18,19](DSO) -1.326 -1.409 0.912 iso= -0.607
J[18,19](PSO) 1.262 1.340 -0.776 iso= 0.609
J[18,19](FC) 0.013 0.013 0.013 iso= 0.013
J[18,19](SD) 0.009 -0.034 -0.029 iso= -0.018
J[18,19](SD/FC) -0.001 -0.003 0.004 iso= -0.000
--------------- --------------- --------------- ---------------
J[18,19](Total) -0.042 -0.092 0.125 iso= -0.003
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8643
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.2087 1.3519 0.4208
0.1048 -1.1936 0.1052
1.3423 0.7524 -1.0522
Paramagnetic contribution to J (Hz):
-0.1343 -1.2931 -0.3943
-0.0583 1.1474 -0.0937
-1.3201 -0.7317 0.9981
Fermi-contact contribution to J (Hz):
0.0361 0.0000 0.0000
0.0000 0.0361 0.0000
0.0000 0.0000 0.0361
Spin-dipolar contribution to J (Hz):
-0.0056 0.0009 0.0067
0.0044 -0.0102 0.0036
-0.0198 -0.0092 0.0009
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0905 -0.0268 0.0272
-0.0268 0.0318 0.0129
0.0272 0.0129 0.0586
Total spin-spin coupling tensor J (Hz):
0.0144 0.0329 0.0604
0.0240 0.0116 0.0280
0.0296 0.0243 0.0416
Diagonalized JT*J matrix:
J[18,20](DSO) -1.499 -0.740 0.202 iso= -0.679
J[18,20](PSO) 1.442 0.761 -0.192 iso= 0.670
J[18,20](FC) 0.036 0.036 0.036 iso= 0.036
J[18,20](SD) -0.004 -0.003 -0.007 iso= -0.005
J[18,20](SD/FC) 0.023 -0.071 0.049 iso= 0.000
--------------- --------------- --------------- ---------------
J[18,20](Total) -0.003 -0.017 0.088 iso= 0.023
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8583
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.4443 0.9089 0.1767
-0.3251 -0.6935 0.0388
-1.4147 -0.6685 -0.3025
Paramagnetic contribution to J (Hz):
-0.3585 -0.8892 -0.2282
0.3434 0.6342 -0.0473
1.3590 0.6597 0.2764
Fermi-contact contribution to J (Hz):
-0.0148 0.0000 0.0000
0.0000 -0.0148 0.0000
0.0000 0.0000 -0.0148
Spin-dipolar contribution to J (Hz):
0.0076 -0.0060 -0.0027
-0.0055 0.0068 -0.0006
-0.0070 -0.0088 0.0112
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0111 0.0127 0.0008
0.0127 0.0116 -0.0091
0.0008 -0.0091 -0.0005
Total spin-spin coupling tensor J (Hz):
0.0674 0.0264 -0.0535
0.0255 -0.0557 -0.0183
-0.0618 -0.0267 -0.0303
Diagonalized JT*J matrix:
J[18,21](DSO) -0.548 -0.830 0.827 iso= -0.184
J[18,21](PSO) 0.497 0.778 -0.723 iso= 0.184
J[18,21](FC) -0.015 -0.015 -0.015 iso= -0.015
J[18,21](SD) 0.013 0.005 0.008 iso= 0.009
J[18,21](SD/FC) 0.003 -0.003 -0.000 iso= -0.000
--------------- --------------- --------------- ---------------
J[18,21](Total) -0.050 -0.066 0.097 iso= -0.006
-----------------------------------------------------------
NUCLEUS A = H 19 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1030
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-4.1860 -0.2609 2.6760
-0.2311 -4.8751 -2.3225
2.0496 -1.7979 1.7281
Paramagnetic contribution to J (Hz):
4.0157 0.1325 -2.4624
0.1261 4.6860 2.0929
-1.7536 1.4468 -1.5367
Fermi-contact contribution to J (Hz):
10.9436 0.0000 0.0000
0.0000 10.9436 0.0000
0.0000 0.0000 10.9436
Spin-dipolar contribution to J (Hz):
0.0123 0.0560 -0.0418
0.0606 -0.0362 0.0366
-0.0343 0.0296 -0.0548
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0036 0.5305 -0.2234
0.5305 -0.3275 0.4062
-0.2234 0.4062 0.3311
Total spin-spin coupling tensor J (Hz):
10.7820 0.4581 -0.0516
0.4860 10.3908 0.2132
