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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 11:29:50 2026
* Host name: algochem-pc1
* Process ID: 21023
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,3}
***********************************
***************************************
The coordinates will be read from file: orca_opt.xyz
***************************************
================================================================================
----- Orbital basis set information -----
Your calculation utilizes the basis: pcJ-3
F. Jensen, Theor. Chem. Acc. 126, 371 (2010).
----- AuxJ basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxC basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxJK basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxX basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
================================================================================
INPUT FILE
================================================================================
NAME = orca_sscc.inp
| 1> ! PBE pcJ-3 autoaux tightscf
| 2>
| 3> *xyzfile 0 1 orca_opt.xyz
| 4>
| 5> %PAL NPROCS 10 END
| 6>
| 7> %eprnmr
| 8> Nuclei = all H {ssall}
| 9> end
| 10>
| 11> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.101141 -0.524119 -0.011337
C 1.718989 -0.896159 0.450258
C 0.628647 0.148166 0.220579
C -0.763909 -0.290049 0.716077
C -1.253879 -1.513613 -0.017114
C -1.640415 -2.664574 0.560055
C -1.784377 0.884051 0.625665
C -2.060651 1.376570 -0.766937
C -1.731802 2.592548 -1.237789
C 3.466893 0.615865 -0.624733
H 3.878534 -1.286474 0.182970
H 1.766113 -1.155133 1.534535
H 1.427657 -1.854910 -0.038170
H 0.565067 0.398259 -0.861166
H 0.905516 1.096472 0.731536
H -0.682465 -0.553310 1.794800
H -1.287465 -1.432857 -1.120273
H -1.996508 -3.520320 -0.034856
H -1.614587 -2.792903 1.655820
H -2.736057 0.540774 1.087960
H -1.405261 1.723919 1.246840
H -2.574222 0.669564 -1.444463
H -1.963631 2.895291 -2.271054
H -1.222123 3.335604 -0.600713
H 4.511336 0.788452 -0.927201
H 2.747464 1.418883 -0.851288
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.860307 -0.990441 -0.021424
1 C 6.0000 0 12.011 3.248418 -1.693495 0.850864
2 C 6.0000 0 12.011 1.187971 0.279993 0.416834
3 C 6.0000 0 12.011 -1.443579 -0.548113 1.353189
4 C 6.0000 0 12.011 -2.369488 -2.860314 -0.032341
5 C 6.0000 0 12.011 -3.099935 -5.035315 1.058351
6 C 6.0000 0 12.011 -3.371984 1.670614 1.182336
7 C 6.0000 0 12.011 -3.894066 2.601340 -1.449301
8 C 6.0000 0 12.011 -3.272631 4.899206 -2.339082
9 C 6.0000 0 12.011 6.551478 1.163816 -1.180574
10 H 1.0000 0 1.008 7.329367 -2.431084 0.345763
11 H 1.0000 0 1.008 3.337470 -2.182885 2.899851
12 H 1.0000 0 1.008 2.697881 -3.505272 -0.072131
13 H 1.0000 0 1.008 1.067822 0.752600 -1.627368
14 H 1.0000 0 1.008 1.711177 2.072032 1.382403
15 H 1.0000 0 1.008 -1.289672 -1.045604 3.391680
16 H 1.0000 0 1.008 -2.432956 -2.707707 -2.117009
17 H 1.0000 0 1.008 -3.772853 -6.652441 -0.065868
18 H 1.0000 0 1.008 -3.051127 -5.277822 3.129046
19 H 1.0000 0 1.008 -5.170398 1.021915 2.055946
20 H 1.0000 0 1.008 -2.655558 3.257735 2.356186
21 H 1.0000 0 1.008 -4.864575 1.265293 -2.729639
22 H 1.0000 0 1.008 -3.710725 5.471307 -4.291670
23 H 1.0000 0 1.008 -2.309478 6.303378 -1.135183
24 H 1.0000 0 1.008 8.525190 1.489958 -1.752156
25 H 1.0000 0 1.008 5.191955 2.681300 -1.608701
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.503937451069 0.00000000 0.00000000
C 2 1 0 1.527158415368 116.15663914 0.00000000
C 3 2 1 1.541675344346 113.71539253 180.08367689
C 4 3 2 1.508226940973 111.57981308 297.84312768
C 5 4 3 1.344338260029 125.39857444 124.37855845
C 4 3 2 1.558216954974 111.02189536 172.48925418
C 7 4 3 1.502745027888 114.90552039 63.63284876
C 8 7 4 1.344784654578 125.16029588 246.22171789
C 1 2 3 1.345211023809 126.83157141 358.61859188
H 1 2 3 1.106019996529 114.93087719 178.83873884
H 2 1 3 1.115770951755 108.47335875 236.10999533
H 2 1 3 1.114737514130 108.57003949 124.02022477
H 3 2 1 1.112097644128 109.93132735 57.61879684
H 3 2 1 1.112213005070 109.64758233 301.91676048
H 4 3 2 1.113365523979 108.21222771 56.07809590
H 5 4 3 1.106620680366 115.80214506 304.46853223
H 6 5 4 1.101373024495 121.75396361 179.50691886
H 6 5 4 1.103556230126 121.27404790 359.52228636
H 7 4 3 1.112317665127 107.67781223 185.55008790
H 7 4 3 1.111290051924 108.27673996 300.94815494
H 8 7 4 1.105736920227 116.33736823 66.13337029
H 9 8 7 1.101378486041 121.70554940 180.08755626
H 9 8 7 1.103526498075 121.30946450 359.65898487
H 10 1 2 1.100969728849 121.06754011 180.26226531
H 10 1 2 1.101700123623 122.26993641 0.17852650
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.842029905069 0.00000000 0.00000000
C 2 1 0 2.885911168159 116.15663914 0.00000000
C 3 2 1 2.913344188233 113.71539253 180.08367689
C 4 3 2 2.850135866241 111.57981308 297.84312768
C 5 4 3 2.540431142807 125.39857444 124.37855845
C 4 3 2 2.944603302133 111.02189536 172.48925418
C 7 4 3 2.839776551819 114.90552039 63.63284876
C 8 7 4 2.541274706253 125.16029588 246.22171789
C 1 2 3 2.542080427330 126.83157141 358.61859188
H 1 2 3 2.090074892081 114.93087719 178.83873884
H 2 1 3 2.108501527002 108.47335875 236.10999533
H 2 1 3 2.106548612914 108.57003949 124.02022477
H 3 2 1 2.101559981580 109.93132735 57.61879684
H 3 2 1 2.101777982167 109.64758233 301.91676048
H 4 3 2 2.103955927271 108.21222771 56.07809590
H 5 4 3 2.091210020025 115.80214506 304.46853223
H 6 5 4 2.081293387585 121.75396361 179.50691886
H 6 5 4 2.085419048321 121.27404790 359.52228636
H 7 4 3 2.101975761013 107.67781223 185.55008790
H 7 4 3 2.100033853487 108.27673996 300.94815494
H 8 7 4 2.089539955394 116.33736823 66.13337029
H 9 8 7 2.081303708411 121.70554940 180.08755626
H 9 8 7 2.085362862886 121.30946450 359.65898487
H 10 1 2 2.080531269262 121.06754011 180.26226531
H 10 1 2 2.081911515354 122.26993641 0.17852650
---------------------
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
Atom 24H basis set group => 2
Atom 25H 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
Atom 24H basis set group => 2
Atom 25H 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
Atom 24H basis set group => 2
Atom 25H 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
Atom 24H basis set group => 2
Atom 25H 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
Atom 24H basis set group => 2
Atom 25H 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 ... 26
Number of basis functions ... 1538
Number of shells ... 490
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 ... 7778
# of shells in Aux-J ... 1814
Maximum angular momentum in Aux-J ... 5
Auxiliary J/K fitting basis ... AVAILABLE
# of basis functions in Aux-JK ... 7778
# of shells in Aux-JK ... 1814
Maximum angular momentum in Aux-JK ... 5
Auxiliary Correlation fitting basis ... AVAILABLE
# of basis functions in Aux-C ... 7778
# of shells in Aux-C ... 1814
Maximum angular momentum in Aux-C ... 5
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 490
=> 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 ... 120295
Shell pairs after pre-screening ... 76606
Total number of primitive shell pairs ... 225149
Primitive shell pairs kept ... 111857
la=0 lb=0: 11879 shell pairs
la=1 lb=0: 18862 shell pairs
la=1 lb=1: 7633 shell pairs
la=2 lb=0: 11322 shell pairs
la=2 lb=1: 9026 shell pairs
la=2 lb=2: 2677 shell pairs
la=3 lb=0: 5143 shell pairs
la=3 lb=1: 4058 shell pairs
la=3 lb=2: 2343 shell pairs
la=3 lb=3: 559 shell pairs
la=4 lb=0: 1222 shell pairs
la=4 lb=1: 990 shell pairs
la=4 lb=2: 584 shell pairs
la=4 lb=3: 270 shell pairs
la=4 lb=4: 38 shell pairs
Checking whether 4 symmetric matrices of dimension 1538 fit in memory
:Max Core in MB = 4096.00
MB in use = 99.28
MB left = 3996.72
MB needed = 36.12
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.9 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 3.0 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 2.6 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 499.272790558576 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.149e-06
Time for diagonalization ... 0.271 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.172 sec
Total time needed ... 0.458 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 ... 116428
Total number of batches ... 1831
Average number of points per batch ... 63
Average number of grid points per atom ... 4478
Grids setup in 0.8 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 11.1 seconds
Maximum memory used throughout the entire STARTUP-calculation: 212.3 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 7778
General Settings:
Integral files IntName .... orca_sscc
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 76
Basis Dimension Dim .... 1538
Nuclear Repulsion ENuc .... 499.2727905586 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 ( 0.8 sec)
Making the grid ... done ( 0.3 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.8 sec)
promolecular density results
# of electrons = 75.992552430
EX = -55.732100103
EC = -2.450594696
EX+EC = -58.182694799
Transforming the Hamiltonian ... done ( 0.1 sec)
Diagonalizing the Hamiltonian ... done ( 1.2 sec)
Back transforming the eigenvectors ... done ( 0.2 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 3.6 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
Finished Guess after 5.0 sec
Maximum memory used throughout the entire GUESS-calculation: 181.1 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 -389.9640648322758807 0.00e+00 6.62e-04 2.91e-02 1.66e-01 0.700 10.1
2 -390.1043141662196376 -1.40e-01 4.97e-04 1.76e-02 7.83e-02 0.700 12.6
***Turning on AO-DIIS***
3 -390.1547811974728575 -5.05e-02 2.16e-04 5.76e-03 2.47e-02 0.700 10.9
4 -390.1835756337848125 -2.88e-02 3.96e-04 8.59e-03 9.78e-03 0.000 6.0
5 -390.2484458479094656 -6.49e-02 9.67e-05 3.68e-03 7.24e-03 0.000 6.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -390.2491764921973072 -7.31e-04 3.56e-05 8.89e-04 1.62e-03 6.5
*** Restarting incremental Fock matrix formation ***
7 -390.2492342754046604 -5.78e-05 4.80e-05 1.37e-03 3.32e-04 6.1
8 -390.2492276185107585 6.66e-06 1.46e-05 5.28e-04 1.05e-03 5.1
9 -390.2492406063039425 -1.30e-05 1.66e-05 3.72e-04 3.19e-04 4.7
10 -390.2492389639680823 1.64e-06 5.39e-06 1.69e-04 1.40e-04 4.8
11 -390.2492424749691509 -3.51e-06 3.36e-06 8.97e-05 4.12e-05 4.6
12 -390.2492425314792399 -5.65e-08 1.24e-06 4.96e-05 8.55e-05 4.5
13 -390.2492422119051980 3.20e-07 1.89e-06 3.99e-05 1.27e-05 4.4
14 -390.2492421919765775 1.99e-08 8.77e-07 2.15e-05 9.14e-06 4.8
15 -390.2492425921910808 -4.00e-07 1.44e-06 5.45e-05 3.37e-06 4.6
16 -390.2492426451779011 -5.30e-08 8.64e-07 5.00e-05 7.26e-06 4.2
17 -390.2492430843999500 -4.39e-07 1.47e-06 6.36e-05 1.27e-06 4.1
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 17 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -390.24924300107875 Eh -10619.22177 eV
Components:
Nuclear Repulsion : 499.27279055857593 Eh 13585.90333 eV
Electronic Energy : -889.52203355965469 Eh -24205.12510 eV
One Electron Energy: -1514.53930150784345 Eh -41212.70961 eV
Two Electron Energy: 625.01726794818876 Eh 17007.58451 eV
Virial components:
Potential Energy : -778.18566797369476 Eh -21175.50857 eV
Kinetic Energy : 387.93642497261601 Eh 10556.28679 eV
Virial Ratio : 2.00596184807504
DFT components:
N(Alpha) : 38.000137721484 electrons
N(Beta) : 38.000137721484 electrons
N(Total) : 76.000275442968 electrons
E(X) : -57.089888132045 Eh
E(C) : -2.447542558423 Eh
E(XC) : -59.537430690468 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 4.3922e-07 Tolerance : 1.0000e-08
Last MAX-Density change ... 6.3562e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.4717e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.6173e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.2741e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.6745e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.903204 -269.4799
1 2.0000 -9.895130 -269.2602
2 2.0000 -9.894807 -269.2514
3 2.0000 -9.894702 -269.2485
4 2.0000 -9.890973 -269.1471
5 2.0000 -9.889834 -269.1161
6 2.0000 -9.886339 -269.0210
7 2.0000 -9.885012 -268.9848
8 2.0000 -9.883278 -268.9377
9 2.0000 -9.876370 -268.7497
10 2.0000 -0.758949 -20.6521
11 2.0000 -0.719935 -19.5904
12 2.0000 -0.700057 -19.0495
13 2.0000 -0.663917 -18.0661
14 2.0000 -0.634071 -17.2539
15 2.0000 -0.584949 -15.9173
16 2.0000 -0.546479 -14.8705
17 2.0000 -0.515409 -14.0250
18 2.0000 -0.480871 -13.0852
19 2.0000 -0.478818 -13.0293
20 2.0000 -0.427679 -11.6377
21 2.0000 -0.417926 -11.3724
22 2.0000 -0.414750 -11.2859
23 2.0000 -0.401432 -10.9235
24 2.0000 -0.386079 -10.5057
25 2.0000 -0.381935 -10.3930
26 2.0000 -0.355243 -9.6667
27 2.0000 -0.352617 -9.5952
28 2.0000 -0.340777 -9.2730
29 2.0000 -0.324390 -8.8271
30 2.0000 -0.315696 -8.5905
31 2.0000 -0.303115 -8.2482
32 2.0000 -0.288879 -7.8608
33 2.0000 -0.286763 -7.8032
34 2.0000 -0.282153 -7.6778
35 2.0000 -0.241601 -6.5743
36 2.0000 -0.229363 -6.2413
37 2.0000 -0.223243 -6.0748
38 0.0000 -0.039278 -1.0688
39 0.0000 -0.036372 -0.9897
40 0.0000 -0.025167 -0.6848
41 0.0000 -0.009317 -0.2535
42 0.0000 -0.003849 -0.1047
43 0.0000 -0.000847 -0.0231
44 0.0000 0.004174 0.1136
45 0.0000 0.020389 0.5548
46 0.0000 0.024109 0.6560
47 0.0000 0.027213 0.7405
48 0.0000 0.029991 0.8161
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.076770
1 C : -0.201286
2 C : -0.183866
3 C : 0.027773
4 C : -0.153313
5 C : -0.239652
6 C : -0.157530
7 C : -0.125450
8 C : -0.225021
9 C : -0.258107
10 H : 0.087697
11 H : 0.086569
12 H : 0.121353
13 H : 0.118506
14 H : 0.099205
15 H : 0.121110
16 H : 0.086645
17 H : 0.099210
18 H : 0.087055
19 H : 0.106995
20 H : 0.093784
21 H : 0.091115
22 H : 0.103991
23 H : 0.088984
24 H : 0.110148
25 H : 0.090855
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.162105 s : 3.162105
pz : 0.934361 p : 2.805901
px : 0.930489
py : 0.941051
dz2 : 0.016502 d : 0.100508
dxz : 0.017191
dyz : 0.012760
dx2y2 : 0.018084
dxy : 0.035972
f0 : 0.000546 f : 0.007785
f+1 : 0.000981
f-1 : 0.001292
f+2 : 0.000899
f-2 : 0.001084
f+3 : 0.001409
f-3 : 0.001575
g0 : 0.000031 g : 0.000471
g+1 : 0.000020
g-1 : 0.000025
g+2 : 0.000052
g-2 : 0.000040
g+3 : 0.000063
g-3 : 0.000059
g+4 : 0.000102
g-4 : 0.000080
1 C s : 3.311701 s : 3.311701
pz : 0.972260 p : 2.766484
px : 0.843700
py : 0.950523
dz2 : 0.026286 d : 0.115771
dxz : 0.018449
dyz : 0.018557
dx2y2 : 0.030860
dxy : 0.021619
f0 : 0.001069 f : 0.006881
f+1 : 0.000850
f-1 : 0.000420
f+2 : 0.000608
f-2 : 0.001065
f+3 : 0.001558
f-3 : 0.001310
g0 : 0.000077 g : 0.000448
g+1 : 0.000042
g-1 : 0.000069
g+2 : 0.000015
g-2 : 0.000030
g+3 : 0.000038
g-3 : 0.000033
g+4 : 0.000068
g-4 : 0.000077
2 C s : 3.236138 s : 3.236138
pz : 1.044634 p : 2.816271
px : 0.823055
py : 0.948582
dz2 : 0.029535 d : 0.123812
dxz : 0.017579
dyz : 0.021172
dx2y2 : 0.030671
dxy : 0.024855
f0 : 0.001074 f : 0.007204
f+1 : 0.000919
f-1 : 0.000460
f+2 : 0.000701
f-2 : 0.001111
f+3 : 0.001528
f-3 : 0.001411
g0 : 0.000078 g : 0.000441
g+1 : 0.000041
g-1 : 0.000070
g+2 : 0.000015
g-2 : 0.000032
g+3 : 0.000033
g-3 : 0.000035
g+4 : 0.000065
g-4 : 0.000072
3 C s : 3.108248 s : 3.108248
pz : 0.950055 p : 2.693708
px : 0.890419
py : 0.853234
dz2 : 0.037390 d : 0.160694
dxz : 0.022019
dyz : 0.025609
dx2y2 : 0.037052
dxy : 0.038624
f0 : 0.001139 f : 0.009118
f+1 : 0.000960
f-1 : 0.001182
f+2 : 0.000834
f-2 : 0.001255
f+3 : 0.001693
f-3 : 0.002054
g0 : 0.000073 g : 0.000459
g+1 : 0.000038
g-1 : 0.000066
g+2 : 0.000025
g-2 : 0.000039
g+3 : 0.000042
g-3 : 0.000036
g+4 : 0.000071
g-4 : 0.000068
4 C s : 3.197640 s : 3.197640
pz : 0.978886 p : 2.837125
px : 0.934993
py : 0.923247
dz2 : 0.035438 d : 0.110114
dxz : 0.006388
dyz : 0.021435
dx2y2 : 0.022242
dxy : 0.024611
f0 : 0.000958 f : 0.007961
f+1 : 0.000362
f-1 : 0.002167
f+2 : 0.000917
f-2 : 0.000954
f+3 : 0.001190
f-3 : 0.001413
g0 : 0.000115 g : 0.000473
g+1 : 0.000020
g-1 : 0.000073
g+2 : 0.000031
g-2 : 0.000023
g+3 : 0.000071
g-3 : 0.000069
g+4 : 0.000048
g-4 : 0.000023
5 C s : 3.258047 s : 3.258047
pz : 0.994340 p : 2.916331
px : 0.963171
py : 0.958820
dz2 : 0.018495 d : 0.059410
dxz : 0.003547
dyz : 0.016030
dx2y2 : 0.010389
dxy : 0.010949
f0 : 0.000956 f : 0.005424
f+1 : 0.000168
f-1 : 0.001151
f+2 : 0.000677
f-2 : 0.000669
f+3 : 0.000870
f-3 : 0.000933
g0 : 0.000114 g : 0.000439
g+1 : 0.000017
g-1 : 0.000074
g+2 : 0.000029
g-2 : 0.000021
g+3 : 0.000074
g-3 : 0.000058
g+4 : 0.000031
g-4 : 0.000020
6 C s : 3.241800 s : 3.241800
pz : 0.917919 p : 2.798850
px : 0.948372
py : 0.932559
dz2 : 0.016132 d : 0.109642
dxz : 0.024750
dyz : 0.030106
dx2y2 : 0.018812
dxy : 0.019841
f0 : 0.001366 f : 0.006797
f+1 : 0.000856
f-1 : 0.000832
f+2 : 0.000644
f-2 : 0.001292
f+3 : 0.000785
f-3 : 0.001022
g0 : 0.000066 g : 0.000441
g+1 : 0.000052
g-1 : 0.000065
g+2 : 0.000024
g-2 : 0.000056
g+3 : 0.000045
g-3 : 0.000033
g+4 : 0.000042
g-4 : 0.000059
7 C s : 3.196459 s : 3.196459
pz : 0.919602 p : 2.811034
px : 0.961403
py : 0.930029
dz2 : 0.020744 d : 0.109658
dxz : 0.016813
dyz : 0.038738
dx2y2 : 0.014405
dxy : 0.018958
f0 : 0.001193 f : 0.007825
f+1 : 0.001036
f-1 : 0.001719
f+2 : 0.000920
f-2 : 0.001070
f+3 : 0.000983
f-3 : 0.000905
g0 : 0.000076 g : 0.000474
g+1 : 0.000029
g-1 : 0.000085
g+2 : 0.000041
g-2 : 0.000057
g+3 : 0.000068
g-3 : 0.000042
g+4 : 0.000046
g-4 : 0.000028
8 C s : 3.235362 s : 3.235362
pz : 1.002216 p : 2.923245
px : 0.972807
py : 0.948222
dz2 : 0.013516 d : 0.060546
dxz : 0.004971
dyz : 0.021179
dx2y2 : 0.008068
dxy : 0.012813
f0 : 0.000565 f : 0.005429
f+1 : 0.000409
f-1 : 0.001131
f+2 : 0.000602
f-2 : 0.000863
f+3 : 0.000992
f-3 : 0.000867
g0 : 0.000066 g : 0.000439
g+1 : 0.000025
g-1 : 0.000087
g+2 : 0.000032
g-2 : 0.000041
g+3 : 0.000070
g-3 : 0.000042
g+4 : 0.000046
g-4 : 0.000028
9 C s : 3.236076 s : 3.236076
pz : 0.981483 p : 2.956692
px : 1.012251
py : 0.962959
dz2 : 0.008414 d : 0.059449
dxz : 0.007152
dyz : 0.008869
dx2y2 : 0.015783
dxy : 0.019231
f0 : 0.000486 f : 0.005449
f+1 : 0.000441
f-1 : 0.001262
f+2 : 0.000670
f-2 : 0.000694
f+3 : 0.001003
f-3 : 0.000894
g0 : 0.000018 g : 0.000440
g+1 : 0.000022
g-1 : 0.000025
g+2 : 0.000045
g-2 : 0.000031
g+3 : 0.000073
g-3 : 0.000048
g+4 : 0.000104
g-4 : 0.000073
10 H s : 0.865664 s : 0.865664
pz : 0.015938 p : 0.042887
px : 0.013599
py : 0.013351
dz2 : 0.000361 d : 0.003723
dxz : 0.000629
dyz : 0.000756
dx2y2 : 0.001483
dxy : 0.000494
f0 : 0.000004 f : 0.000029
f+1 : 0.000002
f-1 : 0.000003
f+2 : 0.000001
f-2 : 0.000007
f+3 : 0.000006
f-3 : 0.000006
11 H s : 0.865600 s : 0.865600
pz : 0.013594 p : 0.043520
px : 0.015223
py : 0.014703
dz2 : 0.000791 d : 0.004273
dxz : 0.001628
dyz : 0.001469
dx2y2 : 0.000132
dxy : 0.000252
f0 : 0.000009 f : 0.000039
f+1 : 0.000012
f-1 : 0.000012
f+2 : 0.000001
f-2 : 0.000003
f+3 : 0.000000
f-3 : 0.000000
12 H s : 0.830030 s : 0.830030
pz : 0.015341 p : 0.044268
px : 0.016009
py : 0.012918
dz2 : 0.001029 d : 0.004311
dxz : 0.000346
dyz : 0.000846
dx2y2 : 0.000853
dxy : 0.001236
f0 : 0.000001 f : 0.000038
f+1 : 0.000002
f-1 : 0.000013
f+2 : 0.000004
f-2 : 0.000005
f+3 : 0.000006
f-3 : 0.000007
13 H s : 0.833864 s : 0.833864
pz : 0.013656 p : 0.043466
px : 0.016176
py : 0.013634
dz2 : 0.000856 d : 0.004129
dxz : 0.001475
dyz : 0.001346
dx2y2 : 0.000137
dxy : 0.000314
f0 : 0.000009 f : 0.000036
f+1 : 0.000012
f-1 : 0.000010
f+2 : 0.000001
f-2 : 0.000003
f+3 : 0.000000
f-3 : 0.000000
14 H s : 0.851731 s : 0.851731
pz : 0.014629 p : 0.044815
px : 0.017363
py : 0.012822
dz2 : 0.001036 d : 0.004212
dxz : 0.000411
dyz : 0.000758
dx2y2 : 0.000712
dxy : 0.001295
f0 : 0.000001 f : 0.000037
f+1 : 0.000002
f-1 : 0.000013
f+2 : 0.000003
f-2 : 0.000005
f+3 : 0.000006
f-3 : 0.000006
15 H s : 0.829667 s : 0.829667
pz : 0.015090 p : 0.044792
px : 0.014916
py : 0.014787
dz2 : 0.000809 d : 0.004394
dxz : 0.001628
dyz : 0.001398
dx2y2 : 0.000214
dxy : 0.000345
f0 : 0.000008 f : 0.000037
f+1 : 0.000013
f-1 : 0.000010
f+2 : 0.000001
f-2 : 0.000004
f+3 : 0.000001
f-3 : 0.000000
16 H s : 0.865423 s : 0.865423
pz : 0.016079 p : 0.044191
px : 0.015959
py : 0.012153
dz2 : 0.000655 d : 0.003714
dxz : 0.001356
dyz : 0.001491
dx2y2 : 0.000081
dxy : 0.000131
f0 : 0.000001 f : 0.000028
f+1 : 0.000014
f-1 : 0.000011
f+2 : 0.000001
f-2 : 0.000001
f+3 : 0.000000
f-3 : 0.000000
17 H s : 0.852679 s : 0.852679
pz : 0.012354 p : 0.044314
px : 0.017577
py : 0.014383
dz2 : 0.000951 d : 0.003769
dxz : 0.000370
dyz : 0.000685
dx2y2 : 0.000892
dxy : 0.000870
f0 : 0.000001 f : 0.000028
f+1 : 0.000001
f-1 : 0.000008
f+2 : 0.000004
f-2 : 0.000003
f+3 : 0.000003
f-3 : 0.000008
18 H s : 0.864308 s : 0.864308
pz : 0.015972 p : 0.044848
px : 0.017237
py : 0.011639
dz2 : 0.000771 d : 0.003760
dxz : 0.001407
dyz : 0.001433
dx2y2 : 0.000066
dxy : 0.000083
f0 : 0.000002 f : 0.000029
f+1 : 0.000014
f-1 : 0.000010
f+2 : 0.000001
f-2 : 0.000001
f+3 : 0.000000
f-3 : 0.000000
19 H s : 0.847028 s : 0.847028
pz : 0.015320 p : 0.041773
px : 0.011873
py : 0.014580
dz2 : 0.000898 d : 0.004167
dxz : 0.000782
dyz : 0.000465
dx2y2 : 0.000770
dxy : 0.001251
f0 : 0.000001 f : 0.000038
f+1 : 0.000011
f-1 : 0.000003
f+2 : 0.000004
f-2 : 0.000005
f+3 : 0.000007
f-3 : 0.000007
20 H s : 0.860036 s : 0.860036
pz : 0.013263 p : 0.041782
px : 0.015466
py : 0.013052
dz2 : 0.001296 d : 0.004360
dxz : 0.000581
dyz : 0.000563
dx2y2 : 0.000874
dxy : 0.001046
f0 : 0.000003 f : 0.000038
f+1 : 0.000003
f-1 : 0.000010
f+2 : 0.000005
f-2 : 0.000006
f+3 : 0.000004
f-3 : 0.000007
21 H s : 0.861362 s : 0.861362
pz : 0.011666 p : 0.043748
px : 0.017108
py : 0.014974
dz2 : 0.001040 d : 0.003747
dxz : 0.000497
dyz : 0.000570
dx2y2 : 0.000927
dxy : 0.000713
f0 : 0.000003 f : 0.000028
f+1 : 0.000003
f-1 : 0.000005
f+2 : 0.000007
f-2 : 0.000001
f+3 : 0.000002
f-3 : 0.000007
22 H s : 0.848695 s : 0.848695
pz : 0.014538 p : 0.043535
px : 0.017287
py : 0.011711
dz2 : 0.000962 d : 0.003750
dxz : 0.001230
dyz : 0.001133
dx2y2 : 0.000184
dxy : 0.000241
f0 : 0.000008 f : 0.000028
f+1 : 0.000008
f-1 : 0.000005
f+2 : 0.000003
f-2 : 0.000004
f+3 : 0.000000
f-3 : 0.000000
23 H s : 0.862330 s : 0.862330
pz : 0.014104 p : 0.044891
px : 0.017355
py : 0.013432
dz2 : 0.000985 d : 0.003767
dxz : 0.000495
dyz : 0.000606
dx2y2 : 0.001010
dxy : 0.000671
f0 : 0.000001 f : 0.000029
f+1 : 0.000003
f-1 : 0.000006
f+2 : 0.000007
f-2 : 0.000001
f+3 : 0.000002
f-3 : 0.000008
24 H s : 0.843358 s : 0.843358
pz : 0.017631 p : 0.042739
px : 0.012636
py : 0.012473
dz2 : 0.000518 d : 0.003726
dxz : 0.001111
dyz : 0.000174
dx2y2 : 0.000622
dxy : 0.001300
f0 : 0.000002 f : 0.000029
f+1 : 0.000008
f-1 : 0.000001
f+2 : 0.000004
f-2 : 0.000002
f+3 : 0.000003
f-3 : 0.000007
25 H s : 0.857804 s : 0.857804
pz : 0.017240 p : 0.047403
px : 0.016727
py : 0.013436
dz2 : 0.000395 d : 0.003908
dxz : 0.000591
dyz : 0.000811
dx2y2 : 0.001472
dxy : 0.000639
f0 : 0.000004 f : 0.000030
f+1 : 0.000002
f-1 : 0.000004
f+2 : 0.000001
f-2 : 0.000007
f+3 : 0.000004
f-3 : 0.000007
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : 0.078674
1 C : 0.120514
2 C : 0.134625
3 C : -0.036651
4 C : 0.076293
5 C : 0.256377
6 C : 0.134233
7 C : 0.071607
8 C : 0.250166
9 C : 0.238692
10 H : -0.088944
11 H : -0.057975
12 H : -0.060342
13 H : -0.058984
14 H : -0.056664
15 H : -0.053699
16 H : -0.079881
17 H : -0.110715
18 H : -0.106707
19 H : -0.058458
20 H : -0.059579
21 H : -0.087670
22 H : -0.111109
23 H : -0.108382
24 H : -0.112016
25 H : -0.113404
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.615288 s : 2.615288
pz : 0.820351 p : 2.720374
px : 0.928766
py : 0.971257
dz2 : 0.075741 d : 0.536577
dxz : 0.088204
dyz : 0.067409
dx2y2 : 0.118638
dxy : 0.186587
f0 : 0.002958 f : 0.046620
f+1 : 0.004814
f-1 : 0.004045
f+2 : 0.007058
f-2 : 0.006913
f+3 : 0.009567
f-3 : 0.011265
g0 : 0.000418 g : 0.002466
g+1 : 0.000192
g-1 : 0.000141
g+2 : 0.000216
g-2 : 0.000194
g+3 : 0.000354
g-3 : 0.000410
g+4 : 0.000396
g-4 : 0.000145
1 C s : 2.539517 s : 2.539517
pz : 0.920136 p : 2.733910
px : 0.908621
py : 0.905152
dz2 : 0.112225 d : 0.552018
dxz : 0.090346
dyz : 0.078354
dx2y2 : 0.144741
dxy : 0.126352
f0 : 0.007050 f : 0.052542
f+1 : 0.006807
f-1 : 0.003550
f+2 : 0.006590
f-2 : 0.008357
f+3 : 0.010459
f-3 : 0.009729
g0 : 0.000120 g : 0.001499
g+1 : 0.000099
g-1 : 0.000115
g+2 : 0.000163
g-2 : 0.000135
g+3 : 0.000167
g-3 : 0.000167
g+4 : 0.000220
g-4 : 0.000313
2 C s : 2.531490 s : 2.531490
pz : 0.928036 p : 2.725068
px : 0.887861
py : 0.909170
dz2 : 0.117821 d : 0.554909
dxz : 0.087103
dyz : 0.084951
dx2y2 : 0.135246
dxy : 0.129788
f0 : 0.006811 f : 0.052491
f+1 : 0.007293
f-1 : 0.003466
f+2 : 0.006644
f-2 : 0.008375
f+3 : 0.010283
f-3 : 0.009620
g0 : 0.000123 g : 0.001417
g+1 : 0.000088
g-1 : 0.000103
g+2 : 0.000137
g-2 : 0.000145
g+3 : 0.000154
g-3 : 0.000155
g+4 : 0.000210
g-4 : 0.000300
3 C s : 2.542769 s : 2.542769
pz : 0.925569 p : 2.729160
px : 0.895226
py : 0.908366
dz2 : 0.153602 d : 0.695203
dxz : 0.096550
dyz : 0.115935
dx2y2 : 0.158566
dxy : 0.170551
f0 : 0.007516 f : 0.067555
f+1 : 0.007604
f-1 : 0.008864
f+2 : 0.008075
f-2 : 0.009546
f+3 : 0.012136
f-3 : 0.013815
g0 : 0.000185 g : 0.001964
g+1 : 0.000103
g-1 : 0.000179
g+2 : 0.000240
g-2 : 0.000175
g+3 : 0.000220
g-3 : 0.000225
g+4 : 0.000324
g-4 : 0.000313
4 C s : 2.605813 s : 2.605813
pz : 0.956987 p : 2.726498
px : 0.790687
py : 0.978824
dz2 : 0.159614 d : 0.540698
dxz : 0.032828
dyz : 0.134721
dx2y2 : 0.103590
dxy : 0.109944
f0 : 0.004968 f : 0.048244
f+1 : 0.002496
f-1 : 0.015493
f+2 : 0.006879
f-2 : 0.006606
f+3 : 0.006038
f-3 : 0.005763
g0 : 0.000313 g : 0.002455
g+1 : 0.000038
g-1 : 0.000166
g+2 : 0.000299
g-2 : 0.000220
g+3 : 0.000381
g-3 : 0.000293
g+4 : 0.000486
g-4 : 0.000258
5 C s : 2.622849 s : 2.622849
pz : 0.962521 p : 2.752128
px : 0.813280
py : 0.976328
dz2 : 0.103938 d : 0.335812
dxz : 0.020404
dyz : 0.110463
dx2y2 : 0.050915
dxy : 0.050091
f0 : 0.004172 f : 0.031073
f+1 : 0.001467
f-1 : 0.009398
f+2 : 0.004667
f-2 : 0.004118
f+3 : 0.004180
f-3 : 0.003071
g0 : 0.000253 g : 0.001762
g+1 : 0.000024
g-1 : 0.000098
g+2 : 0.000239
g-2 : 0.000156
g+3 : 0.000295
g-3 : 0.000147
g+4 : 0.000319
g-4 : 0.000232
6 C s : 2.540612 s : 2.540612
pz : 0.915131 p : 2.729952
px : 0.911309
py : 0.903512
dz2 : 0.105141 d : 0.541917
dxz : 0.108882
dyz : 0.137130
dx2y2 : 0.094835
dxy : 0.095928
f0 : 0.009739 f : 0.051880
f+1 : 0.006721
f-1 : 0.006971
f+2 : 0.006655
f-2 : 0.008589
f+3 : 0.006141
f-3 : 0.007063
g0 : 0.000215 g : 0.001406
g+1 : 0.000194
g-1 : 0.000176
g+2 : 0.000178
g-2 : 0.000154
g+3 : 0.000134
g-3 : 0.000070
g+4 : 0.000068
g-4 : 0.000216
7 C s : 2.610810 s : 2.610810
pz : 0.924747 p : 2.729182
px : 0.811515
py : 0.992921
dz2 : 0.117810 d : 0.538200
dxz : 0.087139
dyz : 0.182478
dx2y2 : 0.060119
dxy : 0.090655
f0 : 0.007839 f : 0.047758
f+1 : 0.006527
f-1 : 0.012610
f+2 : 0.006926
f-2 : 0.005002
f+3 : 0.005210
f-3 : 0.003644
g0 : 0.000343 g : 0.002443
g+1 : 0.000194
g-1 : 0.000253
g+2 : 0.000361
g-2 : 0.000267
g+3 : 0.000335
g-3 : 0.000136
g+4 : 0.000317
g-4 : 0.000236
8 C s : 2.624062 s : 2.624062
pz : 0.952150 p : 2.755895
px : 0.827231
py : 0.976514
dz2 : 0.076675 d : 0.337037
dxz : 0.021703
dyz : 0.121918
dx2y2 : 0.049413
dxy : 0.067328
f0 : 0.003676 f : 0.031077
f+1 : 0.001825
f-1 : 0.008505
f+2 : 0.005192
f-2 : 0.003467
f+3 : 0.005181
f-3 : 0.003233
g0 : 0.000173 g : 0.001762
g+1 : 0.000075
g-1 : 0.000130
g+2 : 0.000249
g-2 : 0.000132
g+3 : 0.000298
g-3 : 0.000147
g+4 : 0.000324
g-4 : 0.000233
9 C s : 2.620940 s : 2.620940
pz : 0.846688 p : 2.769207
px : 0.956817
py : 0.965702
dz2 : 0.033291 d : 0.338303
dxz : 0.039964
dyz : 0.052250
dx2y2 : 0.097622
dxy : 0.115176
f0 : 0.002263 f : 0.031094
f+1 : 0.001109
f-1 : 0.003957
f+2 : 0.004881
f-2 : 0.005329
f+3 : 0.006884
f-3 : 0.006671
g0 : 0.000318 g : 0.001765
g+1 : 0.000148
g-1 : 0.000148
g+2 : 0.000113
g-2 : 0.000094
g+3 : 0.000329
g-3 : 0.000300
g+4 : 0.000250
g-4 : 0.000064
10 H s : 0.798479 s : 0.798479
pz : 0.061658 p : 0.229873
px : 0.083954
py : 0.084261
dz2 : 0.005737 d : 0.058984
dxz : 0.008952
dyz : 0.010065
dx2y2 : 0.021151
dxy : 0.013080
f0 : 0.000157 f : 0.001608
f+1 : 0.000140
f-1 : 0.000135
f+2 : 0.000045
f-2 : 0.000315
f+3 : 0.000396
f-3 : 0.000419
11 H s : 0.760647 s : 0.760647
pz : 0.111056 p : 0.233207
px : 0.056942
py : 0.065209
dz2 : 0.017136 d : 0.062480
dxz : 0.020562
dyz : 0.021724
dx2y2 : 0.000874
dxy : 0.002185
f0 : 0.000448 f : 0.001640
f+1 : 0.000486
f-1 : 0.000530
f+2 : 0.000053
f-2 : 0.000116
f+3 : 0.000005
f-3 : 0.000001
12 H s : 0.756540 s : 0.756540
pz : 0.074007 p : 0.239440
px : 0.066195
py : 0.099238
dz2 : 0.013623 d : 0.062718
dxz : 0.004309
dyz : 0.013943
dx2y2 : 0.013839
dxy : 0.017004
f0 : 0.000094 f : 0.001644
f+1 : 0.000054
f-1 : 0.000464
f+2 : 0.000220
f-2 : 0.000200
f+3 : 0.000295
f-3 : 0.000316
13 H s : 0.758861 s : 0.758861
pz : 0.113520 p : 0.235838
px : 0.058279
py : 0.064039
dz2 : 0.017636 d : 0.062628
dxz : 0.020458
dyz : 0.021586
dx2y2 : 0.000756
dxy : 0.002192
f0 : 0.000454 f : 0.001658
f+1 : 0.000494
f-1 : 0.000537
f+2 : 0.000050
f-2 : 0.000117
f+3 : 0.000005
f-3 : 0.000002
14 H s : 0.761473 s : 0.761473
pz : 0.073496 p : 0.230791
px : 0.058709
py : 0.098585
dz2 : 0.013921 d : 0.062741
dxz : 0.004673
dyz : 0.013849
dx2y2 : 0.013187
dxy : 0.017110
f0 : 0.000101 f : 0.001660
f+1 : 0.000050
f-1 : 0.000474
f+2 : 0.000224
f-2 : 0.000214
f+3 : 0.000299
f-3 : 0.000299
15 H s : 0.758993 s : 0.758993
pz : 0.113561 p : 0.228655
px : 0.056055
py : 0.059038
dz2 : 0.018982 d : 0.064350
dxz : 0.020673
dyz : 0.020960
dx2y2 : 0.001104
dxy : 0.002630
f0 : 0.000493 f : 0.001702
f+1 : 0.000508
f-1 : 0.000507
f+2 : 0.000059
f-2 : 0.000127
f+3 : 0.000006
f-3 : 0.000002
16 H s : 0.787096 s : 0.787096
pz : 0.118005 p : 0.231632
px : 0.059016
py : 0.054611
dz2 : 0.018081 d : 0.059539
dxz : 0.018696
dyz : 0.021956
dx2y2 : 0.000344
dxy : 0.000462
f0 : 0.000442 f : 0.001614
f+1 : 0.000529
f-1 : 0.000606
f+2 : 0.000014
f-2 : 0.000021
f+3 : 0.000000
f-3 : 0.000000
17 H s : 0.813700 s : 0.813700
pz : 0.076375 p : 0.237630
px : 0.072627
py : 0.088627
dz2 : 0.013759 d : 0.057796
dxz : 0.006281
dyz : 0.012558
dx2y2 : 0.012646
dxy : 0.012553
f0 : 0.000119 f : 0.001589
f+1 : 0.000078
f-1 : 0.000433
f+2 : 0.000247
f-2 : 0.000245
f+3 : 0.000192
f-3 : 0.000274
18 H s : 0.808160 s : 0.808160
pz : 0.116527 p : 0.238714
px : 0.065135
py : 0.057053
dz2 : 0.016769 d : 0.058250
dxz : 0.019067
dyz : 0.021562
dx2y2 : 0.000392
dxy : 0.000460
f0 : 0.000421 f : 0.001583
f+1 : 0.000525
f-1 : 0.000574
f+2 : 0.000027
f-2 : 0.000035
f+3 : 0.000000
f-3 : 0.000000
19 H s : 0.764472 s : 0.764472
pz : 0.068746 p : 0.230130
px : 0.096728
py : 0.064657
dz2 : 0.011114 d : 0.062208
dxz : 0.014924
dyz : 0.005637
dx2y2 : 0.014145
dxy : 0.016388
f0 : 0.000095 f : 0.001647
f+1 : 0.000403
f-1 : 0.000077
f+2 : 0.000238
f-2 : 0.000229
f+3 : 0.000331
f-3 : 0.000274
20 H s : 0.765832 s : 0.765832
pz : 0.074673 p : 0.229604
px : 0.066698
py : 0.088232
dz2 : 0.015389 d : 0.062482
dxz : 0.007309
dyz : 0.013100
dx2y2 : 0.013216
dxy : 0.013468
f0 : 0.000142 f : 0.001661
f+1 : 0.000117
f-1 : 0.000420
f+2 : 0.000285
f-2 : 0.000254
f+3 : 0.000174
f-3 : 0.000269
21 H s : 0.793704 s : 0.793704
pz : 0.077668 p : 0.233039
px : 0.073260
py : 0.082112
dz2 : 0.015375 d : 0.059315
dxz : 0.009265
dyz : 0.011437
dx2y2 : 0.012549
dxy : 0.010689
f0 : 0.000161 f : 0.001612
f+1 : 0.000202
f-1 : 0.000330
f+2 : 0.000306
f-2 : 0.000247
f+3 : 0.000152
f-3 : 0.000215
22 H s : 0.814045 s : 0.814045
pz : 0.109108 p : 0.237692