0.0383 0.0848 11.4113
Diagonalized JT*J matrix:
J[19,20](DSO) -3.843 -4.688 1.198 iso= -2.444
J[19,20](PSO) 3.839 4.403 -1.077 iso= 2.388
J[19,20](FC) 10.944 10.944 10.944 iso= 10.944
J[19,20](SD) -0.084 0.052 -0.047 iso= -0.026
J[19,20](SD/FC) -0.792 0.369 0.423 iso= -0.000
--------------- --------------- --------------- ---------------
J[19,20](Total) 10.063 11.080 11.441 iso= 10.861
-----------------------------------------------------------
NUCLEUS A = H 19 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4248
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.2166 -0.3199 1.2521
-1.1440 3.4504 -2.7070
-1.7219 2.6375 0.1957
Paramagnetic contribution to J (Hz):
-2.3374 -0.1907 -1.3482
0.6352 -2.8929 2.8270
1.6193 -2.5107 -0.7297
Fermi-contact contribution to J (Hz):
-0.4950 0.0000 0.0000
0.0000 -0.4950 0.0000
0.0000 0.0000 -0.4950
Spin-dipolar contribution to J (Hz):
0.0208 -0.0705 -0.0241
-0.0494 0.1035 0.0812
0.0482 -0.0437 0.1074
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0224 -0.3888 -0.1446
-0.3888 0.5834 0.1149
-0.1446 0.1149 -0.6058
Total spin-spin coupling tensor J (Hz):
-0.5726 -0.9699 -0.2648
-0.9470 0.7495 0.3162
-0.1990 0.1981 -1.5274
Diagonalized JT*J matrix:
J[19,21](DSO) 1.912 3.723 0.228 iso= 1.954
J[19,21](PSO) -2.301 -2.938 -0.721 iso= -1.987
J[19,21](FC) -0.495 -0.495 -0.495 iso= -0.495
J[19,21](SD) -0.014 0.132 0.113 iso= 0.077
J[19,21](SD/FC) -0.164 0.732 -0.568 iso= -0.000
--------------- --------------- --------------- ---------------
J[19,21](Total) -1.062 1.154 -1.443 iso= -0.450
-----------------------------------------------------------
NUCLEUS A = H 19 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7234
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.6307 -1.2834 1.7229
-1.4701 -0.5890 -2.7333
0.5348 -0.7849 -1.9574
Paramagnetic contribution to J (Hz):
1.5754 1.1365 -1.6907
1.3181 0.6854 2.6525
-0.5379 0.7547 1.7142
Fermi-contact contribution to J (Hz):
0.0617 0.0000 0.0000
0.0000 0.0617 0.0000
0.0000 0.0000 0.0617
Spin-dipolar contribution to J (Hz):
0.0066 -0.0118 -0.0449
0.0158 0.0096 0.0808
0.0303 -0.0529 0.0162
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1718 0.2559 -0.1166
0.2559 -0.0948 0.0672
-0.1166 0.0672 -0.0770
Total spin-spin coupling tensor J (Hz):
0.1847 0.0973 -0.1294
0.1197 0.0730 0.0673
-0.0895 -0.0159 -0.2424
Diagonalized JT*J matrix:
J[19,22](DSO) -0.017 -2.583 -1.577 iso= -1.392
J[19,22](PSO) 0.193 2.436 1.347 iso= 1.325
J[19,22](FC) 0.062 0.062 0.062 iso= 0.062
J[19,22](SD) 0.010 0.009 0.013 iso= 0.011
J[19,22](SD/FC) -0.229 0.330 -0.101 iso= -0.000
--------------- --------------- --------------- ---------------
J[19,22](Total) 0.018 0.254 -0.256 iso= 0.005
-----------------------------------------------------------
NUCLEUS A = H 19 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6594
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.2676 3.1810 5.6629
1.0450 -1.5094 2.4191
0.1732 -0.1146 -1.2166
Paramagnetic contribution to J (Hz):
-1.0023 -2.7341 -5.3329
-0.6313 1.4800 -2.1421
0.1589 0.3403 1.0438
Fermi-contact contribution to J (Hz):
2.0977 0.0000 0.0000
0.0000 2.0977 0.0000
0.0000 0.0000 2.0977
Spin-dipolar contribution to J (Hz):
0.0329 0.1231 0.0771
-0.0023 0.0336 0.0378
-0.1181 0.0624 0.0512