px : 0.068907
py : 0.059678
dz2 : 0.017206 d : 0.057782
dxz : 0.016850
dyz : 0.018569
dx2y2 : 0.002515
dxy : 0.002643
f0 : 0.000462 f : 0.001589
f+1 : 0.000385
f-1 : 0.000409
f+2 : 0.000154
f-2 : 0.000159
f+3 : 0.000011
f-3 : 0.000008
23 H s : 0.809684 s : 0.809684
pz : 0.081006 p : 0.238860
px : 0.077583
py : 0.080271
dz2 : 0.014472 d : 0.058254
dxz : 0.008350
dyz : 0.011178
dx2y2 : 0.013183
dxy : 0.011071
f0 : 0.000133 f : 0.001584
f+1 : 0.000171
f-1 : 0.000334
f+2 : 0.000290
f-2 : 0.000235
f+3 : 0.000167
f-3 : 0.000254
24 H s : 0.813055 s : 0.813055
pz : 0.070492 p : 0.239234
px : 0.109844
py : 0.058898
dz2 : 0.006858 d : 0.058127
dxz : 0.017001
dyz : 0.002194
dx2y2 : 0.012707
dxy : 0.019368
f0 : 0.000118 f : 0.001600
f+1 : 0.000321
f-1 : 0.000028
f+2 : 0.000264
f-2 : 0.000133
f+3 : 0.000297
f-3 : 0.000439
25 H s : 0.805456 s : 0.805456
pz : 0.069769 p : 0.247827
px : 0.090815
py : 0.087243
dz2 : 0.005821 d : 0.058528
dxz : 0.008297
dyz : 0.011257
dx2y2 : 0.020768
dxy : 0.012385
f0 : 0.000149 f : 0.001593
f+1 : 0.000127
f-1 : 0.000166
f+2 : 0.000066
f-2 : 0.000311
f+3 : 0.000340
f-3 : 0.000434
*****************************
* 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 6.0768 6.0000 -0.0768 3.9054 3.9054 0.0000
1 C 6.2013 6.0000 -0.2013 3.8849 3.8849 -0.0000
2 C 6.1839 6.0000 -0.1839 3.7775 3.7775 -0.0000
3 C 5.9722 6.0000 0.0278 3.7040 3.7040 0.0000
4 C 6.1533 6.0000 -0.1533 3.9282 3.9282 -0.0000
5 C 6.2397 6.0000 -0.2397 3.9201 3.9201 -0.0000
6 C 6.1575 6.0000 -0.1575 3.8625 3.8625 0.0000
7 C 6.1254 6.0000 -0.1254 3.9398 3.9398 0.0000
8 C 6.2250 6.0000 -0.2250 3.9157 3.9157 -0.0000
9 C 6.2581 6.0000 -0.2581 3.9356 3.9356 -0.0000
10 H 0.9123 1.0000 0.0877 1.0233 1.0233 0.0000
11 H 0.9134 1.0000 0.0866 1.0195 1.0195 -0.0000
12 H 0.8786 1.0000 0.1214 1.0053 1.0053 -0.0000
13 H 0.8815 1.0000 0.1185 1.0137 1.0137 -0.0000
14 H 0.9008 1.0000 0.0992 1.0322 1.0322 0.0000
15 H 0.8789 1.0000 0.1211 1.0005 1.0005 0.0000
16 H 0.9134 1.0000 0.0866 1.0427 1.0427 -0.0000
17 H 0.9008 1.0000 0.0992 1.0279 1.0279 -0.0000
18 H 0.9129 1.0000 0.0871 1.0490 1.0490 -0.0000
19 H 0.8930 1.0000 0.1070 1.0342 1.0342 -0.0000
20 H 0.9062 1.0000 0.0938 1.0190 1.0190 0.0000
21 H 0.9089 1.0000 0.0911 1.0248 1.0248 0.0000
22 H 0.8960 1.0000 0.1040 1.0223 1.0223 -0.0000
23 H 0.9110 1.0000 0.0890 1.0427 1.0427 -0.0000
24 H 0.8899 1.0000 0.1101 1.0185 1.0185 -0.0000
25 H 0.9091 1.0000 0.0909 1.0392 1.0392 -0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 0.9978 B( 0-C , 9-C ) : 1.8747 B( 0-C , 10-H ) : 0.9816
B( 1-C , 2-C ) : 0.9025 B( 1-C , 11-H ) : 0.9695 B( 1-C , 12-H ) : 0.9593
B( 2-C , 3-C ) : 0.8474 B( 2-C , 13-H ) : 0.9743 B( 2-C , 14-H ) : 0.9741
B( 3-C , 4-C ) : 0.9881 B( 3-C , 6-C ) : 0.9017 B( 3-C , 15-H ) : 0.9666
B( 4-C , 5-C ) : 1.8437 B( 4-C , 16-H ) : 0.9972 B( 5-C , 17-H ) : 0.9963
B( 5-C , 18-H ) : 0.9981 B( 6-C , 7-C ) : 0.9991 B( 6-C , 19-H ) : 0.9694
B( 6-C , 20-H ) : 0.9776 B( 7-C , 8-C ) : 1.8516 B( 7-C , 21-H ) : 0.9904
B( 8-C , 22-H ) : 0.9857 B( 8-C , 23-H ) : 0.9940 B( 9-C , 24-H ) : 0.9823
B( 9-C , 25-H ) : 0.9901
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 1 min 49 sec
Total time .... 109.806 sec
Sum of individual times .... 107.318 sec ( 97.7%)
SCF preparation .... 0.833 sec ( 0.8%)
Fock matrix formation .... 92.262 sec ( 84.0%)
Startup .... 0.357 sec ( 0.4% of F)
Split-RI-J .... 74.974 sec ( 81.3% of F)
XC integration .... 19.106 sec ( 20.7% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 2.289 sec ( 12.0% of XC)
Density eval. .... 6.407 sec ( 33.5% of XC)
XC-Functional eval. .... 0.078 sec ( 0.4% of XC)
XC-Potential eval. .... 8.143 sec ( 42.6% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 1.326 sec ( 1.2%)
Total Energy calculation .... 0.526 sec ( 0.5%)
Population analysis .... 0.334 sec ( 0.3%)
Orbital Transformation .... 2.316 sec ( 2.1%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 6.298 sec ( 5.7%)
SOSCF solution .... 3.423 sec ( 3.1%)
Finished LeanSCF after 109.9 sec
Maximum memory used throughout the entire LEANSCF-calculation: 228.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY INTEGRAL CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 26
Number of basis functions ... 1538
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 ( 16 nuclei)
Contact density integrals ... NO ( 0 nuclei)
Nucleus-orbit integrals ... YES ( 16 nuclei)
Geometric perturbations ... NO ( 26 nuclei)
Choice of electric origin ... Center of mass
Position of electric origin ... ( -0.0487, -0.0414, -0.0130)
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 ( 5.8 sec)
Calculating integrals ... SD/FC/EFG integrals done ( 5.0 sec)
Property integrals calculated in 11.1 sec
Maximum memory used throughout the entire PROPINT-calculation: 238.4 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -390.249243001079
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF RESPONSE CALCULATION
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 26
Number of basis functions ... 1538
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 ... -0.048741 -0.041408 -0.013015
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Nuclear geometric perturbations ... NO ( 78 perturbations)
Nucleus-orbit perturbations ... YES ( 39 perturbations)
Spin-dipole/Fermi contact perturbations ... YES ( 91 perturbations)
Total number of real perturbations ... 0
Total number of imaginary perturbations ... 39
Total number of triplet perturbations ... 91
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 ... 1538
Dimension of the CPSCF-problem ... 57000
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 39
Perturbation type ... IMAGINARY
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 3.2412e-17 ( 2.6 sec 39/ 39 done)
CP-SCF equations solved in 2.6 sec
Response densities calculated in 1.7 sec
*************************
* TRIPLET PERTURBATIONS *
*************************
-------------------
SHARK CP-SCF DRIVER
-------------------
Dimension of the orbital basis ... 1538
Dimension of the CPSCF-problem ... 57000
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 91
Perturbation type ... TRIPLET
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 6.9292e-01 ( 34.1 sec 0/ 91 done)
ITERATION 1: ||err||_max = 8.3533e-02 ( 33.1 sec 0/ 91 done)
ITERATION 2: ||err||_max = 2.2544e-02 ( 33.2 sec 0/ 91 done)
ITERATION 3: ||err||_max = 2.1204e-03 ( 33.6 sec 4/ 91 done)
ITERATION 4: ||err||_max = 2.6905e-04 ( 31.8 sec 79/ 91 done)
ITERATION 5: ||err||_max = 2.6352e-05 ( 4.5 sec 91/ 91 done)
CP-SCF equations solved in 170.3 sec
Response densities calculated in 0.0 sec
Maximum memory used throughout the entire SCFRESP-calculation: 3499.0 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 26
Number of basis functions ... 1538
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 ... -0.048741 -0.041408 -0.013015
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 ( 16 nuclei, 86 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 : -390.2492430010787530 Eh
Basis : AO
X Y Z
Electronic contribution: -0.800643049 -0.690461780 -0.021964043
Nuclear contribution : 0.686793192 0.583457362 0.183386578
-----------------------------------------
Total Dipole Moment : -0.113849857 -0.107004418 0.161422535
-----------------------------------------
Magnitude (a.u.) : 0.224652999
Magnitude (Debye) : 0.571022545
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.046223 0.027582 0.018839
Rotational constants in MHz : 1385.716433 826.878722 564.778290
Dipole components along the rotational axes:
x,y,z [a.u.] : -0.090799 -0.170759 0.114306
x,y,z [Debye]: -0.230793 -0.434034 0.290544
Dipole moment calculation done in 0.1 sec
-----------------------------------------------------------------------
NMR SPIN-SPIN COUPLING CONSTANTS
================================
Number of nuclear pairs to calculate something: 86
----
Number of nuclear pairs to calculate DSO terms: 86
Number of nuclear pairs to calculate PSO terms: 86
Number of nuclear pairs to calculate FC terms: 86
Number of nuclear pairs to calculate SD terms: 86
Number of nuclear pairs to calculate SD/FC terms: 86
-----------------------------------------------------------------------
Performing DSO num. integration ... done ( 0.4 sec)
Processing PSO nuclear pairs ... done ( 3.0 sec)
Processing SD/FC nuclear pairs ... done ( 5.9 sec)
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 11
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5112
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.3904 -1.7988 -0.2418
1.3454 -1.9888 -0.0319
-5.8546 2.3287 -0.2536
Paramagnetic contribution to J (Hz):
-0.8392 1.7183 -0.3329
-1.3762 1.5919 0.0908
5.2678 -2.3238 0.1445
Fermi-contact contribution to J (Hz):
3.9131 0.0000 0.0000
0.0000 3.9131 0.0000
0.0000 0.0000 3.9131
Spin-dipolar contribution to J (Hz):
0.1672 -0.0428 0.0143
-0.0088 0.0421 -0.1778
-0.0908 -0.0022 0.1331
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0513 -0.5306 -0.0919
-0.5306 0.1024 0.4749
-0.0919 0.4749 -0.0512
Total spin-spin coupling tensor J (Hz):
4.5802 -0.6538 -0.6522
-0.5703 3.6606 0.3559
-0.7695 0.4776 3.8859
Diagonalized JT*J matrix:
J[10,11](DSO) -1.926 -2.244 3.318 iso= -0.284
J[10,11](PSO) 1.678 1.816 -2.597 iso= 0.299
J[10,11](FC) 3.913 3.913 3.913 iso= 3.913
J[10,11](SD) 0.125 0.070 0.148 iso= 0.114
J[10,11](SD/FC) -0.460 -0.107 0.566 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,11](Total) 3.330 3.448 5.348 iso= 4.042
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5256
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.1244 -1.8208 0.6533
4.8719 -2.7201 0.2923
1.7334 -0.0611 -1.2901
Paramagnetic contribution to J (Hz):
-2.3020 2.0658 -0.5647
-4.6094 2.3591 -0.3347
-1.6673 0.0816 0.8804
Fermi-contact contribution to J (Hz):
3.7335 0.0000 0.0000
0.0000 3.7335 0.0000
0.0000 0.0000 3.7335
Spin-dipolar contribution to J (Hz):
0.1686 -0.0639 -0.0267
0.1043 0.1664 0.0927
-0.0081 -0.0451 -0.0242
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1840 -0.3755 0.5686
-0.3755 -0.3473 0.0249
0.5686 0.0249 0.1630
Total spin-spin coupling tensor J (Hz):
4.9086 -0.1945 0.6305
-0.0087 3.1917 0.0752
0.6266 0.0004 3.4626
Diagonalized JT*J matrix:
J[10,12](DSO) -1.733 -2.344 3.191 iso= -0.295
J[10,12](PSO) 1.522 1.912 -2.497 iso= 0.313
J[10,12](FC) 3.734 3.734 3.734 iso= 3.734
J[10,12](SD) 0.100 0.080 0.131 iso= 0.104
J[10,12](SD/FC) -0.488 -0.100 0.588 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,12](Total) 3.135 3.282 5.147 iso= 3.854
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8610
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.3526 -1.8346 0.5770
-1.5459 -1.5756 -0.1306
2.3834 -1.1400 -2.0658
Paramagnetic contribution to J (Hz):
0.4391 1.6611 -0.4997
1.4548 1.5020 0.1430
-2.3200 1.1286 1.9223
Fermi-contact contribution to J (Hz):
-0.5873 0.0000 0.0000
0.0000 -0.5873 0.0000
0.0000 0.0000 -0.5873
Spin-dipolar contribution to J (Hz):
-0.0660 0.0067 -0.0157
0.0042 -0.0246 0.0162
0.0118 0.0226 -0.0034
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1571 0.1483 -0.0662
0.1483 0.1646 0.0982
-0.0662 0.0982 -0.0073
Total spin-spin coupling tensor J (Hz):
-0.7238 -0.0185 -0.0046
0.0615 -0.5209 0.1269
0.0090 0.1094 -0.7415
Diagonalized JT*J matrix:
J[10,13](DSO) -2.196 -0.720 -1.078 iso= -1.331
J[10,13](PSO) 2.104 0.787 0.973 iso= 1.288
J[10,13](FC) -0.587 -0.587 -0.587 iso= -0.587
J[10,13](SD) -0.007 -0.065 -0.022 iso= -0.031
J[10,13](SD/FC) 0.219 -0.140 -0.079 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,13](Total) -0.468 -0.725 -0.793 iso= -0.662
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8494
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.0888 -1.4877 0.3207
-2.9877 -0.5389 0.0355
-1.1105 0.9059 -2.3912
Paramagnetic contribution to J (Hz):
1.1416 1.2917 -0.3108
2.8404 0.4770 -0.0458
1.0704 -0.8616 2.2738
Fermi-contact contribution to J (Hz):
-0.5690 0.0000 0.0000
0.0000 -0.5690 0.0000
0.0000 0.0000 -0.5690
Spin-dipolar contribution to J (Hz):
-0.0566 0.0214 0.0310
0.0050 -0.0365 0.0151
0.0123 0.0043 -0.0038
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1143 0.1255 0.0360
0.1255 -0.0680 -0.1282
0.0360 -0.1282 0.1825
Total spin-spin coupling tensor J (Hz):
-0.6870 -0.0492 0.0769
-0.0168 -0.7354 -0.1234
0.0082 -0.0796 -0.5078
Diagonalized JT*J matrix:
J[10,14](DSO) -2.127 -0.623 -1.269 iso= -1.340
J[10,14](PSO) 2.042 0.695 1.156 iso= 1.297
J[10,14](FC) -0.569 -0.569 -0.569 iso= -0.569
J[10,14](SD) -0.011 -0.066 -0.021 iso= -0.032
J[10,14](SD/FC) 0.207 -0.132 -0.074 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,14](Total) -0.458 -0.695 -0.777 iso= -0.643
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8927
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.2880 -0.8776 0.0370
0.0846 -1.2285 0.0032
-1.8377 0.6445 -0.9579
Paramagnetic contribution to J (Hz):
-0.1716 0.8422 -0.1013
-0.1052 1.1808 0.0090
1.7877 -0.6308 0.9153
Fermi-contact contribution to J (Hz):
0.0366 0.0000 0.0000
0.0000 0.0366 0.0000
0.0000 0.0000 0.0366
Spin-dipolar contribution to J (Hz):
0.0016 -0.0068 0.0016
0.0150 -0.0025 -0.0028
0.0031 0.0096 0.0038
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0413 -0.0095 0.0352
-0.0095 0.0471 0.0361
0.0352 0.0361 -0.0058
Total spin-spin coupling tensor J (Hz):
0.1133 -0.0518 -0.0275
-0.0151 0.0334 0.0454
-0.0116 0.0594 -0.0079
Diagonalized JT*J matrix:
J[10,15](DSO) -1.352 -1.127 0.581 iso= -0.633
J[10,15](PSO) 1.291 1.104 -0.471 iso= 0.642
J[10,15](FC) 0.037 0.037 0.037 iso= 0.037
J[10,15](SD) 0.003 0.002 -0.003 iso= 0.001
J[10,15](SD/FC) -0.001 0.011 -0.010 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,15](Total) -0.022 0.027 0.134 iso= 0.046
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 24
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4368
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.2655 4.8964 -1.9533
-1.5387 2.1434 -1.4204
1.0754 -2.7789 -0.4779
Paramagnetic contribution to J (Hz):
2.1898 -4.6357 1.9539
2.2910 -1.6447 0.7929
-1.3070 2.2561 0.2775
Fermi-contact contribution to J (Hz):
11.4424 0.0000 0.0000
0.0000 11.4424 0.0000
0.0000 0.0000 11.4424
Spin-dipolar contribution to J (Hz):
0.0011 0.4140 -0.2318
-0.3610 0.1011 -0.0533
0.1325 -0.2174 -0.1006
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1948 -0.1339 0.0509
-0.1339 -0.2129 0.1866
0.0509 0.1866 0.0185
Total spin-spin coupling tensor J (Hz):
10.5627 0.5408 -0.1803
0.2574 11.8294 -0.4941
-0.0482 -0.5537 11.1599
Diagonalized JT*J matrix:
J[10,24](DSO) -3.753 -1.562 3.715 iso= -0.533
J[10,24](PSO) 2.526 1.066 -2.769 iso= 0.274
J[10,24](FC) 11.442 11.442 11.442 iso= 11.442
J[10,24](SD) -0.005 -0.175 0.181 iso= 0.001
J[10,24](SD/FC) 0.235 0.119 -0.353 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,24](Total) 10.445 10.891 12.216 iso= 11.184
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 25
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1093
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-4.5434 -2.4481 1.0257
-3.3268 -0.1135 -1.6383
1.4368 -1.8182 -4.5202
Paramagnetic contribution to J (Hz):
3.6834 2.7754 -1.0620
3.4639 0.1411 1.4560
-1.3832 1.5958 4.3148
Fermi-contact contribution to J (Hz):
18.6332 0.0000 0.0000
0.0000 18.6332 0.0000
0.0000 0.0000 18.6332
Spin-dipolar contribution to J (Hz):
0.3717 0.0456 -0.1138
0.0953 0.2193 -0.1495
-0.1352 -0.1396 0.0371
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.2543 -0.9232 0.4736
-0.9232 -0.3267 0.5567
0.4736 0.5567 0.0728
Total spin-spin coupling tensor J (Hz):
18.3991 -0.5503 0.3235
-0.6908 18.5533 0.2250
0.3920 0.1947 18.5377
Diagonalized JT*J matrix:
J[10,25](DSO) -5.234 -5.077 1.134 iso= -3.059
J[10,25](PSO) 5.076 4.779 -1.715 iso= 2.713
J[10,25](FC) 18.633 18.633 18.633 iso= 18.633
J[10,25](SD) 0.461 -0.057 0.224 iso= 0.209
J[10,25](SD/FC) -1.276 0.436 0.840 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,25](Total) 17.661 18.713 19.116 iso= 18.497
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7543
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.0543 0.0805 3.6916
1.3480 -4.7642 11.2710
1.4057 0.6551 5.7638
Paramagnetic contribution to J (Hz):
3.8531 0.3388 -2.9462
-0.8649 4.6767 -9.7536
-0.8044 0.2535 -3.6134
Fermi-contact contribution to J (Hz):
-21.2015 0.0000 0.0000
0.0000 -21.2015 0.0000
0.0000 0.0000 -21.2015
Spin-dipolar contribution to J (Hz):
-0.2165 0.2299 0.2018
0.2985 0.8000 0.3065
-0.0281 -0.4723 0.7581
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
3.5691 -1.6147 -0.3499
-1.6147 -1.9305 0.5723
-0.3499 0.5723 -1.6383
Total spin-spin coupling tensor J (Hz):
-19.0500 -0.9655 0.5972
-0.8331 -22.4195 2.3962
0.2233 1.0086 -19.9312
Diagonalized JT*J matrix:
J[11,12](DSO) -5.459 8.925 -7.520 iso= -1.352
J[11,12](PSO) 4.081 -6.092 6.927 iso= 1.639
J[11,12](FC) -21.201 -21.201 -21.201 iso= -21.201
J[11,12](SD) -0.288 0.739 0.891 iso= 0.447
J[11,12](SD/FC) 4.043 -1.445 -2.598 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,12](Total) -18.824 -19.075 -23.502 iso= -20.467
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0976
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-4.7942 -0.8097 2.1509
-0.9098 -3.0708 -2.8264
2.3220 -2.8479 0.6564
Paramagnetic contribution to J (Hz):
4.6515 0.5782 -1.8027
0.6833 3.0456 2.4624
-1.9776 2.4718 -0.4655
Fermi-contact contribution to J (Hz):
14.0050 0.0000 0.0000
0.0000 14.0050 0.0000
0.0000 0.0000 14.0050
Spin-dipolar contribution to J (Hz):
0.0432 0.0451 -0.0467
0.0409 0.0030 0.0286
-0.0493 0.0233 0.0137
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.4291 0.5509 -0.1160
0.5509 -0.1865 0.1541
-0.1160 0.1541 0.6155
Total spin-spin coupling tensor J (Hz):
13.4764 0.3645 0.1855
0.3653 13.7963 -0.1812
0.1791 -0.1988 14.8250
Diagonalized JT*J matrix:
J[11,13](DSO) -4.425 -4.545 1.762 iso= -2.403
J[11,13](PSO) 4.381 4.256 -1.406 iso= 2.411
J[11,13](FC) 14.005 14.005 14.005 iso= 14.005
J[11,13](SD) 0.008 0.055 -0.003 iso= 0.020
J[11,13](SD/FC) -0.771 0.260 0.511 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,13](Total) 13.197 14.031 14.870 iso= 14.033
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5407
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.1081 -0.2917 1.1806
-2.3908 3.4059 -5.3668
-0.4074 0.7464 -1.7009
Paramagnetic contribution to J (Hz):
1.8643 -0.0808 -1.0102
1.9843 -2.8605 5.0278
0.5207 -1.0664 1.4127
Fermi-contact contribution to J (Hz):
3.6722 0.0000 0.0000
0.0000 3.6722 0.0000
0.0000 0.0000 3.6722
Spin-dipolar contribution to J (Hz):
0.0371 -0.0718 -0.0013
-0.0592 0.1284 -0.0526
0.0798 0.0623 0.0977
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2818 0.1639 -0.0308
0.1639 0.3430 -0.2349
-0.0308 -0.2349 -0.0613
Total spin-spin coupling tensor J (Hz):
3.1836 -0.2805 0.1383
-0.3017 4.6891 -0.6265
0.1623 -0.4926 3.4205
Diagonalized JT*J matrix:
J[11,14](DSO) -2.339 -2.645 4.581 iso= -0.134
J[11,14](PSO) 1.973 2.247 -3.804 iso= 0.139
J[11,14](FC) 3.672 3.672 3.672 iso= 3.672
J[11,14](SD) 0.014 0.104 0.145 iso= 0.088
J[11,14](SD/FC) -0.211 -0.155 0.366 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,14](Total) 3.110 3.223 4.960 iso= 3.764
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5348
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.4924 -1.2582 2.4723
0.1551 1.7648 -0.1949
-3.2288 1.3565 0.3518
Paramagnetic contribution to J (Hz):
-2.8323 1.0083 -2.5270
-0.3924 -2.0626 0.2180
3.0603 -1.2975 -0.6965
Fermi-contact contribution to J (Hz):
-0.2659 0.0000 0.0000
0.0000 -0.2659 0.0000
0.0000 0.0000 -0.2659
Spin-dipolar contribution to J (Hz):
0.0516 0.0112 -0.0868
-0.0450 -0.0100 0.0168
0.0745 -0.0282 0.0305
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.6067 -0.1915 -0.0855
-0.1915 -0.1617 0.1396
-0.0855 0.1396 -0.4451
Total spin-spin coupling tensor J (Hz):
1.0524 -0.4301 -0.2270
-0.4738 -0.7354 0.1794
-0.1796 0.1705 -1.0251
Diagonalized JT*J matrix:
J[11,15](DSO) 1.736 0.496 3.377 iso= 1.870
J[11,15](PSO) -2.082 -0.749 -2.761 iso= -1.864
J[11,15](FC) -0.266 -0.266 -0.266 iso= -0.266
J[11,15](SD) -0.012 0.030 0.054 iso= 0.024
J[11,15](SD/FC) -0.162 -0.374 0.536 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,15](Total) -0.785 -0.862 0.940 iso= -0.236
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0558
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.0537 -0.5350 1.8537
0.3502 -2.1170 0.4928
2.2253 -0.2430 0.4204
Paramagnetic contribution to J (Hz):
1.1420 0.5649 -1.7172
-0.3388 1.9892 -0.4873
-2.0575 0.2659 -0.4057
Fermi-contact contribution to J (Hz):
-0.0139 0.0000 0.0000
0.0000 -0.0139 0.0000
0.0000 0.0000 -0.0139
Spin-dipolar contribution to J (Hz):
-0.0163 -0.0064 -0.0305
0.0099 -0.0339 0.0025
-0.0038 -0.0082 -0.0032
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2072 -0.0536 -0.0254
-0.0536 0.0664 -0.0223
-0.0254 -0.0223 0.1408
Total spin-spin coupling tensor J (Hz):
-0.1491 -0.0300 0.0806
-0.0322 -0.1091 -0.0142
0.1387 -0.0075 0.1384
Diagonalized JT*J matrix:
J[11,16](DSO) -2.051 -0.996 0.297 iso= -0.917
J[11,16](PSO) 1.924 0.924 -0.122 iso= 0.909
J[11,16](FC) -0.014 -0.014 -0.014 iso= -0.014
J[11,16](SD) -0.031 0.003 -0.026 iso= -0.018
J[11,16](SD/FC) 0.071 0.125 -0.197 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,16](Total) -0.101 0.043 -0.062 iso= -0.040
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7132
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.2229 0.0057 1.1253
1.4897 -0.8369 1.1503
0.6598 0.2387 -0.6194
Paramagnetic contribution to J (Hz):
0.2724 0.0631 -1.0984
-1.4065 0.8157 -1.1106
-0.6175 -0.2076 0.5595
Fermi-contact contribution to J (Hz):
0.0104 0.0000 0.0000
0.0000 0.0104 0.0000
0.0000 0.0000 0.0104
Spin-dipolar contribution to J (Hz):
0.0014 0.0086 -0.0190
-0.0002 -0.0058 -0.0181
0.0123 0.0090 0.0015
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0693 -0.0343 0.0276
-0.0343 0.0091 0.0203
0.0276 0.0203 0.0603
Total spin-spin coupling tensor J (Hz):
-0.0081 0.0431 0.0355
0.0487 -0.0076 0.0419
0.0821 0.0604 0.0122
Diagonalized JT*J matrix:
J[11,17](DSO) -1.235 -1.316 0.871 iso= -0.560
J[11,17](PSO) 1.159 1.249 -0.760 iso= 0.549
J[11,17](FC) 0.010 0.010 0.010 iso= 0.010
J[11,17](SD) 0.005 -0.008 -0.000 iso= -0.001
J[11,17](SD/FC) 0.027 0.015 -0.042 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,17](Total) -0.034 -0.049 0.079 iso= -0.001
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7585
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.3591 -0.1932 1.2517
1.0766 0.4618 0.9269
-1.5241 -0.3722 0.0086
Paramagnetic contribution to J (Hz):
-1.2050 0.3252 -1.2772
-0.9286 -0.5144 -0.9182
1.4928 0.3636 -0.1324
Fermi-contact contribution to J (Hz):
0.0234 0.0000 0.0000
0.0000 0.0234 0.0000
0.0000 0.0000 0.0234
Spin-dipolar contribution to J (Hz):
0.0128 0.0092 0.0123
0.0099 0.0186 -0.0128
0.0128 -0.0045 0.0141
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0912 0.0483 -0.0102
0.0483 -0.0263 0.0002
-0.0102 0.0002 -0.0648
Total spin-spin coupling tensor J (Hz):
0.2815 0.1894 -0.0235
0.2061 -0.0369 -0.0038
-0.0287 -0.0130 -0.1511
Diagonalized JT*J matrix:
J[11,18](DSO) 0.366 -0.075 1.539 iso= 0.610
J[11,18](PSO) -0.484 -0.054 -1.314 iso= -0.617
J[11,18](FC) 0.023 0.023 0.023 iso= 0.023
J[11,18](SD) 0.007 0.018 0.020 iso= 0.015
J[11,18](SD/FC) -0.042 -0.066 0.108 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,18](Total) -0.130 -0.153 0.377 iso= 0.031
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8317
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.6574 -1.0751 1.4292
-0.2679 -1.1797 -0.3625
-0.6186 0.3288 -1.4481
Paramagnetic contribution to J (Hz):
-0.5411 1.0078 -1.4244
0.1973 1.1398 0.3719
0.6511 -0.3290 1.3672
Fermi-contact contribution to J (Hz):
-0.0675 0.0000 0.0000
0.0000 -0.0675 0.0000
0.0000 0.0000 -0.0675
Spin-dipolar contribution to J (Hz):
0.0063 -0.0066 -0.0023
0.0024 0.0054 0.0044
0.0005 -0.0038 0.0064
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0148 0.0384 0.0045
0.0384 0.0022 0.0351
0.0045 0.0351 -0.0171
Total spin-spin coupling tensor J (Hz):
0.0699 -0.0355 0.0069
-0.0297 -0.0998 0.0489
0.0375 0.0311 -0.1592
Diagonalized JT*J matrix:
J[11,19](DSO) -0.038 -0.358 -1.574 iso= -0.657
J[11,19](PSO) 0.076 0.403 1.487 iso= 0.655
J[11,19](FC) -0.068 -0.068 -0.068 iso= -0.068
J[11,19](SD) 0.004 0.008 0.006 iso= 0.006
J[11,19](SD/FC) 0.044 -0.012 -0.031 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,19](Total) 0.019 -0.028 -0.180 iso= -0.063
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2929
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.2324 -0.5969 1.1202
-1.6488 0.6134 -1.2253
-0.8247 0.6358 -0.9945
Paramagnetic contribution to J (Hz):
0.2820 0.4702 -1.1118
1.5287 -0.5986 1.2159
0.8346 -0.6497 0.8966
Fermi-contact contribution to J (Hz):
0.0701 0.0000 0.0000
0.0000 0.0701 0.0000
0.0000 0.0000 0.0701
Spin-dipolar contribution to J (Hz):
0.0064 -0.0028 -0.0019
-0.0012 -0.0001 0.0051
0.0002 -0.0025 -0.0003
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0480 -0.0245 0.0177
-0.0245 0.0681 -0.0184
0.0177 -0.0184 -0.0201
Total spin-spin coupling tensor J (Hz):
0.0781 -0.1540 0.0243
-0.1459 0.1529 -0.0228
0.0278 -0.0349 -0.0482
Diagonalized JT*J matrix:
J[11,20](DSO) -1.024 -1.016 1.426 iso= -0.204
J[11,20](PSO) 0.940 0.919 -1.279 iso= 0.193
J[11,20](FC) 0.070 0.070 0.070 iso= 0.070
J[11,20](SD) 0.002 0.000 0.004 iso= 0.002
J[11,20](SD/FC) -0.027 -0.027 0.054 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,20](Total) -0.038 -0.053 0.274 iso= 0.061
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 24
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1682
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.4472 1.4638 -2.6168
0.5506 -1.8966 -1.2914
-0.5524 -0.6487 -1.0997
Paramagnetic contribution to J (Hz):
1.4606 -1.3457 2.4969
-0.4840 1.8687 1.2204
0.4366 0.5591 1.0832
Fermi-contact contribution to J (Hz):
-2.5746 0.0000 0.0000
0.0000 -2.5746 0.0000
0.0000 0.0000 -2.5746
Spin-dipolar contribution to J (Hz):
0.0239 -0.0178 -0.0223
-0.0103 0.0205 -0.0131
-0.0310 0.0259 -0.0124
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.5517 -0.3202 0.2584
-0.3202 0.5845 -0.2379
0.2584 -0.2379 -0.0327
Total spin-spin coupling tensor J (Hz):
-3.0891 -0.2199 0.1161
-0.2639 -1.9975 -0.3219
0.1115 -0.3017 -2.6361
Diagonalized JT*J matrix:
J[11,24](DSO) -1.722 -1.985 -0.737 iso= -1.481
J[11,24](PSO) 1.700 1.904 0.808 iso= 1.471
J[11,24](FC) -2.575 -2.575 -2.575 iso= -2.575
J[11,24](SD) 0.013 -0.005 0.024 iso= 0.011
J[11,24](SD/FC) 0.769 -0.102 -0.666 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,24](Total) -1.815 -2.763 -3.145 iso= -2.574
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 25
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6443
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.1120 0.0854 -0.4259
0.7953 -0.3030 -3.2788
-0.2385 -1.0614 -0.2238
Paramagnetic contribution to J (Hz):
2.9501 0.0338 0.3361
-0.7088 0.3933 3.0867
0.1832 0.8427 0.2355
Fermi-contact contribution to J (Hz):
-2.7179 0.0000 0.0000
0.0000 -2.7179 0.0000
0.0000 0.0000 -2.7179
Spin-dipolar contribution to J (Hz):
-0.0333 -0.0200 -0.0079
0.0154 -0.0263 -0.0146
0.0567 0.0651 -0.0286
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0084 0.4353 -0.2127
0.4353 -0.1794 -0.1649
-0.2127 -0.1649 0.1879
Total spin-spin coupling tensor J (Hz):
-2.9215 0.5345 -0.3105
0.5372 -2.8333 -0.3717
-0.2114 -0.3185 -2.5469
Diagonalized JT*J matrix:
J[11,25](DSO) 1.014 -2.318 -2.335 iso= -1.213
J[11,25](PSO) -0.763 2.160 2.183 iso= 1.193
J[11,25](FC) -2.718 -2.718 -2.718 iso= -2.718
J[11,25](SD) -0.064 0.004 -0.028 iso= -0.029
J[11,25](SD/FC) 0.531 -0.012 -0.519 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,25](Total) -2.000 -2.884 -3.418 iso= -2.767
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5491
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.1767 -2.2461 -0.3498
-0.6081 3.4468 0.6085
1.3478 -5.3886 -1.4028
Paramagnetic contribution to J (Hz):
1.9357 1.8525 0.4538
0.2275 -2.9128 -0.9376
-1.1824 5.0555 1.1362
Fermi-contact contribution to J (Hz):
3.5005 0.0000 0.0000
0.0000 3.5005 0.0000
0.0000 0.0000 3.5005
Spin-dipolar contribution to J (Hz):
0.0456 -0.0613 0.0890
-0.0601 0.1291 0.0593
0.0037 -0.0650 0.0922
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2951 0.1650 -0.0470
0.1650 0.3027 -0.2677
-0.0470 -0.2677 -0.0076
Total spin-spin coupling tensor J (Hz):
3.0100 -0.2898 0.1460
-0.2757 4.4662 -0.5375
0.1221 -0.6658 3.3185
Diagonalized JT*J matrix:
J[12,13](DSO) -2.474 -2.401 4.743 iso= -0.044
J[12,13](PSO) 2.124 2.015 -3.980 iso= 0.053
J[12,13](FC) 3.500 3.500 3.500 iso= 3.500
J[12,13](SD) 0.019 0.099 0.148 iso= 0.089
J[12,13](SD/FC) -0.216 -0.151 0.367 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,13](Total) 2.953 3.062 4.779 iso= 3.598
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0945
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.6795 -0.3752 -0.2063
-0.6335 2.1952 2.0456
-0.3087 2.2439 -3.7541
Paramagnetic contribution to J (Hz):
5.3761 0.1417 0.1494
0.3832 -1.6459 -1.8480
0.2531 -2.0373 3.5147
Fermi-contact contribution to J (Hz):
14.0106 0.0000 0.0000
0.0000 14.0106 0.0000
0.0000 0.0000 14.0106
Spin-dipolar contribution to J (Hz):
0.0605 0.0482 -0.0028
0.0479 -0.0361 -0.0103
-0.0048 -0.0126 0.0308
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.3495 0.6605 0.0103
0.6605 -0.0808 0.2464
0.0103 0.2464 0.4303
Total spin-spin coupling tensor J (Hz):
13.4182 0.4752 -0.0494
0.4581 14.4430 0.4337
-0.0502 0.4404 14.2323
Diagonalized JT*J matrix:
J[12,14](DSO) -4.399 -4.467 1.628 iso= -2.413
J[12,14](PSO) 4.358 4.175 -1.288 iso= 2.415
J[12,14](FC) 14.011 14.011 14.011 iso= 14.011
J[12,14](SD) 0.009 0.050 -0.003 iso= 0.018
J[12,14](SD/FC) -0.785 0.261 0.524 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,14](Total) 13.193 14.029 14.871 iso= 14.031
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0833
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.8027 -2.3678 -1.2540
-0.0928 -0.5465 0.3023
-2.6446 3.1363 1.2813
Paramagnetic contribution to J (Hz):
0.9218 2.1544 0.9937
-0.1075 0.4010 -0.1654
2.3658 -2.9798 -1.3186
Fermi-contact contribution to J (Hz):
-0.2405 0.0000 0.0000
0.0000 -0.2405 0.0000
0.0000 0.0000 -0.2405
Spin-dipolar contribution to J (Hz):
0.0072 -0.0078 -0.0239
-0.0053 -0.0034 0.0095
-0.0135 0.0314 0.0272
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2275 0.0010 -0.0289
0.0010 0.0166 0.1351
-0.0289 0.1351 0.2109
Total spin-spin coupling tensor J (Hz):
-0.3418 -0.2202 -0.3131
-0.2045 -0.3728 0.2815
-0.3212 0.3230 -0.0397
Diagonalized JT*J matrix:
J[12,15](DSO) 3.476 -1.744 -1.800 iso= -0.023
J[12,15](PSO) -3.132 1.586 1.549 iso= 0.001
J[12,15](FC) -0.240 -0.240 -0.240 iso= -0.240
J[12,15](SD) 0.047 -0.010 -0.006 iso= 0.010
J[12,15](SD/FC) 0.187 -0.119 -0.068 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,15](Total) 0.338 -0.527 -0.566 iso= -0.251
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.9531
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.7418 -2.0360 -0.3860
-0.0621 0.3448 -0.0916
3.1657 -1.4304 0.9743
Paramagnetic contribution to J (Hz):
-1.3651 1.9284 0.5862
0.0092 -0.5820 0.0705
-2.9243 1.3914 -1.0896
Fermi-contact contribution to J (Hz):
0.0076 0.0000 0.0000
0.0000 0.0076 0.0000
0.0000 0.0000 0.0076
Spin-dipolar contribution to J (Hz):
0.0105 -0.0209 -0.0168
-0.0364 -0.0557 -0.0086
0.0087 0.0200 0.0512
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0213 -0.1199 0.2055
-0.1199 -0.0304 -0.1231
0.2055 -0.1231 0.0517
Total spin-spin coupling tensor J (Hz):