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.6144 -0.2683 0.1227
-0.2683 -0.6583 -0.3216
0.1227 -0.3216 0.0439
Total spin-spin coupling tensor J (Hz):
3.0103 0.3017 0.5298
0.1431 1.4435 -0.0068
0.3367 -0.0334 2.0201
Diagonalized JT*J matrix:
J[19,23](DSO) -2.032 -2.881 3.454 iso= -0.486
J[19,23](PSO) 1.901 2.524 -2.904 iso= 0.507
J[19,23](FC) 2.098 2.098 2.098 iso= 2.098
J[19,23](SD) 0.027 0.050 0.041 iso= 0.039
J[19,23](SD/FC) -0.594 0.088 0.506 iso= -0.000
--------------- --------------- --------------- ---------------
J[19,23](Total) 1.401 1.878 3.195 iso= 2.158
-----------------------------------------------------------
NUCLEUS A = H 20 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1116
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.3700 0.4125 -0.0295
0.6119 -5.1960 2.3057
0.5388 1.5209 1.7058
Paramagnetic contribution to J (Hz):
4.9873 -0.3889 -0.2917
-0.5644 4.9884 -1.8101
-0.7973 -1.1291 -2.1725
Fermi-contact contribution to J (Hz):
17.8287 0.0000 0.0000
0.0000 17.8287 0.0000
0.0000 0.0000 17.8287
Spin-dipolar contribution to J (Hz):
0.0928 -0.2256 0.0559
-0.2264 0.3508 0.0006
0.0454 0.0069 0.2355
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1332 0.6468 0.3682
0.6468 -0.8820 -0.5595
0.3682 -0.5595 0.7489
Total spin-spin coupling tensor J (Hz):
17.6720 0.4448 0.1028
0.4679 17.0899 -0.0632
0.1551 -0.1607 18.3464
Diagonalized JT*J matrix:
J[20,21](DSO) -5.261 -5.075 1.476 iso= -2.953
J[20,21](PSO) 5.091 4.772 -2.060 iso= 2.601
J[20,21](FC) 17.829 17.829 17.829 iso= 17.829
J[20,21](SD) 0.475 -0.046 0.250 iso= 0.226
J[20,21](SD/FC) -1.311 0.435 0.876 iso= 0.000
--------------- --------------- --------------- ---------------
J[20,21](Total) 16.823 17.915 18.371 iso= 17.703
-----------------------------------------------------------
NUCLEUS A = H 20 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4642
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.4474 -1.3691 -3.4107
-0.0903 0.9458 6.1440
0.1505 -0.0059 -0.7629
Paramagnetic contribution to J (Hz):
0.9856 1.2162 3.0546
-0.1615 -0.7685 -5.5195
-0.7836 1.1302 0.3096
Fermi-contact contribution to J (Hz):
10.4890 0.0000 0.0000
0.0000 10.4890 0.0000
0.0000 0.0000 10.4890
Spin-dipolar contribution to J (Hz):
-0.1160 -0.1702 -0.2298
-0.0206 0.0327 0.4693
0.2072 -0.2964 0.0194
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1037 0.1073 0.1364
0.1073 -0.1381 -0.2736
0.1364 -0.2736 0.0344
Total spin-spin coupling tensor J (Hz):
10.0149 -0.2158 -0.4496
-0.1651 10.5609 0.8202
-0.2895 0.5543 10.0894
Diagonalized JT*J matrix:
J[20,22](DSO) -3.517 -1.502 3.754 iso= -0.422
J[20,22](PSO) 2.319 1.022 -2.814 iso= 0.176
J[20,22](FC) 10.489 10.489 10.489 iso= 10.489
J[20,22](SD) -0.035 -0.167 0.138 iso= -0.021
J[20,22](SD/FC) 0.255 0.139 -0.395 iso= 0.000
--------------- --------------- --------------- ---------------
J[20,22](Total) 9.512 9.981 11.172 iso= 10.222
-----------------------------------------------------------
NUCLEUS A = H 20 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0127
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.9228 2.7988 -2.6530
-0.3644 0.3454 -2.9671
0.0869 -0.9837 0.8360
Paramagnetic contribution to J (Hz):
0.7484 -2.6279 2.5429
0.5281 -0.0901 2.6738
-0.1831 0.6900 -0.8851