0.3735 -0.2485 0.3889
-0.2092 -0.3156 -0.1529
0.4556 -0.1422 -0.0049
Diagonalized JT*J matrix:
J[12,16](DSO) -0.022 -0.171 3.255 iso= 1.020
J[12,16](PSO) -0.163 -0.056 -2.817 iso= -1.012
J[12,16](FC) 0.008 0.008 0.008 iso= 0.008
J[12,16](SD) 0.043 -0.060 0.023 iso= 0.002
J[12,16](SD/FC) -0.139 -0.106 0.245 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,16](Total) -0.274 -0.385 0.713 iso= 0.018
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8077
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.0242 -0.6348 -0.4818
2.0000 -0.3509 -0.4444
0.7902 0.1768 -0.1163
Paramagnetic contribution to J (Hz):
-0.8635 0.7685 0.4638
-1.8460 0.3048 0.4499
-0.7835 -0.1661 0.0173
Fermi-contact contribution to J (Hz):
0.0117 0.0000 0.0000
0.0000 0.0117 0.0000
0.0000 0.0000 0.0117
Spin-dipolar contribution to J (Hz):
0.0228 0.0173 -0.0225
0.0117 0.0175 -0.0366
-0.0022 -0.0283 0.0370
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0667 0.0483 0.0742
0.0483 -0.0102 0.0205
0.0742 0.0205 -0.0565
Total spin-spin coupling tensor J (Hz):
0.2619 0.1993 0.0337
0.2140 -0.0270 -0.0107
0.0787 0.0029 -0.1067
Diagonalized JT*J matrix:
J[12,17](DSO) -0.097 -0.649 1.304 iso= 0.186
J[12,17](PSO) -0.016 0.545 -1.070 iso= -0.180
J[12,17](FC) 0.012 0.012 0.012 iso= 0.012
J[12,17](SD) 0.051 -0.006 0.032 iso= 0.026
J[12,17](SD/FC) -0.039 -0.052 0.091 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,17](Total) -0.090 -0.151 0.369 iso= 0.043
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6062
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.5568 -1.0569 -0.7493
0.9260 -0.6483 -0.5017
-2.1565 0.1685 0.9880
Paramagnetic contribution to J (Hz):
-0.4005 1.1471 0.5893
-0.8093 0.5417 0.4687
2.0143 -0.2118 -1.0346
Fermi-contact contribution to J (Hz):
0.0328 0.0000 0.0000
0.0000 0.0328 0.0000
0.0000 0.0000 0.0328
Spin-dipolar contribution to J (Hz):
0.0188 -0.0060 0.0285
0.0035 0.0306 0.0128
-0.0262 -0.0294 -0.0275
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0133 -0.0547 -0.1175
-0.0547 -0.0734 -0.0097
-0.1175 -0.0097 0.0601
Total spin-spin coupling tensor J (Hz):
0.2213 0.0296 -0.2491
0.0655 -0.1165 -0.0299
-0.2858 -0.0824 0.0189
Diagonalized JT*J matrix:
J[12,18](DSO) -0.518 -0.454 1.868 iso= 0.299
J[12,18](PSO) 0.375 0.339 -1.608 iso= -0.298
J[12,18](FC) 0.033 0.033 0.033 iso= 0.033
J[12,18](SD) 0.029 -0.014 0.008 iso= 0.007
J[12,18](SD/FC) -0.037 -0.073 0.110 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,18](Total) -0.119 -0.169 0.411 iso= 0.041
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9340
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.1008 -1.9534 -0.6902
-0.3534 -1.2036 0.2328
-0.7022 0.6725 -1.3257
Paramagnetic contribution to J (Hz):
0.1816 1.8737 0.6563
0.2578 1.1745 -0.2133
0.6654 -0.6530 1.2786
Fermi-contact contribution to J (Hz):
-0.0656 0.0000 0.0000
0.0000 -0.0656 0.0000
0.0000 0.0000 -0.0656
Spin-dipolar contribution to J (Hz):
0.0020 0.0015 0.0114
-0.0020 0.0005 -0.0072
-0.0030 0.0079 0.0079
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0002 0.0111 -0.0154
0.0111 -0.0586 -0.0074
-0.0154 -0.0074 0.0588
Total spin-spin coupling tensor J (Hz):
0.0171 -0.0671 -0.0378
-0.0865 -0.1527 0.0049
-0.0552 0.0200 -0.0460
Diagonalized JT*J matrix:
J[12,19](DSO) -0.522 -0.219 -1.888 iso= -0.877
J[12,19](PSO) 0.526 0.297 1.811 iso= 0.878
J[12,19](FC) -0.066 -0.066 -0.066 iso= -0.066
J[12,19](SD) 0.004 0.005 0.001 iso= 0.003
J[12,19](SD/FC) 0.057 -0.017 -0.040 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,19](Total) -0.000 -0.000 -0.181 iso= -0.061
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7418
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.7442 -1.1107 -0.3984
-1.2435 0.2307 0.6985
-0.7670 1.1039 -1.3946
Paramagnetic contribution to J (Hz):
1.7535 0.9951 0.3604
1.1317 -0.1896 -0.6593
0.7334 -1.0711 1.3389
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):
0.0050 0.0007 0.0038
-0.0018 0.0175 0.0090
0.0081 0.0002 0.0063
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1627 0.0368 0.0173
0.0368 0.0886 0.0173
0.0173 0.0173 0.0741
Total spin-spin coupling tensor J (Hz):
-0.1054 -0.0780 -0.0169
-0.0767 0.1901 0.0655
-0.0083 0.0502 0.0676
Diagonalized JT*J matrix:
J[12,20](DSO) -1.806 -2.161 1.059 iso= -0.969
J[12,20](PSO) 1.741 2.123 -0.961 iso= 0.968
J[12,20](FC) 0.043 0.043 0.043 iso= 0.043
J[12,20](SD) 0.005 0.006 0.018 iso= 0.010
J[12,20](SD/FC) 0.064 -0.134 0.071 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,20](Total) 0.046 -0.124 0.230 iso= 0.051
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9362
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.2986 -1.4901 -0.1938
-0.0437 -0.3930 0.2456
0.9314 -0.9725 -0.5384
Paramagnetic contribution to J (Hz):
-0.2525 1.4187 0.2369
-0.0126 0.3735 -0.2697
-0.8981 0.9497 0.4954
Fermi-contact contribution to J (Hz):
-0.0013 0.0000 0.0000
0.0000 -0.0013 0.0000
0.0000 0.0000 -0.0013
Spin-dipolar contribution to J (Hz):
-0.0040 0.0051 -0.0015
-0.0012 -0.0018 0.0052
0.0061 0.0030 -0.0014
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0055 -0.0121 0.0044
-0.0121 0.0028 -0.0140
0.0044 -0.0140 0.0026
Total spin-spin coupling tensor J (Hz):
0.0354 -0.0783 0.0459
-0.0696 -0.0198 -0.0328
0.0438 -0.0338 -0.0431
Diagonalized JT*J matrix:
J[12,21](DSO) -0.668 -0.895 0.930 iso= -0.211
J[12,21](PSO) 0.612 0.841 -0.836 iso= 0.205
J[12,21](FC) -0.001 -0.001 -0.001 iso= -0.001
J[12,21](SD) -0.004 0.002 -0.005 iso= -0.002
J[12,21](SD/FC) -0.003 -0.015 0.018 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,21](Total) -0.063 -0.069 0.105 iso= -0.009
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 24
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1577
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.8008 2.7685 0.1355
0.9339 -1.0545 0.2052
-0.6811 -1.0238 -2.4824
Paramagnetic contribution to J (Hz):
0.8510 -2.6094 -0.1998
-0.8236 1.0675 -0.2583
0.6544 0.9699 2.3921
Fermi-contact contribution to J (Hz):
-2.7436 0.0000 0.0000
0.0000 -2.7436 0.0000
0.0000 0.0000 -2.7436
Spin-dipolar contribution to J (Hz):
0.0358 -0.0125 0.0183
0.0089 -0.0066 -0.0039
0.0151 -0.0442 -0.0008
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.5933 -0.3422 0.2522
-0.3422 0.6160 -0.2697
0.2522 -0.2697 -0.0227
Total spin-spin coupling tensor J (Hz):
-3.2509 -0.1955 0.2062
-0.2229 -2.1212 -0.3267
0.2407 -0.3678 -2.8574
Diagonalized JT*J matrix:
J[12,24](DSO) -1.693 -1.963 -0.682 iso= -1.446
J[12,24](PSO) 1.673 1.881 0.757 iso= 1.437
J[12,24](FC) -2.744 -2.744 -2.744 iso= -2.744
J[12,24](SD) 0.016 -0.007 0.019 iso= 0.009
J[12,24](SD/FC) 0.823 -0.118 -0.705 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,24](Total) -1.925 -2.951 -3.354 iso= -2.743
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 25
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6223
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.8328 0.6082 0.4895
1.6239 1.6893 0.3550
-0.5228 -1.5302 -2.2612
Paramagnetic contribution to J (Hz):
2.6929 -0.4262 -0.5337
-1.5034 -1.4828 -0.4752
0.4846 1.4220 2.1385
Fermi-contact contribution to J (Hz):
-2.8584 0.0000 0.0000
0.0000 -2.8584 0.0000
0.0000 0.0000 -2.8584
Spin-dipolar contribution to J (Hz):
-0.0435 -0.0167 0.0419
-0.0151 -0.0437 0.0467
-0.0452 -0.0306 0.0043
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0067 0.5294 -0.2471
0.5294 0.0531 0.0104
-0.2471 0.0104 -0.0464
Total spin-spin coupling tensor J (Hz):
-3.0486 0.6948 -0.2495
0.6349 -2.6425 -0.0631
-0.3306 -0.1284 -3.0231
Diagonalized JT*J matrix:
J[12,25](DSO) 1.016 -2.136 -2.285 iso= -1.135
J[12,25](PSO) -0.763 1.979 2.132 iso= 1.116
J[12,25](FC) -2.858 -2.858 -2.858 iso= -2.858
J[12,25](SD) -0.057 0.003 -0.029 iso= -0.028
J[12,25](SD/FC) 0.579 -0.020 -0.559 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,25](Total) -2.083 -3.033 -3.599 iso= -2.905
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7720
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.1640 0.2617 3.9112
1.3665 -4.5376 11.1215
1.3588 0.7182 6.2871
Paramagnetic contribution to J (Hz):
3.9917 0.1325 -3.1784
-0.8982 4.4917 -9.6352
-0.7818 0.0764 -4.1490
Fermi-contact contribution to J (Hz):
-14.1707 0.0000 0.0000
0.0000 -14.1707 0.0000
0.0000 0.0000 -14.1707
Spin-dipolar contribution to J (Hz):
-0.2237 0.1791 0.1836
0.2930 0.7920 0.3489
-0.0023 -0.5368 0.7175
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
3.7948 -1.4475 -0.4380
-1.4475 -2.3062 0.6978
-0.4380 0.6978 -1.4875
Total spin-spin coupling tensor J (Hz):
-11.7720 -0.8742 0.4783
-0.6861 -15.7309 2.5330
0.1366 0.9557 -12.8026
Diagonalized JT*J matrix:
J[13,14](DSO) -5.582 9.369 -7.202 iso= -1.138
J[13,14](PSO) 4.248 -6.607 6.693 iso= 1.445
J[13,14](FC) -14.171 -14.171 -14.171 iso= -14.171
J[13,14](SD) -0.285 0.692 0.879 iso= 0.429
J[13,14](SD/FC) 4.166 -1.284 -2.882 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,14](Total) -11.623 -12.000 -16.683 iso= -13.435
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0848
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-4.8228 0.7501 -2.1037
0.7542 -3.9847 -1.8735
-2.5155 -2.1789 1.8694
Paramagnetic contribution to J (Hz):
4.6908 -0.6007 1.7447
-0.5936 3.7581 1.6556
2.1055 1.9521 -1.5249
Fermi-contact contribution to J (Hz):
12.8859 0.0000 0.0000
0.0000 12.8859 0.0000
0.0000 0.0000 12.8859
Spin-dipolar contribution to J (Hz):
0.0306 -0.0270 0.0517
-0.0312 0.0490 0.0121
0.0509 0.0167 0.0179
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.6967 -0.3352 0.5012
-0.3352 0.2267 0.0952
0.5012 0.0952 0.4694
Total spin-spin coupling tensor J (Hz):
12.0878 -0.2127 0.1940
-0.2058 12.9350 -0.1106
0.1421 -0.1150 13.7178
Diagonalized JT*J matrix:
J[13,15](DSO) -3.990 -4.656 1.707 iso= -2.313
J[13,15](PSO) 3.990 4.342 -1.408 iso= 2.308
J[13,15](FC) 12.886 12.886 12.886 iso= 12.886
J[13,15](SD) 0.011 0.060 0.027 iso= 0.032
J[13,15](SD/FC) -0.869 0.324 0.545 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,15](Total) 12.028 12.956 13.757 iso= 12.914
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6176
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.2701 1.4938 -1.8855
1.2846 2.7048 -1.7218
2.2851 2.4298 0.0964
Paramagnetic contribution to J (Hz):
-2.0971 -1.0100 1.9650
-0.8042 -2.5529 1.7819
-2.1802 -2.3299 -0.4152
Fermi-contact contribution to J (Hz):
-0.2622 0.0000 0.0000
0.0000 -0.2622 0.0000
0.0000 0.0000 -0.2622
Spin-dipolar contribution to J (Hz):
0.0519 0.0722 0.0817
0.0467 0.0549 0.0548
-0.0490 -0.0713 0.0416
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1530 0.2325 0.0699
0.2325 0.2071 0.0746
0.0699 0.0746 -0.3600
Total spin-spin coupling tensor J (Hz):
0.1158 0.7885 0.2311
0.7595 0.1517 0.1896
0.1257 0.1033 -0.8994
Diagonalized JT*J matrix:
J[13,16](DSO) 1.066 1.973 2.033 iso= 1.690
J[13,16](PSO) -1.382 -1.834 -1.850 iso= -1.688
J[13,16](FC) -0.262 -0.262 -0.262 iso= -0.262
J[13,16](SD) -0.003 0.078 0.073 iso= 0.050
J[13,16](SD/FC) -0.056 0.002 0.054 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,16](Total) -0.637 -0.043 0.048 iso= -0.211
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7539
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.9614 0.8202 -0.8706
1.1862 0.2106 -1.4621
0.2671 0.3963 -1.4350
Paramagnetic contribution to J (Hz):
0.9542 -0.7220 0.8626
-1.1038 -0.1420 1.4394
-0.2799 -0.4151 1.3753
Fermi-contact contribution to J (Hz):
0.0150 0.0000 0.0000
0.0000 0.0150 0.0000
0.0000 0.0000 0.0150
Spin-dipolar contribution to J (Hz):
-0.0045 -0.0090 0.0359
-0.0082 -0.0195 0.0164
0.0056 -0.0026 -0.0254
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0007 -0.0354 0.0090
-0.0354 0.0117 0.0002
0.0090 0.0002 -0.0111
Total spin-spin coupling tensor J (Hz):
0.0026 0.0539 0.0370
0.0388 0.0757 -0.0061
0.0018 -0.0212 -0.0812
Diagonalized JT*J matrix:
J[13,17](DSO) -1.526 -0.031 -0.629 iso= -0.729
J[13,17](PSO) 1.465 0.064 0.659 iso= 0.729
J[13,17](FC) 0.015 0.015 0.015 iso= 0.015
J[13,17](SD) 0.005 -0.042 -0.012 iso= -0.016
J[13,17](SD/FC) 0.028 -0.022 -0.006 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,17](Total) -0.013 -0.017 0.027 iso= -0.001
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6119
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.7739 0.5416 -0.9483
0.7972 -0.9262 -1.5566
-1.0028 -1.3411 -0.4765
Paramagnetic contribution to J (Hz):
1.7400 -0.4688 0.8928
-0.7184 0.9568 1.4731
0.9430 1.2562 0.4782
Fermi-contact contribution to J (Hz):
0.0751 0.0000 0.0000
0.0000 0.0751 0.0000
0.0000 0.0000 0.0751
Spin-dipolar contribution to J (Hz):
-0.0116 -0.0226 -0.0240
-0.0099 -0.0201 -0.0112
0.0249 0.0247 0.0090
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0156 -0.1162 -0.0187
-0.1162 -0.0935 -0.0556
-0.0187 -0.0556 0.1090
Total spin-spin coupling tensor J (Hz):
0.0139 -0.0660 -0.0981
-0.0473 -0.0080 -0.1503
-0.0536 -0.1159 0.1948
Diagonalized JT*J matrix:
J[13,18](DSO) -2.106 -1.473 0.403 iso= -1.059
J[13,18](PSO) 2.030 1.490 -0.344 iso= 1.058
J[13,18](FC) 0.075 0.075 0.075 iso= 0.075
J[13,18](SD) -0.001 -0.024 0.003 iso= -0.008
J[13,18](SD/FC) 0.054 -0.174 0.120 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,18](Total) 0.051 -0.107 0.256 iso= 0.067
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8363
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.0270 0.4142 -3.1386
0.3263 -3.0167 0.1946
-1.6086 0.0766 -1.1852
Paramagnetic contribution to J (Hz):
0.1551 -0.4211 2.9595
-0.3447 2.8593 -0.1622
1.4303 -0.0380 1.1067
Fermi-contact contribution to J (Hz):
-0.5380 0.0000 0.0000
0.0000 -0.5380 0.0000
0.0000 0.0000 -0.5380
Spin-dipolar contribution to J (Hz):
-0.0136 -0.0107 0.0203
0.0337 0.0006 -0.0061
0.0117 -0.0017 0.0051
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1096 0.1545 0.1367
0.1545 0.1239 0.0191
0.1367 0.0191 -0.0141
Total spin-spin coupling tensor J (Hz):
-0.4791 0.1369 -0.0221
0.1698 -0.5709 0.0455
-0.0299 0.0560 -0.6256
Diagonalized JT*J matrix:
J[13,19](DSO) -0.904 0.069 -3.340 iso= -1.392
J[13,19](PSO) 0.936 0.002 3.183 iso= 1.374
J[13,19](FC) -0.538 -0.538 -0.538 iso= -0.538
J[13,19](SD) 0.004 -0.013 0.001 iso= -0.003
J[13,19](SD/FC) 0.138 -0.113 -0.025 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,19](Total) -0.365 -0.592 -0.719 iso= -0.559
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1754
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.2363 0.4489 -1.8985
-1.9612 -1.0490 3.0366
-2.0737 0.5760 1.4509
Paramagnetic contribution to J (Hz):
1.2922 -0.6319 1.6238
1.7775 0.9260 -2.8639
1.8109 -0.4002 -1.4508
Fermi-contact contribution to J (Hz):
-0.2509 0.0000 0.0000
0.0000 -0.2509 0.0000
0.0000 0.0000 -0.2509
Spin-dipolar contribution to J (Hz):
-0.0015 -0.0083 -0.0074
-0.0152 -0.0057 0.0332
-0.0071 0.0117 0.0235
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2555 0.1201 0.0473
0.1201 0.0311 0.0752
0.0473 0.0752 0.2246
Total spin-spin coupling tensor J (Hz):
-0.4520 -0.0712 -0.2347
-0.0788 -0.3485 0.2810
-0.2225 0.2627 -0.0027
Diagonalized JT*J matrix:
J[13,20](DSO) 3.308 -1.801 -2.341 iso= -0.278
J[13,20](PSO) -2.991 1.579 2.179 iso= 0.256
J[13,20](FC) -0.251 -0.251 -0.251 iso= -0.251
J[13,20](SD) 0.039 -0.020 -0.003 iso= 0.005
J[13,20](SD/FC) 0.122 0.023 -0.145 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,20](Total) 0.228 -0.470 -0.561 iso= -0.268
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.2045
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.7096 0.0962 -1.5980
1.1779 -0.4014 0.4621
2.0550 -0.0545 -0.4271
Paramagnetic contribution to J (Hz):
-2.3755 -0.1646 1.6801
-1.2429 0.2286 -0.4454
-1.9151 0.0589 0.2606
Fermi-contact contribution to J (Hz):
0.0139 0.0000 0.0000
0.0000 0.0139 0.0000
0.0000 0.0000 0.0139
Spin-dipolar contribution to J (Hz):
0.0060 -0.0125 -0.0258
0.0099 -0.0156 0.0677
0.0106 0.0309 -0.0101
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0580 0.1472 0.0340
0.1472 -0.0196 -0.0082
0.0340 -0.0082 -0.0386
Total spin-spin coupling tensor J (Hz):
0.4120 0.0664 0.0904
0.0922 -0.1941 0.0762
0.1845 0.0270 -0.2013
Diagonalized JT*J matrix:
J[13,21](DSO) -0.314 -0.610 2.806 iso= 0.627
J[13,21](PSO) 0.156 0.436 -2.478 iso= -0.629
J[13,21](FC) 0.014 0.014 0.014 iso= 0.014
J[13,21](SD) 0.032 -0.057 0.005 iso= -0.007
J[13,21](SD/FC) -0.057 -0.027 0.084 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,21](Total) -0.169 -0.245 0.431 iso= 0.006
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8233
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.4418 -0.2662 -0.5356
-1.0806 0.4475 0.6536
1.6811 -1.0813 -0.2765
Paramagnetic contribution to J (Hz):
-0.4172 0.1102 0.6051
0.9289 -0.4090 -0.7212
-1.5786 0.9921 0.2256
Fermi-contact contribution to J (Hz):
0.0005 0.0000 0.0000
0.0000 0.0005 0.0000
0.0000 0.0000 0.0005
Spin-dipolar contribution to J (Hz):
0.0042 -0.0307 0.0005
0.0262 0.0569 0.0209
0.0053 -0.0110 -0.0038
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0466 0.0060 0.0543
0.0060 -0.0499 -0.0374
0.0543 -0.0374 0.0035
Total spin-spin coupling tensor J (Hz):
0.0758 -0.1806 0.1243
-0.1195 0.0460 -0.0841
0.1621 -0.1376 -0.0507
Diagonalized JT*J matrix:
J[13,22](DSO) -0.085 -0.598 1.296 iso= 0.204
J[13,22](PSO) -0.028 0.494 -1.067 iso= -0.200
J[13,22](FC) 0.000 0.000 0.000 iso= 0.000
J[13,22](SD) 0.030 -0.005 0.032 iso= 0.019
J[13,22](SD/FC) 0.006 -0.029 0.023 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,22](Total) -0.076 -0.137 0.285 iso= 0.024
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.4482
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.1301 0.5291 -0.8000
-1.8431 1.6780 1.6058
-0.5058 0.7766 0.1722
Paramagnetic contribution to J (Hz):
0.0981 -0.7463 0.7834
1.6301 -1.5034 -1.5824
0.5226 -0.7611 -0.3153
Fermi-contact contribution to J (Hz):
0.0454 0.0000 0.0000
0.0000 0.0454 0.0000
0.0000 0.0000 0.0454
Spin-dipolar contribution to J (Hz):
0.0293 0.0125 0.0107
-0.0202 0.0274 -0.0517
-0.0153 0.0127 0.0033
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0256 -0.0190 -0.0919
-0.0190 0.0626 0.1285
-0.0919 0.1285 -0.0368
Total spin-spin coupling tensor J (Hz):
0.0171 -0.2236 -0.0978
-0.2522 0.3100 0.1001
-0.0905 0.1568 -0.1312
Diagonalized JT*J matrix:
J[13,23](DSO) -0.215 -0.258 2.194 iso= 0.573
J[13,23](PSO) 0.045 0.127 -1.892 iso= -0.574
J[13,23](FC) 0.045 0.045 0.045 iso= 0.045
J[13,23](SD) 0.029 0.005 0.025 iso= 0.020
J[13,23](SD/FC) -0.015 -0.092 0.107 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,23](Total) -0.110 -0.173 0.479 iso= 0.065
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 24
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9661
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.1044 -0.3077 1.5296
0.6628 -1.6455 0.3659
-0.7214 0.1596 -1.7805
Paramagnetic contribution to J (Hz):
-0.9001 0.3457 -1.5328
-0.5984 1.5150 -0.3543
0.6765 -0.1410 1.6591
Fermi-contact contribution to J (Hz):
0.0123 0.0000 0.0000
0.0000 0.0123 0.0000
0.0000 0.0000 0.0123
Spin-dipolar contribution to J (Hz):
-0.0483 0.0319 -0.0117
-0.0187 -0.0240 0.0100
0.0094 0.0094 -0.0021
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1938 -0.0842 0.0072
-0.0842 0.1045 0.0252
0.0072 0.0252 0.0892
Total spin-spin coupling tensor J (Hz):
-0.0255 -0.0143 -0.0077
-0.0386 -0.0377 0.0468
-0.0283 0.0531 -0.0219
Diagonalized JT*J matrix:
J[13,24](DSO) -1.119 0.645 -1.848 iso= -0.774
J[13,24](PSO) 1.033 -0.506 1.747 iso= 0.758
J[13,24](FC) 0.012 0.012 0.012 iso= 0.012
J[13,24](SD) -0.002 -0.049 -0.024 iso= -0.025
J[13,24](SD/FC) 0.078 -0.109 0.031 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,24](Total) 0.002 -0.006 -0.082 iso= -0.028
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 25
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4093
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.4820 -0.2583 2.4521
3.0124 2.6498 1.7586
-0.8332 0.2074 1.7700
Paramagnetic contribution to J (Hz):
-1.8735 0.7250 -2.4675
-2.5036 -2.8686 -1.7743
0.7441 -0.2242 -2.1917
Fermi-contact contribution to J (Hz):
-0.2221 0.0000 0.0000
0.0000 -0.2221 0.0000
0.0000 0.0000 -0.2221
Spin-dipolar contribution to J (Hz):
0.0300 0.1108 -0.0373
-0.0101 0.0138 -0.0314
0.0920 0.0088 -0.0291
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.3317 0.5094 0.2376
0.5094 0.0364 0.1672
0.2376 0.1672 -0.3682
Total spin-spin coupling tensor J (Hz):
0.7482 1.0868 0.1848
1.0080 -0.3907 0.1201
0.2404 0.1591 -1.0410
Diagonalized JT*J matrix:
J[13,25](DSO) 1.356 1.684 3.862 iso= 2.301
J[13,25](PSO) -1.743 -2.110 -3.081 iso= -2.311
J[13,25](FC) -0.222 -0.222 -0.222 iso= -0.222
J[13,25](SD) -0.035 -0.023 0.072 iso= 0.005
J[13,25](SD/FC) -0.349 -0.366 0.715 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,25](Total) -0.993 -1.037 1.346 iso= -0.228
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5247
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.3140 2.8939 0.5586
2.1710 1.5576 0.1623
-3.9496 -5.0054 -1.0701
Paramagnetic contribution to J (Hz):
0.4234 -2.3716 -0.8450
-1.6660 -1.4684 -0.4761
3.5751 4.6655 0.8952
Fermi-contact contribution to J (Hz):
2.7090 0.0000 0.0000
0.0000 2.7090 0.0000
0.0000 0.0000 2.7090
Spin-dipolar contribution to J (Hz):
0.0925 0.0601 -0.0612
0.1072 0.0541 0.0566
-0.0144 -0.0531 0.1098
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.3066 0.0204 0.0052
0.0204 0.3587 -0.2213
0.0052 -0.2213 -0.0522
Total spin-spin coupling tensor J (Hz):
2.6043 0.6029 -0.3424
0.6326 3.2111 -0.4785
-0.3837 -0.6143 2.5918
Diagonalized JT*J matrix:
J[14,15](DSO) -2.122 -2.499 4.794 iso= 0.058
J[14,15](PSO) 1.762 2.108 -4.020 iso= -0.050
J[14,15](FC) 2.709 2.709 2.709 iso= 2.709
J[14,15](SD) 0.011 0.096 0.149 iso= 0.085
J[14,15](SD/FC) -0.146 -0.141 0.286 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,15](Total) 2.214 2.274 3.920 iso= 2.802
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8257
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.8573 1.8061 0.8775
1.2104 -0.8176 0.9436
1.9515 2.6853 -1.1416
Paramagnetic contribution to J (Hz):
1.8611 -1.6351 -0.7393
-1.0255 0.8628 -0.8058
-1.8248 -2.5645 1.1102
Fermi-contact contribution to J (Hz):
-0.2605 0.0000 0.0000
0.0000 -0.2605 0.0000
0.0000 0.0000 -0.2605
Spin-dipolar contribution to J (Hz):
0.0028 0.0078 -0.0069
-0.0332 0.0246 -0.0243
0.0037 0.0153 0.0058
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0279 -0.2254 -0.0902
-0.2254 0.0282 -0.1041
-0.0902 -0.1041 -0.0002
Total spin-spin coupling tensor J (Hz):
-0.2817 -0.0467 0.0410
-0.0737 -0.1626 0.0093
0.0401 0.0320 -0.2863
Diagonalized JT*J matrix:
J[14,16](DSO) -1.796 0.751 -2.771 iso= -1.272
J[14,16](PSO) 1.728 -0.571 2.677 iso= 1.278
J[14,16](FC) -0.261 -0.261 -0.261 iso= -0.261
J[14,16](SD) 0.030 -0.000 0.004 iso= 0.011
J[14,16](SD/FC) 0.161 -0.169 0.008 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,16](Total) -0.138 -0.250 -0.343 iso= -0.244
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7257
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.1120 1.0582 0.2903
1.1041 0.2800 0.4160
-0.9023 -1.4078 -1.5435
Paramagnetic contribution to J (Hz):
1.0960 -0.9640 -0.3281
-1.0189 -0.2144 -0.4563
0.8806 1.3731 1.4920
Fermi-contact contribution to J (Hz):
-0.1246 0.0000 0.0000
0.0000 -0.1246 0.0000
0.0000 0.0000 -0.1246
Spin-dipolar contribution to J (Hz):
-0.0072 -0.0023 -0.0011
-0.0077 -0.0193 0.0279
-0.0118 -0.0218 -0.0126
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0173 -0.0106 0.0060
-0.0106 0.0371 0.0532
0.0060 0.0532 -0.0544
Total spin-spin coupling tensor J (Hz):
-0.1305 0.0813 -0.0329
0.0669 -0.0411 0.0408
-0.0274 -0.0032 -0.2431
Diagonalized JT*J matrix:
J[14,18](DSO) 0.926 -1.678 -1.624 iso= -0.792
J[14,18](PSO) -0.797 1.609 1.561 iso= 0.791
J[14,18](FC) -0.125 -0.125 -0.125 iso= -0.125
J[14,18](SD) -0.020 -0.003 -0.016 iso= -0.013
J[14,18](SD/FC) 0.014 0.039 -0.054 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,18](Total) -0.001 -0.157 -0.257 iso= -0.138
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7009
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.4346 2.1898 0.7221
0.5631 -2.5323 0.0509
-1.4427 -0.4387 -2.4467
Paramagnetic contribution to J (Hz):
-1.1317 -2.1389 -0.7791
-0.5163 2.3477 -0.0628
1.4031 0.4335 2.2899
Fermi-contact contribution to J (Hz):
0.0159 0.0000 0.0000
0.0000 0.0159 0.0000
0.0000 0.0000 0.0159
Spin-dipolar contribution to J (Hz):
-0.0285 -0.0094 0.0162
0.0077 -0.0081 -0.0037
-0.0162 0.0027 0.0162
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2388 -0.0034 -0.0577
-0.0034 0.0239 -0.0489
-0.0577 -0.0489 0.2149
Total spin-spin coupling tensor J (Hz):
0.0516 0.0382 -0.0984
0.0512 -0.1530 -0.0645
-0.1135 -0.0514 0.0902
Diagonalized JT*J matrix:
J[14,19](DSO) -0.739 -2.223 -0.582 iso= -1.181
J[14,19](PSO) 0.784 2.053 0.668 iso= 1.169
J[14,19](FC) 0.016 0.016 0.016 iso= 0.016
J[14,19](SD) -0.008 -0.008 -0.004 iso= -0.007
J[14,19](SD/FC) -0.089 0.027 0.063 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,19](Total) -0.036 -0.136 0.161 iso= -0.004
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4493
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.5485 1.8569 0.7274
-3.3331 0.7858 -0.3311
-2.6253 -0.5781 1.8281
Paramagnetic contribution to J (Hz):
-2.8644 -2.1245 -0.9230
2.9846 -1.1137 0.4076
2.3505 0.6424 -2.1708
Fermi-contact contribution to J (Hz):
-0.2265 0.0000 0.0000
0.0000 -0.2265 0.0000
0.0000 0.0000 -0.2265
Spin-dipolar contribution to J (Hz):
0.0539 -0.1011 -0.0632
0.0824 0.0104 0.0214
0.0365 0.0259 0.0027
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.5613 -0.3021 -0.2684
-0.3021 -0.4145 -0.0706
-0.2684 -0.0706 -0.1468
Total spin-spin coupling tensor J (Hz):
1.0727 -0.6707 -0.5272
-0.5681 -0.9586 0.0273
-0.5067 0.0196 -0.7133
Diagonalized JT*J matrix:
J[14,20](DSO) 1.871 0.558 3.733 iso= 2.054
J[14,20](PSO) -2.269 -0.901 -2.978 iso= -2.050
J[14,20](FC) -0.226 -0.226 -0.226 iso= -0.226
J[14,20](SD) -0.014 0.020 0.060 iso= 0.022
J[14,20](SD/FC) -0.158 -0.483 0.641 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,20](Total) -0.796 -1.033 1.230 iso= -0.200
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1262
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.0381 1.3487 1.2832
0.8370 -2.1673 0.5051
1.9670 0.9090 -0.7368
Paramagnetic contribution to J (Hz):
0.0662 -1.3513 -1.1423
-0.8114 2.0569 -0.4684
-1.8412 -0.9011 0.7003
Fermi-contact contribution to J (Hz):
-0.0067 0.0000 0.0000
0.0000 -0.0067 0.0000
0.0000 0.0000 -0.0067
Spin-dipolar contribution to J (Hz):
-0.0278 -0.0076 -0.0258
-0.0067 -0.0054 0.0158
0.0105 0.0139 -0.0274
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1538 0.1183 -0.0519
0.1183 0.0794 0.0445
-0.0519 0.0445 0.0744
Total spin-spin coupling tensor J (Hz):
-0.0839 0.1081 0.0632
0.1371 -0.0430 0.0969
0.0844 0.0663 0.0038
Diagonalized JT*J matrix:
J[14,21](DSO) -2.074 -0.377 -0.415 iso= -0.955
J[14,21](PSO) 1.946 0.347 0.530 iso= 0.941
J[14,21](FC) -0.007 -0.007 -0.007 iso= -0.007
J[14,21](SD) -0.031 -0.003 -0.026 iso= -0.020
J[14,21](SD/FC) 0.086 0.132 -0.217 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,21](Total) -0.080 0.091 -0.135 iso= -0.041
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5258
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.4813 0.3911 0.6235
-0.9144 -1.3433 -0.7145
1.5975 0.0410 0.3169
Paramagnetic contribution to J (Hz):
0.4753 -0.4542 -0.5624
0.8450 1.2963 0.6529
-1.5099 -0.0982 -0.3062
Fermi-contact contribution to J (Hz):
0.0056 0.0000 0.0000
0.0000 0.0056 0.0000
0.0000 0.0000 0.0056
Spin-dipolar contribution to J (Hz):
-0.0110 -0.0216 -0.0051
0.0120 -0.0047 0.0211
-0.0021 -0.0140 -0.0131
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0283 0.0806 -0.0201
0.0806 -0.0229 0.0453
-0.0201 0.0453 0.0512
Total spin-spin coupling tensor J (Hz):
-0.0396 -0.0042 0.0359
0.0233 -0.0690 0.0049
0.0654 -0.0260 0.0544
Diagonalized JT*J matrix:
J[14,22](DSO) -1.317 -0.588 0.397 iso= -0.503
J[14,22](PSO) 1.224 0.528 -0.287 iso= 0.488
J[14,22](FC) 0.006 0.006 0.006 iso= 0.006
J[14,22](SD) -0.013 -0.007 -0.009 iso= -0.010
J[14,22](SD/FC) 0.048 0.063 -0.112 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,22](Total) -0.052 0.003 -0.005 iso= -0.018
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.3638
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.1396 0.8454 0.2271
-2.0892 0.9750 -1.4387
-0.0293 0.6687 1.2953
Paramagnetic contribution to J (Hz):
-1.1292 -1.0520 -0.1242
1.8647 -0.9131 1.3028
0.1447 -0.7839 -1.3813
Fermi-contact contribution to J (Hz):
0.0486 0.0000 0.0000
0.0000 0.0486 0.0000
0.0000 0.0000 0.0486
Spin-dipolar contribution to J (Hz):
0.0181 -0.0085 0.0183
0.0181 0.0237 0.0026
0.0113 -0.0291 0.0116
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0274 -0.1229 0.0487
-0.1229 0.0235 -0.0862
0.0487 -0.0862 -0.0509
Total spin-spin coupling tensor J (Hz):
0.1046 -0.3380 0.1699
-0.3293 0.1577 -0.2195
0.1754 -0.2306 -0.0767
Diagonalized JT*J matrix:
J[14,23](DSO) 1.040 0.511 1.858 iso= 1.137
J[14,23](PSO) -1.204 -0.682 -1.537 iso= -1.141
J[14,23](FC) 0.049 0.049 0.049 iso= 0.049
J[14,23](SD) 0.007 0.017 0.030 iso= 0.018
J[14,23](SD/FC) -0.068 -0.119 0.187 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,23](Total) -0.176 -0.224 0.586 iso= 0.062
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 24
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9810
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.3396 -1.6694 -1.6538
0.4547 -1.8896 -0.2184
-0.7086 0.6779 -0.8818
Paramagnetic contribution to J (Hz):
-0.1865 1.6458 1.5265
-0.4305 1.7421 0.2244
0.5941 -0.6634 0.8240
Fermi-contact contribution to J (Hz):
0.0204 0.0000 0.0000
0.0000 0.0204 0.0000
0.0000 0.0000 0.0204
Spin-dipolar contribution to J (Hz):
-0.0421 0.0354 -0.0014
-0.0115 -0.0235 0.0200
0.0239 -0.0029 -0.0087
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1176 -0.0206 0.1454
-0.0206 0.0819 -0.0083
0.1454 -0.0083 0.0357
Total spin-spin coupling tensor J (Hz):
0.0139 -0.0088 0.0167
-0.0079 -0.0687 0.0176
0.0548 0.0034 -0.0103
Diagonalized JT*J matrix:
J[14,24](DSO) -1.070 0.472 -1.833 iso= -0.811
J[14,24](PSO) 0.991 -0.351 1.740 iso= 0.793
J[14,24](FC) 0.020 0.020 0.020 iso= 0.020
J[14,24](SD) -0.003 -0.047 -0.024 iso= -0.025
J[14,24](SD/FC) 0.059 -0.083 0.025 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,24](Total) -0.003 0.010 -0.072 iso= -0.022
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 25
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4499
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.3093 -1.8129 -1.1496
1.8528 0.9103 -1.7387
-1.0468 1.4293 4.0916
Paramagnetic contribution to J (Hz):
-1.0012 1.9378 0.5661
-1.6494 -1.2975 1.6077
0.4802 -1.5324 -4.0425
Fermi-contact contribution to J (Hz):
-0.1705 0.0000 0.0000
0.0000 -0.1705 0.0000
0.0000 0.0000 -0.1705
Spin-dipolar contribution to J (Hz):
-0.0067 0.0754 -0.0638
-0.0660 0.0095 0.0332
-0.0636 -0.0667 0.0353
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0967 0.0091 -0.4810
0.0091 -0.3536 -0.1049
-0.4810 -0.1049 0.4503
Total spin-spin coupling tensor J (Hz):
0.0341 0.2093 -1.1283
0.1465 -0.9018 -0.2026
-1.1112 -0.2746 0.3642
Diagonalized JT*J matrix:
J[14,25](DSO) 1.016 1.383 3.913 iso= 2.104
J[14,25](PSO) -1.399 -1.779 -3.164 iso= -2.114
J[14,25](FC) -0.171 -0.171 -0.171 iso= -0.171
J[14,25](SD) -0.020 -0.026 0.084 iso= 0.013
J[14,25](SD/FC) -0.325 -0.354 0.679 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,25](Total) -0.899 -0.947 1.342 iso= -0.168
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1044
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-4.7008 -0.0866 1.2380
0.0775 -5.2432 1.9529
1.2473 1.1759 2.5408