Fermi-contact contribution to J (Hz):
-0.1628 0.0000 0.0000
0.0000 -0.1628 0.0000
0.0000 0.0000 -0.1628
Spin-dipolar contribution to J (Hz):
0.0204 0.0203 -0.0057
0.0248 0.0246 -0.0380
0.0245 -0.0255 0.0243
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0622 -0.0252 -0.1434
-0.0252 -0.2525 0.0498
-0.1434 0.0498 0.1903
Total spin-spin coupling tensor J (Hz):
-0.2546 0.1659 -0.2592
0.1634 -0.1353 -0.2814
-0.2151 -0.2694 0.0027
Diagonalized JT*J matrix:
J[20,23](DSO) 1.001 0.055 -0.797 iso= 0.086
J[20,23](PSO) -0.679 -0.204 0.656 iso= -0.076
J[20,23](FC) -0.163 -0.163 -0.163 iso= -0.163
J[20,23](SD) 0.038 -0.004 0.035 iso= 0.023
J[20,23](SD/FC) -0.238 0.256 -0.018 iso= -0.000
--------------- --------------- --------------- ---------------
J[20,23](Total) -0.041 -0.060 -0.286 iso= -0.129
-----------------------------------------------------------
NUCLEUS A = H 21 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8800
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-4.8538 -0.6569 7.0436
-2.2653 -5.9098 -9.6339
2.4125 -1.5595 0.9853
Paramagnetic contribution to J (Hz):
4.3667 -0.1565 -5.6696
1.2304 6.0015 8.2228
-1.6693 1.2529 0.6126
Fermi-contact contribution to J (Hz):
2.9621 0.0000 0.0000
0.0000 2.9621 0.0000
0.0000 0.0000 2.9621
Spin-dipolar contribution to J (Hz):
0.0252 -0.1547 0.5495
-0.5073 0.4666 -0.7111
-0.4485 1.0403 0.5367
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
2.1579 2.2681 -0.5586
2.2681 -0.7070 -0.7909
-0.5586 -0.7909 -1.4508
Total spin-spin coupling tensor J (Hz):
4.6581 1.3000 1.3649
0.7259 2.8135 -2.9130
-0.2640 -0.0573 3.6458
Diagonalized JT*J matrix:
J[21,22](DSO) -8.436 -5.104 3.762 iso= -3.259
J[21,22](PSO) 8.461 4.334 -1.815 iso= 3.660
J[21,22](FC) 2.962 2.962 2.962 iso= 2.962
J[21,22](SD) 0.711 -0.090 0.408 iso= 0.343
J[21,22](SD/FC) -2.184 2.938 -0.754 iso= 0.000
--------------- --------------- --------------- ---------------
J[21,22](Total) 1.514 5.039 4.564 iso= 3.706
-----------------------------------------------------------
NUCLEUS A = H 21 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8344
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.6069 1.9267 1.3097
0.1252 0.5963 2.0192
0.0790 -0.1314 -0.2555
Paramagnetic contribution to J (Hz):
0.5082 -1.8589 -1.2822
-0.0667 -0.4307 -1.9054
-0.0214 0.2578 0.1903
Fermi-contact contribution to J (Hz):
0.0429 0.0000 0.0000
0.0000 0.0429 0.0000
0.0000 0.0000 0.0429
Spin-dipolar contribution to J (Hz):
0.0231 0.0058 -0.0204
-0.0167 0.0324 0.0359
-0.0266 -0.0134 -0.0221
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0436 0.0965 0.0430
0.0965 -0.0527 0.0149
0.0430 0.0149 0.0091
Total spin-spin coupling tensor J (Hz):
0.0109 0.1702 0.0502
0.1384 0.1882 0.1646
0.0741 0.1279 -0.0354
Diagonalized JT*J matrix:
J[21,23](DSO) -1.233 -0.842 1.809 iso= -0.089
J[21,23](PSO) 1.126 0.733 -1.591 iso= 0.089
J[21,23](FC) 0.043 0.043 0.043 iso= 0.043
J[21,23](SD) 0.038 -0.021 0.017 iso= 0.011
J[21,23](SD/FC) -0.042 -0.023 0.065 iso= 0.000
--------------- --------------- --------------- ---------------
J[21,23](Total) -0.069 -0.110 0.342 iso= 0.055
-----------------------------------------------------------
NUCLEUS A = H 22 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2918
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.5305 1.6920 -0.0245
-0.9857 1.0029 -0.4310
0.0703 -0.3019 -0.9909
Paramagnetic contribution to J (Hz):
1.4499 -1.6822 0.0345
0.9750 -0.8476 0.4129
-0.0554 0.3173 0.9173
Fermi-contact contribution to J (Hz):
0.1001 0.0000 0.0000
0.0000 0.1001 0.0000
0.0000 0.0000 0.1001
Spin-dipolar contribution to J (Hz):
-0.0027 0.0004 -0.0128
0.0156 0.0249 0.0309
-0.0263 0.0095 0.0457
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0110 0.0075 -0.0134
0.0075 -0.0196 -0.0753
-0.0134 -0.0753 0.0086
Total spin-spin coupling tensor J (Hz):
0.0278 0.0177 -0.0161
0.0123 0.2607 -0.0624
-0.0247 -0.0503 0.0808
Diagonalized JT*J matrix:
J[22,23](DSO) -1.409 -1.179 1.069 iso= -0.506
J[22,23](PSO) 1.339 1.116 -0.935 iso= 0.507
J[22,23](FC) 0.100 0.100 0.100 iso= 0.100
J[22,23](SD) -0.008 0.059 0.017 iso= 0.023
J[22,23](SD/FC) -0.001 -0.026 0.027 iso= -0.000
--------------- --------------- --------------- ---------------
J[22,23](Total) 0.021 0.070 0.278 iso= 0.123
-----------------------------------------------------------------------------
SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz)
-----------------------------------------------------------------------------
10 H 11 H 12 H 13 H 14 H 15 H
10 H 0.000 6.013 2.175 -0.567 1.131 0.063
11 H 6.013 0.000 -18.782 5.574 1.475 -0.156
12 H 2.175 -18.782 0.000 12.335 6.060 -0.312
13 H -0.567 5.574 12.335 0.000 -12.663 12.870
14 H 1.131 1.475 6.060 -12.663 0.000 2.999
15 H 0.063 -0.156 -0.312 12.870 2.999 0.000
16 H 0.000 0.031 0.052 -0.208 -0.162 10.698
17 H 0.000 0.000 0.017 0.081 0.117 -0.449
18 H 0.000 0.000 0.000 0.042 0.231 -0.080
19 H -2.902 3.299 5.837 -0.275 -0.560 9.648
20 H 0.099 0.000 -0.123 0.181 0.011 -0.222
21 H 0.000 0.000 0.000 0.000 0.000 0.016
22 H 0.000 0.000 0.000 0.000 0.000 -0.016
23 H 10.312 -1.762 -3.273 0.074 0.000 -0.526
16 H 17 H 18 H 19 H 20 H 21 H
10 H 0.000 0.000 0.000 -2.902 0.099 0.000
11 H 0.031 0.000 0.000 3.299 0.000 0.000
12 H 0.052 0.017 0.000 5.837 -0.123 0.000
13 H -0.208 0.081 0.042 -0.275 0.181 0.000
14 H -0.162 0.117 0.231 -0.560 0.011 0.000
15 H 10.698 -0.449 -0.080 9.648 -0.222 0.016
16 H 0.000 17.695 10.380 -0.220 0.001 0.100
17 H 17.695 0.000 3.741 0.004 0.103 0.007
18 H 10.380 3.741 0.000 -0.003 0.023 -0.006
19 H -0.220 0.004 -0.003 0.000 10.861 -0.450
20 H 0.001 0.103 0.023 10.861 0.000 17.703
21 H 0.100 0.007 -0.006 -0.450 17.703 0.000
22 H 0.018 -0.008 0.000 0.005 10.222 3.706
23 H 0.000 0.000 0.000 2.158 -0.129 0.055
22 H 23 H
10 H 0.000 10.312
11 H 0.000 -1.762
12 H 0.000 -3.273
13 H 0.000 0.074
14 H 0.000 0.000
15 H -0.016 -0.526
16 H 0.018 0.000
17 H -0.008 0.000
18 H 0.000 0.000
19 H 0.005 2.158
20 H 10.222 -0.129
21 H 3.706 0.055
22 H 0.000 0.123
23 H 0.123 0.000
NMR spin-spin coupling calculation done in 10.1 sec
Maximum memory used throughout the entire PROP-calculation: 222.7 MB
--------------------------------
SUGGESTED CITATIONS FOR THIS RUN
--------------------------------
Below you find a list of papers that are relevant to this ORCA run
We neither can nor want to force you to cite these papers, but we appreciate if you do
You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
The only thing we kindly ask in return is that you cite our papers,
We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.