Paramagnetic contribution to J (Hz):
4.4446 0.1443 -1.1224
-0.0264 5.0165 -1.7286
-1.0633 -0.8294 -2.2561
Fermi-contact contribution to J (Hz):
11.3066 0.0000 0.0000
0.0000 11.3066 0.0000
0.0000 0.0000 11.3066
Spin-dipolar contribution to J (Hz):
0.0312 -0.0432 -0.0281
-0.0373 -0.0437 -0.0484
-0.0273 -0.0388 -0.0785
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.2427 -0.3321 -0.2503
-0.3321 -0.3901 -0.5909
-0.2503 -0.5909 0.1474
Total spin-spin coupling tensor J (Hz):
11.3243 -0.3176 -0.1628
-0.3183 10.6460 -0.4148
-0.0935 -0.2831 11.6601
Diagonalized JT*J matrix:
J[15,16](DSO) -3.529 -4.793 0.919 iso= -2.468
J[15,16](PSO) 3.546 4.503 -0.844 iso= 2.402
J[15,16](FC) 11.307 11.307 11.307 iso= 11.307
J[15,16](SD) -0.090 0.049 -0.050 iso= -0.030
J[15,16](SD/FC) -0.824 0.385 0.440 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,16](Total) 10.410 11.450 11.771 iso= 11.210
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7253
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.1993 0.7570 1.3294
1.0508 -0.8019 3.2357
0.5656 1.1019 -1.2934
Paramagnetic contribution to J (Hz):
2.1011 -0.6471 -1.2802
-0.9384 0.9094 -3.0925
-0.5386 -1.0208 1.0744
Fermi-contact contribution to J (Hz):
-0.0982 0.0000 0.0000
0.0000 -0.0982 0.0000
0.0000 0.0000 -0.0982
Spin-dipolar contribution to J (Hz):
0.0069 0.0050 -0.0316
-0.0056 0.0109 -0.0870
0.0219 0.0543 0.0085
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.2411 -0.2108 -0.1118
-0.2108 -0.1447 -0.1210
-0.1118 -0.1210 -0.0965
Total spin-spin coupling tensor J (Hz):
0.0516 -0.0960 -0.0941
-0.1040 -0.1244 -0.0648
-0.0629 0.0144 -0.4051
Diagonalized JT*J matrix:
J[15,17](DSO) -2.628 -1.014 -0.652 iso= -1.432
J[15,17](PSO) 2.482 1.132 0.471 iso= 1.362
J[15,17](FC) -0.098 -0.098 -0.098 iso= -0.098
J[15,17](SD) 0.007 0.015 0.004 iso= 0.009
J[15,17](SD/FC) 0.341 -0.193 -0.148 iso= -0.000
--------------- --------------- --------------- ---------------
J[15,17](Total) 0.104 -0.159 -0.423 iso= -0.159
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4298
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.1511 0.4568 1.1917
1.0465 3.3621 3.3308
-1.1396 -2.3586 0.1038
Paramagnetic contribution to J (Hz):
-2.3617 -0.0244 -1.1786
-0.6041 -2.6933 -3.2682
1.1529 2.4225 -0.6642
Fermi-contact contribution to J (Hz):
-0.5421 0.0000 0.0000
0.0000 -0.5421 0.0000
0.0000 0.0000 -0.5421
Spin-dipolar contribution to J (Hz):
0.0087 0.0573 -0.0154
0.0470 0.1143 -0.0817
0.0248 0.0625 0.1073
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0122 0.3334 0.0025
0.3334 0.5970 0.0506
0.0025 0.0506 -0.6092
Total spin-spin coupling tensor J (Hz):
-0.7319 0.8231 0.0002
0.8228 0.8379 0.0315
0.0406 0.1769 -1.6045
Diagonalized JT*J matrix:
J[15,18](DSO) 1.806 3.749 0.062 iso= 1.872
J[15,18](PSO) -2.194 -2.938 -0.587 iso= -1.906
J[15,18](FC) -0.542 -0.542 -0.542 iso= -0.542
J[15,18](SD) -0.013 0.131 0.112 iso= 0.077
J[15,18](SD/FC) -0.138 0.709 -0.571 iso= -0.000
--------------- --------------- --------------- ---------------
J[15,18](Total) -1.082 1.110 -1.526 iso= -0.499
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4318
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.0652 -3.3900 5.5704
-0.3373 -0.7209 -1.5486
-0.6460 0.7125 -1.3694
Paramagnetic contribution to J (Hz):
-2.5861 2.8164 -5.2053
-0.1948 0.5757 1.3295
0.9406 -0.8622 1.0471
Fermi-contact contribution to J (Hz):
4.5506 0.0000 0.0000
0.0000 4.5506 0.0000
0.0000 0.0000 4.5506
Spin-dipolar contribution to J (Hz):
0.1534 -0.0617 0.0134
-0.0849 0.0536 -0.0008
-0.0540 -0.1483 0.0969
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.3422 -0.0356 0.3469
-0.0356 -0.2813 -0.0138
0.3469 -0.0138 -0.0610
Total spin-spin coupling tensor J (Hz):
5.5253 -0.6709 0.7253
-0.6526 4.1777 -0.2338
0.5875 -0.3118 4.2643
Diagonalized JT*J matrix:
J[15,19](DSO) -1.428 -2.388 4.791 iso= 0.325
J[15,19](PSO) 0.986 1.956 -3.905 iso= -0.321
J[15,19](FC) 4.551 4.551 4.551 iso= 4.551
J[15,19](SD) 0.009 0.110 0.184 iso= 0.101
J[15,19](SD/FC) -0.211 -0.243 0.454 iso= -0.000
--------------- --------------- --------------- ---------------
J[15,19](Total) 3.907 3.985 6.075 iso= 4.656
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4512
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.1356 -0.0507 0.9566
-1.9025 3.9751 -5.3058
-0.7598 1.5057 -1.9468
Paramagnetic contribution to J (Hz):
0.8229 -0.3588 -0.8300
1.4888 -3.2985 4.9764
0.8194 -1.7442 1.5983
Fermi-contact contribution to J (Hz):
3.4531 0.0000 0.0000
0.0000 3.4531 0.0000
0.0000 0.0000 3.4531
Spin-dipolar contribution to J (Hz):
0.0169 -0.0733 -0.0188
-0.0579 0.1623 -0.0081
0.1238 0.0285 0.1141
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2306 0.1346 -0.0533
0.1346 0.3574 -0.1950
-0.0533 -0.1950 -0.1268
Total spin-spin coupling tensor J (Hz):
2.9268 -0.3482 0.0544
-0.3371 4.6494 -0.5326
0.1302 -0.4050 3.0918
Diagonalized JT*J matrix:
J[15,20](DSO) -1.301 -2.496 4.690 iso= 0.298
J[15,20](PSO) 0.872 2.076 -3.825 iso= -0.292
J[15,20](FC) 3.453 3.453 3.453 iso= 3.453
J[15,20](SD) -0.005 0.122 0.177 iso= 0.098
J[15,20](SD/FC) -0.158 -0.192 0.350 iso= -0.000
--------------- --------------- --------------- ---------------
J[15,20](Total) 2.861 2.962 4.845 iso= 3.556
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9455
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.9087 -0.8340 2.3765
0.1854 -2.9897 -0.3264
1.0763 -1.2314 0.7500
Paramagnetic contribution to J (Hz):
1.8760 0.7878 -2.2110
-0.2437 2.8994 0.2017
-0.9279 1.1430 -0.6271
Fermi-contact contribution to J (Hz):
-0.4364 0.0000 0.0000
0.0000 -0.4364 0.0000
0.0000 0.0000 -0.4364
Spin-dipolar contribution to J (Hz):
-0.0011 -0.0109 0.0163
0.0244 0.0151 0.0021
-0.0391 -0.0038 0.0148
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0502 0.0700 -0.2010
0.0700 -0.0244 0.0710
-0.2010 0.0710 -0.0258
Total spin-spin coupling tensor J (Hz):
-0.4200 0.0129 -0.0192
0.0361 -0.5360 -0.0517
-0.0916 -0.0212 -0.3247
Diagonalized JT*J matrix:
J[15,21](DSO) -0.696 -0.363 -3.090 iso= -1.383
J[15,21](PSO) 0.713 0.452 2.983 iso= 1.383
J[15,21](FC) -0.436 -0.436 -0.436 iso= -0.436
J[15,21](SD) 0.022 -0.006 0.013 iso= 0.010
J[15,21](SD/FC) 0.105 -0.091 -0.014 iso= -0.000
--------------- --------------- --------------- ---------------
J[15,21](Total) -0.292 -0.445 -0.544 iso= -0.427
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5993
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.5277 0.3042 -0.0826
-0.3919 0.2562 -2.3842
0.0261 -0.0776 -0.7529
Paramagnetic contribution to J (Hz):
1.4486 -0.3338 0.0973
0.3885 -0.1595 2.3046
-0.0184 -0.0115 0.7318
Fermi-contact contribution to J (Hz):
0.2066 0.0000 0.0000
0.0000 0.2066 0.0000
0.0000 0.0000 0.2066
Spin-dipolar contribution to J (Hz):
-0.0170 0.0040 -0.0168
-0.0121 -0.0205 -0.0199
0.0070 0.0415 -0.0165
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0069 -0.0080 -0.0065
-0.0080 -0.0593 -0.0008
-0.0065 -0.0008 0.0524
Total spin-spin coupling tensor J (Hz):
0.1174 -0.0336 -0.0086
-0.0235 0.2234 -0.1003
0.0082 -0.0484 0.2213
Diagonalized JT*J matrix:
J[15,23](DSO) -1.476 -1.461 0.913 iso= -0.675
J[15,23](PSO) 1.403 1.411 -0.794 iso= 0.674
J[15,23](FC) 0.207 0.207 0.207 iso= 0.207
J[15,23](SD) -0.020 -0.005 -0.029 iso= -0.018
J[15,23](SD/FC) -0.007 0.006 0.001 iso= -0.000
--------------- --------------- --------------- ---------------
J[15,23](Total) 0.106 0.158 0.298 iso= 0.187
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 25
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7598
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.9396 0.3913 -1.3283
1.0632 -0.5994 -1.2582
-0.5718 -0.3049 0.0389
Paramagnetic contribution to J (Hz):
0.9777 -0.3170 1.2517
-1.0002 0.5667 1.2190
0.4897 0.2477 -0.0429
Fermi-contact contribution to J (Hz):
0.0531 0.0000 0.0000
0.0000 0.0531 0.0000
0.0000 0.0000 0.0531
Spin-dipolar contribution to J (Hz):
0.0093 -0.0120 0.0015
0.0125 0.0137 -0.0046
-0.0096 -0.0022 0.0037
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0891 -0.0177 -0.0152
-0.0177 0.0214 -0.0320
-0.0152 -0.0320 0.0677
Total spin-spin coupling tensor J (Hz):
0.0114 0.0446 -0.0902
0.0578 0.0555 -0.0758
-0.1069 -0.0914 0.1205
Diagonalized JT*J matrix:
J[15,25](DSO) -1.222 -1.501 1.223 iso= -0.500
J[15,25](PSO) 1.151 1.451 -1.100 iso= 0.501
J[15,25](FC) 0.053 0.053 0.053 iso= 0.053
J[15,25](SD) 0.010 0.003 0.013 iso= 0.009
J[15,25](SD/FC) 0.010 -0.052 0.042 iso= -0.000
--------------- --------------- --------------- ---------------
J[15,25](Total) 0.001 -0.045 0.232 iso= 0.062
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4573
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.1257 1.2356 -2.3623
0.8141 1.7837 -6.2182
0.1569 0.5535 -1.7494
Paramagnetic contribution to J (Hz):
0.7309 -0.9724 2.1456
-0.5168 -1.3760 5.6745
-0.5796 -1.6363 0.9784
Fermi-contact contribution to J (Hz):
10.6197 0.0000 0.0000
0.0000 10.6197 0.0000
0.0000 0.0000 10.6197
Spin-dipolar contribution to J (Hz):
-0.1363 0.1192 -0.1698
0.0602 0.0793 -0.4871
0.1353 0.3462 0.0099
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1100 -0.1050 0.0831
-0.1050 -0.2114 0.2512
0.0831 0.2512 0.1014
Total spin-spin coupling tensor J (Hz):
10.1987 0.2772 -0.3033
0.2525 10.8953 -0.7796
-0.2042 -0.4853 9.9599
Diagonalized JT*J matrix:
J[16,17](DSO) -3.422 -1.437 3.767 iso= -0.364
J[16,17](PSO) 2.203 0.958 -2.827 iso= 0.111
J[16,17](FC) 10.620 10.620 10.620 iso= 10.620
J[16,17](SD) -0.027 -0.169 0.149 iso= -0.016
J[16,17](SD/FC) 0.245 0.140 -0.385 iso= 0.000
--------------- --------------- --------------- ---------------
J[16,17](Total) 9.618 10.112 11.324 iso= 10.351
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1086
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.1510 -0.0723 -0.7667
-0.1344 -4.8642 -3.0721
-0.4137 -2.1310 1.2159
Paramagnetic contribution to J (Hz):
4.8510 0.1177 0.5605
0.1707 4.7501 2.5549
0.2482 1.7626 -1.8654
Fermi-contact contribution to J (Hz):
17.9170 0.0000 0.0000
0.0000 17.9170 0.0000
0.0000 0.0000 17.9170
Spin-dipolar contribution to J (Hz):
0.0195 0.1674 0.0441
0.1700 0.4026 0.0604
0.0307 0.0386 0.2481
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.2375 -0.5711 0.1437
-0.5711 -1.1540 0.3087
0.1437 0.3087 0.9165
Total spin-spin coupling tensor J (Hz):
17.8741 -0.3583 -0.0185
-0.3647 17.0515 -0.1480
0.0088 -0.0211 18.4321
Diagonalized JT*J matrix:
J[16,18](DSO) -5.222 -5.068 1.491 iso= -2.933
J[16,18](PSO) 5.061 4.766 -2.091 iso= 2.579
J[16,18](FC) 17.917 17.917 17.917 iso= 17.917
J[16,18](SD) 0.472 -0.045 0.244 iso= 0.223
J[16,18](SD/FC) -1.317 0.440 0.877 iso= 0.000
--------------- --------------- --------------- ---------------
J[16,18](Total) 16.911 18.009 18.438 iso= 17.786
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.2970
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.0038 -2.0467 -3.1793
0.0375 -1.6180 2.0075
-0.4926 1.5241 0.8910
Paramagnetic contribution to J (Hz):
0.8923 1.8889 3.0256
-0.2067 1.6420 -1.7667
0.3523 -1.3193 -0.8459
Fermi-contact contribution to J (Hz):
-0.1569 0.0000 0.0000
0.0000 -0.1569 0.0000
0.0000 0.0000 -0.1569
Spin-dipolar contribution to J (Hz):
-0.0193 -0.0174 -0.0133
-0.0060 -0.0176 0.0209
0.0262 -0.0314 0.0128
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0355 0.1271 -0.0480
0.1271 -0.1930 -0.1087
-0.0480 -0.1087 0.1575
Total spin-spin coupling tensor J (Hz):
-0.2523 -0.0482 -0.2151
-0.0481 -0.3436 0.1530
-0.1621 0.0647 0.0584
Diagonalized JT*J matrix:
J[16,19](DSO) 2.892 -2.100 -2.523 iso= -0.577
J[16,19](PSO) -2.578 1.898 2.369 iso= 0.563
J[16,19](FC) -0.157 -0.157 -0.157 iso= -0.157
J[16,19](SD) -0.004 -0.015 -0.005 iso= -0.008
J[16,19](SD/FC) -0.010 0.038 -0.029 iso= -0.000
--------------- --------------- --------------- ---------------
J[16,19](Total) 0.143 -0.336 -0.345 iso= -0.179
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9474
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.9675 0.2718 -0.0454
0.1603 -0.6894 3.1670
-0.0786 1.8188 -0.7871
Paramagnetic contribution to J (Hz):
2.8359 -0.2788 0.0306
-0.1729 0.8199 -2.9830
0.0508 -1.6346 0.7886
Fermi-contact contribution to J (Hz):
-0.2801 0.0000 0.0000
0.0000 -0.2801 0.0000
0.0000 0.0000 -0.2801
Spin-dipolar contribution to J (Hz):
0.0098 0.0346 0.0219
-0.0141 0.0002 0.0038
-0.0077 -0.0277 0.0015
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.2045 0.0694 0.0203
0.0694 -0.2084 -0.1314
0.0203 -0.1314 0.0039
Total spin-spin coupling tensor J (Hz):
-0.1973 0.0969 0.0274
0.0427 -0.3579 0.0563
-0.0151 0.0251 -0.2732
Diagonalized JT*J matrix:
J[16,20](DSO) -2.332 0.210 -2.321 iso= -1.481
J[16,20](PSO) 2.237 -0.117 2.324 iso= 1.481
J[16,20](FC) -0.280 -0.280 -0.280 iso= -0.280
J[16,20](SD) 0.016 -0.007 0.003 iso= 0.004
J[16,20](SD/FC) 0.192 -0.071 -0.121 iso= 0.000
--------------- --------------- --------------- ---------------
J[16,20](Total) -0.168 -0.266 -0.395 iso= -0.276
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4862
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.3036 -2.1246 -1.5262
0.0011 2.2223 1.9570
0.5664 -1.9976 1.3190
Paramagnetic contribution to J (Hz):
-3.3927 1.6288 1.6111
-0.4766 -1.7796 -2.0764
-0.4804 1.8553 -1.6735
Fermi-contact contribution to J (Hz):
0.1127 0.0000 0.0000
0.0000 0.1127 0.0000
0.0000 0.0000 0.1127
Spin-dipolar contribution to J (Hz):
0.0124 0.0006 0.0301
-0.0911 -0.0209 -0.0955
-0.0402 0.1036 -0.0515
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.2357 -0.5150 -0.0128
-0.5150 0.1276 -0.0079
-0.0128 -0.0079 -0.3632
Total spin-spin coupling tensor J (Hz):
0.2716 -1.0101 0.1022
-1.0816 0.6620 -0.2228
0.0330 -0.0466 -0.6566
Diagonalized JT*J matrix:
J[16,21](DSO) 2.046 1.207 3.592 iso= 2.282
J[16,21](PSO) -2.394 -1.569 -2.883 iso= -2.282
J[16,21](FC) 0.113 0.113 0.113 iso= 0.113
J[16,21](SD) -0.044 -0.050 0.034 iso= -0.020
J[16,21](SD/FC) -0.304 -0.353 0.657 iso= -0.000
--------------- --------------- --------------- ---------------
J[16,21](Total) -0.583 -0.653 1.513 iso= 0.092
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5293
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.3559 -0.3361 -0.1891
-0.0625 0.8683 0.9322
0.1259 -1.5498 -0.7101
Paramagnetic contribution to J (Hz):
0.2992 0.2999 0.2138
0.0408 -0.7484 -0.9917
-0.1157 1.5020 0.6611
Fermi-contact contribution to J (Hz):
0.0208 0.0000 0.0000
0.0000 0.0208 0.0000
0.0000 0.0000 0.0208
Spin-dipolar contribution to J (Hz):
0.0047 0.0240 0.0025
-0.0161 -0.0281 -0.0022
-0.0075 -0.0026 -0.0140
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0070 -0.0083 0.0029
-0.0083 0.0254 -0.0130
0.0029 -0.0130 -0.0184
Total spin-spin coupling tensor J (Hz):
-0.0382 -0.0205 0.0301
-0.0462 0.1380 -0.0747
0.0055 -0.0633 -0.0606
Diagonalized JT*J matrix:
J[16,22](DSO) -0.371 -0.684 0.858 iso= -0.066
J[16,22](PSO) 0.312 0.620 -0.721 iso= 0.071
J[16,22](FC) 0.021 0.021 0.021 iso= 0.021
J[16,22](SD) 0.004 -0.017 -0.025 iso= -0.012
J[16,22](SD/FC) -0.009 -0.021 0.030 iso= 0.000
--------------- --------------- --------------- ---------------
J[16,22](Total) -0.043 -0.081 0.163 iso= 0.013
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7971
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.3163 0.5567 -0.0225
0.0621 0.7225 1.3960
-0.0894 0.4523 -1.2783
Paramagnetic contribution to J (Hz):
1.2586 -0.5546 0.0251
-0.0585 -0.6083 -1.3836
0.0963 -0.4236 1.2312
Fermi-contact contribution to J (Hz):
0.0869 0.0000 0.0000
0.0000 0.0869 0.0000
0.0000 0.0000 0.0869
Spin-dipolar contribution to J (Hz):
-0.0103 0.0007 -0.0208
0.0057 0.0009 0.0315
-0.0017 -0.0138 0.0190
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0026 0.0477 -0.0109
0.0477 -0.0260 0.0718
-0.0109 0.0718 0.0234
Total spin-spin coupling tensor J (Hz):
0.0215 0.0505 -0.0292
0.0570 0.1759 0.1157
-0.0057 0.0866 0.0821