Please note that relegating all ORCA citations to the supporting information does *not* help us.
SI sections are not indexed - citations you put there will not count into any citation statistics
But we need these citations in order to attract the funding resources that allow us to do what we are doing
Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper
In addition to the list printed below, the program has created the file orca_sscc.bibtex that contains the list in bibtex format
You can import this file easily into all common literature databanks and citation aid programs
List of essential papers. We consider these as the minimum necessary citations
1. Neese, F.
Software update: the ORCA program system, version 6.0
WIRES Comput. Molec. Sci. 2025 15(1), e70019
doi.org/10.1002/wcms.7019
List of papers to cite with high priority. The work reported in these papers was absolutely
necessary for this run to complete.
Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers
Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything.
Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited
1. Neese, F.
An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
J. Comp. Chem. 2003 24(14), 1740-1747
doi.org/10.1002/jcc.10318
2. Grimme, S.; Bannwarth, C.; Dohm, S.; Hansen, A.; Pisarek, J.; Pracht, P.; Seibert, J.; Neese, F.
Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra
Angew. Chem., Int. Ed. 2017 56 , 14763-14769
doi.org/10.1002/anie.201708266
3. Stoychev, G.L.; Auer, A.A.; Neese, F.
Automatic Generation of Auxiliary Basis Sets
J. Theo. Comp. Chem. 2017 13 , 554-562
doi.org/10.1021/acs.jctc.6b01041
4. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F.
Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals
J. Chem. Theory Comput. 2018 14(2), 619-637
doi.org/10.1021/acs.jctc.7b01006
5. Neese, F.
The SHARK Integral Generation and Digestion System
J. Comp. Chem. 2022 44(3), 381
doi.org/10.1002/jcc.26942
List of suggested additional citations. These are papers that are important in the 'surrounding' of
of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation.
1. Neese, F.
The ORCA program system
WIRES Comput. Molec. Sci. 2012 2(1), 73-78
doi.org/10.1002/wcms.81
2. Neese, F.
Software update: the ORCA program system, version 4.0
WIRES Comput. Molec. Sci. 2018 8(1), 1-6
doi.org/10.1002/wcms.1327
3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C.
The ORCA quantum chemistry program package
J. Chem. Phys. 2020 152(22), 224108
doi.org/10.1063/5.0004608
4. Neese, F.
Software update: The ORCA program system—Version 5.0
WIRES Comput. Molec. Sci. 2022 12(1), e1606
doi.org/10.1002/wcms.1606
List of optional additional citations
1. Neese, F.
Approximate second-order SCF convergence for spin unrestricted wavefunctions
Chem. Phys. Lett. 2000 325(1-3), 93-98
doi.org/10.1016/s0009-2614(00)00662-x
Timings for individual modules:
Sum of individual times ... 284.886 sec (= 4.748 min)
Startup calculation ... 7.732 sec (= 0.129 min) 2.7 %
SCF iterations ... 94.310 sec (= 1.572 min) 33.1 %
Property integrals ... 10.431 sec (= 0.174 min) 3.7 %
SCF Response ... 161.270 sec (= 2.688 min) 56.6 %
Property calculations ... 11.143 sec (= 0.186 min) 3.9 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 4 minutes 45 seconds 677 msec
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