Diagonalized JT*J matrix:
J[16,23](DSO) -1.439 -1.380 0.947 iso= -0.624
J[16,23](PSO) 1.407 1.342 -0.868 iso= 0.627
J[16,23](FC) 0.087 0.087 0.087 iso= 0.087
J[16,23](SD) -0.016 0.013 0.012 iso= 0.003
J[16,23](SD/FC) -0.058 -0.009 0.067 iso= 0.000
--------------- --------------- --------------- ---------------
J[16,23](Total) -0.019 0.053 0.245 iso= 0.093
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 25
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9483
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.0511 0.4057 1.0030
1.0633 0.4349 0.8102
-0.3943 -0.2213 -0.3365
Paramagnetic contribution to J (Hz):
-0.0037 -0.3290 -1.0057
-0.9919 -0.4325 -0.8122
0.4047 0.2335 0.2800
Fermi-contact contribution to J (Hz):
-0.0026 0.0000 0.0000
0.0000 -0.0026 0.0000
0.0000 0.0000 -0.0026
Spin-dipolar contribution to J (Hz):
0.0063 -0.0057 0.0039
0.0116 0.0059 -0.0070
0.0012 -0.0065 0.0056
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0045 0.0193 0.0230
0.0193 0.0172 0.0174
0.0230 0.0174 -0.0127
Total spin-spin coupling tensor J (Hz):
0.0466 0.0904 0.0242
0.1023 0.0228 0.0084
0.0345 0.0232 -0.0663
Diagonalized JT*J matrix:
J[16,25](DSO) -0.431 -0.321 0.902 iso= 0.050
J[16,25](PSO) 0.376 0.267 -0.800 iso= -0.052
J[16,25](FC) -0.003 -0.003 -0.003 iso= -0.003
J[16,25](SD) 0.009 -0.001 0.009 iso= 0.006
J[16,25](SD/FC) -0.010 -0.013 0.023 iso= -0.000
--------------- --------------- --------------- ---------------
J[16,25](Total) -0.058 -0.070 0.131 iso= 0.001
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8797
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-6.3356 0.5435 1.0261
-0.0384 -6.8120 1.0051
4.3135 9.8427 3.3661
Paramagnetic contribution to J (Hz):
5.3556 0.0582 -0.6879
0.5633 6.9308 -0.6773
-3.5243 -8.3136 -1.3050
Fermi-contact contribution to J (Hz):
3.1701 0.0000 0.0000
0.0000 3.1701 0.0000
0.0000 0.0000 3.1701
Spin-dipolar contribution to J (Hz):
-0.0714 0.3396 -0.3426
0.2093 0.5861 -1.0653
0.3579 0.8478 0.5252
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
2.8738 -1.8084 -0.1712
-1.8084 -1.4325 0.4375
-0.1712 0.4375 -1.4413
Total spin-spin coupling tensor J (Hz):
4.9924 -0.8670 -0.1757
-1.0743 2.4425 -0.3000
0.9758 2.8144 4.3150
Diagonalized JT*J matrix:
J[17,18](DSO) -8.545 -5.390 4.153 iso= -3.261
J[17,18](PSO) 8.530 4.527 -2.076 iso= 3.660
J[17,18](FC) 3.170 3.170 3.170 iso= 3.170
J[17,18](SD) 0.721 -0.108 0.427 iso= 0.347
J[17,18](SD/FC) -2.187 3.060 -0.873 iso= 0.000
--------------- --------------- --------------- ---------------
J[17,18](Total) 1.689 5.259 4.801 iso= 3.917
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2779
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.3899 -1.8753 -0.4470
0.5433 0.5183 0.7796
0.1542 1.1504 -0.8228
Paramagnetic contribution to J (Hz):
1.3056 1.8260 0.4438
-0.5630 -0.3864 -0.7171
-0.1299 -1.1096 0.7452
Fermi-contact contribution to J (Hz):
0.2176 0.0000 0.0000
0.0000 0.2176 0.0000
0.0000 0.0000 0.2176
Spin-dipolar contribution to J (Hz):
-0.0040 0.0011 -0.0130
-0.0343 0.0214 -0.0123
-0.0042 -0.0496 0.0297
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0211 0.0193 -0.0254
0.0193 -0.0695 0.0756
-0.0254 0.0756 0.0484
Total spin-spin coupling tensor J (Hz):
0.1505 -0.0289 -0.0416
-0.0346 0.3014 0.1259
-0.0054 0.0669 0.2181
Diagonalized JT*J matrix:
J[17,19](DSO) -1.491 -1.301 1.098 iso= -0.565
J[17,19](PSO) 1.408 1.247 -0.990 iso= 0.555
J[17,19](FC) 0.218 0.218 0.218 iso= 0.218
J[17,19](SD) -0.009 0.056 0.001 iso= 0.016
J[17,19](SD/FC) 0.018 -0.063 0.045 iso= 0.000
--------------- --------------- --------------- ---------------
J[17,19](Total) 0.143 0.156 0.371 iso= 0.223
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4582
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.4516 -1.1105 -0.0268
0.4520 0.6962 0.4980
-0.2716 -1.5392 -0.3584
Paramagnetic contribution to J (Hz):
0.3800 1.0926 0.0331
-0.4878 -0.5712 -0.5549
0.2733 1.4822 0.3232
Fermi-contact contribution to J (Hz):
0.0172 0.0000 0.0000
0.0000 0.0172 0.0000
0.0000 0.0000 0.0172
Spin-dipolar contribution to J (Hz):
-0.0002 -0.0086 0.0052
0.0139 -0.0218 -0.0057
-0.0294 0.0165 -0.0129
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0156 -0.0091 -0.0023
-0.0091 0.0314 -0.0153
-0.0023 -0.0153 -0.0157
Total spin-spin coupling tensor J (Hz):
-0.0702 -0.0356 0.0092
-0.0309 0.1518 -0.0780
-0.0300 -0.0559 -0.0466
Diagonalized JT*J matrix:
J[17,21](DSO) -0.300 -0.751 0.937 iso= -0.038
J[17,21](PSO) 0.246 0.679 -0.793 iso= 0.044
J[17,21](FC) 0.017 0.017 0.017 iso= 0.017
J[17,21](SD) 0.002 -0.012 -0.025 iso= -0.012
J[17,21](SD/FC) -0.014 -0.022 0.036 iso= 0.000
--------------- --------------- --------------- ---------------
J[17,21](Total) -0.048 -0.089 0.172 iso= 0.012
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5628
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.1873 -2.1627 1.2182
0.0183 1.0865 -1.7371
-0.0146 0.8232 -0.1975
Paramagnetic contribution to J (Hz):
-0.3062 2.0387 -1.1890
-0.1313 -0.8608 1.6630
0.0738 -0.8902 0.0677
Fermi-contact contribution to J (Hz):
0.1178 0.0000 0.0000
0.0000 0.1178 0.0000
0.0000 0.0000 0.1178
Spin-dipolar contribution to J (Hz):
0.0135 0.0026 -0.0131
0.0014 0.0465 -0.0176
-0.0436 0.0187 -0.0027
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0365 -0.1186 0.0184
-0.1186 -0.0078 -0.0485
0.0184 -0.0485 -0.0287
Total spin-spin coupling tensor J (Hz):
0.0489 -0.2400 0.0345
-0.2301 0.3821 -0.1402
0.0339 -0.0968 -0.0434
Diagonalized JT*J matrix:
J[18,19](DSO) -0.702 -0.191 1.969 iso= 0.359
J[18,19](PSO) 0.532 0.070 -1.702 iso= -0.366
J[18,19](FC) 0.118 0.118 0.118 iso= 0.118
J[18,19](SD) 0.035 -0.007 0.029 iso= 0.019
J[18,19](SD/FC) -0.030 -0.083 0.113 iso= 0.000
--------------- --------------- --------------- ---------------
J[18,19](Total) -0.047 -0.094 0.528 iso= 0.129
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5401
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.3345 0.1432 -0.0269
0.3017 1.0000 -1.5442
0.0772 1.0129 -1.5600
Paramagnetic contribution to J (Hz):
1.2596 -0.1294 0.0284
-0.2915 -0.8482 1.5264
-0.0693 -1.0609 1.4837
Fermi-contact contribution to J (Hz):
-0.1570 0.0000 0.0000
0.0000 -0.1570 0.0000
0.0000 0.0000 -0.1570
Spin-dipolar contribution to J (Hz):
-0.0102 -0.0007 -0.0062
-0.0009 -0.0189 -0.0328
0.0189 0.0294 -0.0023
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0285 0.0353 0.0228
0.0353 0.0474 0.0485
0.0228 0.0485 -0.0758
Total spin-spin coupling tensor J (Hz):
-0.2137 0.0483 0.0181
0.0447 0.0232 -0.0022
0.0496 0.0299 -0.3115
Diagonalized JT*J matrix:
J[18,20](DSO) 0.886 -1.271 -1.509 iso= -0.632
J[18,20](PSO) -0.750 1.211 1.434 iso= 0.632
J[18,20](FC) -0.157 -0.157 -0.157 iso= -0.157
J[18,20](SD) -0.019 -0.006 -0.007 iso= -0.010
J[18,20](SD/FC) 0.072 0.010 -0.082 iso= 0.000
--------------- --------------- --------------- ---------------
J[18,20](Total) 0.032 -0.213 -0.321 iso= -0.167
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7457
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.1577 -0.9119 0.8113
0.1150 -0.9038 -0.9670
-0.0206 -1.2828 0.2784
Paramagnetic contribution to J (Hz):
1.1014 0.8869 -0.7889
-0.1442 0.9422 0.8806
0.0464 1.2096 -0.2495
Fermi-contact contribution to J (Hz):
0.0777 0.0000 0.0000
0.0000 0.0777 0.0000
0.0000 0.0000 0.0777
Spin-dipolar contribution to J (Hz):
0.0115 -0.0058 0.0138
0.0285 -0.0037 0.0125
0.0199 -0.0210 0.0045
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0155 0.0233 0.0200
0.0233 -0.0943 -0.0126
0.0200 -0.0126 0.0788
Total spin-spin coupling tensor J (Hz):
0.0485 -0.0075 0.0562
0.0227 0.0181 -0.0864
0.0657 -0.1069 0.1899
Diagonalized JT*J matrix:
J[18,21](DSO) -1.599 -1.246 1.062 iso= -0.594
J[18,21](PSO) 1.571 1.185 -0.962 iso= 0.598
J[18,21](FC) 0.078 0.078 0.078 iso= 0.078
J[18,21](SD) 0.002 -0.001 0.012 iso= 0.004
J[18,21](SD/FC) -0.062 0.006 0.056 iso= -0.000
--------------- --------------- --------------- ---------------
J[18,21](Total) -0.011 0.021 0.246 iso= 0.085
-----------------------------------------------------------
NUCLEUS A = H 19 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7878
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.6730 4.1547 -1.6300
10.4191 0.1007 -2.6702
5.4103 2.8411 -6.9422
Paramagnetic contribution to J (Hz):
-0.6314 -2.5134 1.3674
-8.3382 0.4445 2.9500
-5.1760 -2.1523 6.1746
Fermi-contact contribution to J (Hz):
-12.7292 0.0000 0.0000
0.0000 -12.7292 0.0000
0.0000 0.0000 -12.7292
Spin-dipolar contribution to J (Hz):
0.4211 -0.0078 -0.6724
0.5149 0.2656 0.1707
-0.0374 0.6461 0.4911
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0771 -1.4868 2.2188
-1.4868 0.8340 -2.4468
2.2188 -2.4468 -0.7566
Total spin-spin coupling tensor J (Hz):
-11.3437 0.1466 1.2838
1.1090 -11.0845 -1.9963
2.4156 -1.1119 -13.7623
Diagonalized JT*J matrix:
J[19,20](DSO) -5.328 8.123 -7.964 iso= -1.723
J[19,20](PSO) 4.043 -5.484 7.429 iso= 1.996
J[19,20](FC) -12.729 -12.729 -12.729 iso= -12.729
J[19,20](SD) -0.282 0.593 0.866 iso= 0.393
J[19,20](SD/FC) 4.086 -1.083 -3.003 iso= 0.000
--------------- --------------- --------------- ---------------
J[19,20](Total) -10.211 -10.579 -15.401 iso= -12.063
-----------------------------------------------------------
NUCLEUS A = H 19 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5409
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.5730 -0.4609 1.9726
-0.3832 -2.2921 1.9931
-3.8051 -1.3882 4.1665
Paramagnetic contribution to J (Hz):
2.1605 0.4293 -2.0256
0.4300 1.9152 -2.0833
3.7520 1.3221 -3.3114
Fermi-contact contribution to J (Hz):
4.3104 0.0000 0.0000
0.0000 4.3104 0.0000
0.0000 0.0000 4.3104
Spin-dipolar contribution to J (Hz):
0.1053 0.1425 0.0692
0.0185 0.0626 0.0485
-0.0466 -0.1196 0.1964
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0605 -0.1556 -0.0715
-0.1556 -0.0647 0.6839
-0.0715 0.6839 0.1252
Total spin-spin coupling tensor J (Hz):
3.9427 -0.0447 -0.0554
-0.0902 3.9314 0.6422
-0.1713 0.4982 5.4870
Diagonalized JT*J matrix:
J[19,21](DSO) -1.958 -2.602 3.862 iso= -0.233
J[19,21](PSO) 1.734 2.196 -3.166 iso= 0.255
J[19,21](FC) 4.310 4.310 4.310 iso= 4.310
J[19,21](SD) 0.115 0.092 0.157 iso= 0.121
J[19,21](SD/FC) -0.461 -0.059 0.519 iso= -0.000
--------------- --------------- --------------- ---------------
J[19,21](Total) 3.741 3.938 5.683 iso= 4.454
-----------------------------------------------------------
NUCLEUS A = H 19 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1741
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.6110 -0.0721 0.1244
1.2425 -1.7556 -1.4669
-1.7663 -1.5135 -0.1016
Paramagnetic contribution to J (Hz):
2.5060 0.0996 -0.1383
-1.2072 1.7669 1.3522
1.7258 1.3602 0.1747
Fermi-contact contribution to J (Hz):
-1.5603 0.0000 0.0000
0.0000 -1.5603 0.0000
0.0000 0.0000 -1.5603
Spin-dipolar contribution to J (Hz):
-0.0209 -0.0025 -0.0050
0.0104 0.0266 0.0007
0.0074 0.0176 0.0462
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0257 0.3009 -0.0020
0.3009 0.4902 0.3136
-0.0020 0.3136 -0.5158
Total spin-spin coupling tensor J (Hz):
-1.6606 0.3260 -0.0208
0.3467 -1.0323 0.1995
-0.0350 0.1779 -1.9568
Diagonalized JT*J matrix:
J[19,22](DSO) -1.920 -2.191 -0.358 iso= -1.489
J[19,22](PSO) 1.899 2.097 0.451 iso= 1.483
J[19,22](FC) -1.560 -1.560 -1.560 iso= -1.560
J[19,22](SD) 0.026 -0.006 0.033 iso= 0.017
J[19,22](SD/FC) 0.693 -0.101 -0.592 iso= 0.000
--------------- --------------- --------------- ---------------
J[19,22](Total) -0.862 -1.762 -2.026 iso= -1.550
-----------------------------------------------------------
NUCLEUS A = H 19 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5993
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.1810 1.0290 -1.0805
2.7567 -0.1529 -2.4413
-0.7545 0.0875 -1.9920
Paramagnetic contribution to J (Hz):
1.0830 -0.8738 1.0282
-2.6053 0.2943 2.2917
0.6526 -0.2850 1.8923
Fermi-contact contribution to J (Hz):
-2.2920 0.0000 0.0000
0.0000 -2.2920 0.0000
0.0000 0.0000 -2.2920
Spin-dipolar contribution to J (Hz):
-0.0055 -0.0537 -0.0036
0.0076 -0.0260 -0.0182
-0.0037 0.0673 -0.0492
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1548 -0.0166 -0.1021
-0.0166 -0.1755 -0.4958
-0.1021 -0.4958 0.0207
Total spin-spin coupling tensor J (Hz):
-2.2407 0.0848 -0.1580
0.1424 -2.3521 -0.6635
-0.2078 -0.6259 -2.4201
Diagonalized JT*J matrix:
J[19,23](DSO) 1.241 -2.337 -2.229 iso= -1.109
J[19,23](PSO) -0.973 2.168 2.074 iso= 1.090
J[19,23](FC) -2.292 -2.292 -2.292 iso= -2.292
J[19,23](SD) -0.064 0.000 -0.017 iso= -0.027
J[19,23](SD/FC) 0.423 0.149 -0.572 iso= 0.000
--------------- --------------- --------------- ---------------
J[19,23](Total) -1.665 -2.312 -3.036 iso= -2.338
-----------------------------------------------------------
NUCLEUS A = H 20 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1179
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.6862 1.6331 2.7196
1.0363 -4.0474 2.7164
1.7271 3.1953 0.0157
Paramagnetic contribution to J (Hz):
3.4983 -1.6019 -2.4449
-0.9589 3.7242 -2.4847
-1.5153 -3.1013 0.3048
Fermi-contact contribution to J (Hz):
12.7415 0.0000 0.0000
0.0000 12.7415 0.0000
0.0000 0.0000 12.7415
Spin-dipolar contribution to J (Hz):
0.0154 -0.0405 -0.0456
-0.0232 -0.0177 0.0038
-0.0412 -0.0020 -0.1212
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.3752 0.1199 -0.2238
0.1199 0.3236 0.3296
-0.2238 0.3296 -0.6989
Total spin-spin coupling tensor J (Hz):
12.9442 0.1107 0.0053
0.1742 12.7242 0.5650
-0.0532 0.4215 12.2419
Diagonalized JT*J matrix:
J[20,21](DSO) -3.640 -4.582 0.504 iso= -2.573
J[20,21](PSO) 3.656 4.305 -0.433 iso= 2.509
J[20,21](FC) 12.741 12.741 12.741 iso= 12.741
J[20,21](SD) -0.094 0.040 -0.069 iso= -0.041
J[20,21](SD/FC) -0.738 0.374 0.364 iso= -0.000
--------------- --------------- --------------- ---------------
J[20,21](Total) 11.925 12.878 13.107 iso= 12.637
-----------------------------------------------------------
NUCLEUS A = H 20 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7496
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.5823 0.0262 0.6113
-0.3653 -3.1523 -1.7767
0.7736 0.3492 1.2135
Paramagnetic contribution to J (Hz):
2.4214 -0.0578 -0.6200
0.3140 3.0237 1.5616
-0.7777 -0.5043 -1.1408
Fermi-contact contribution to J (Hz):
-0.1162 0.0000 0.0000
0.0000 -0.1162 0.0000
0.0000 0.0000 -0.1162
Spin-dipolar contribution to J (Hz):
0.0050 -0.0170 0.0212
0.0220 0.0239 0.0611
-0.0285 -0.0596 -0.0072
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.2928 -0.0762 -0.1035
-0.0762 0.0140 0.1062
-0.1035 0.1062 -0.3071
Total spin-spin coupling tensor J (Hz):
0.0207 -0.1248 -0.0909
-0.1055 -0.2068 -0.0478
-0.1360 -0.1084 -0.3577
Diagonalized JT*J matrix:
J[20,22](DSO) -2.721 -1.342 -0.458 iso= -1.507
J[20,22](PSO) 2.576 1.432 0.297 iso= 1.435
J[20,22](FC) -0.116 -0.116 -0.116 iso= -0.116
J[20,22](SD) 0.006 0.015 0.001 iso= 0.007
J[20,22](SD/FC) 0.336 -0.173 -0.163 iso= -0.000
--------------- --------------- --------------- ---------------
J[20,22](Total) 0.081 -0.185 -0.440 iso= -0.181
-----------------------------------------------------------
NUCLEUS A = H 20 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4586
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.3639 0.4262 -1.6265
-0.6337 1.3142 -4.5315
0.2266 1.0839 2.2872
Paramagnetic contribution to J (Hz):
-1.7767 -0.4338 1.5285
0.6578 -1.2332 3.8643
-0.3544 -1.7511 -2.0752
Fermi-contact contribution to J (Hz):
-0.4219 0.0000 0.0000
0.0000 -0.4219 0.0000
0.0000 0.0000 -0.4219
Spin-dipolar contribution to J (Hz):
0.0158 0.0278 0.0420
0.0653 0.1132 0.0447
0.0004 -0.0950 0.1160
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1940 -0.0598 -0.2072
-0.0598 0.0242 -0.5721
-0.2072 -0.5721 0.1695
Total spin-spin coupling tensor J (Hz):
-1.0129 -0.0396 -0.2632
0.0297 -0.2036 -1.1945
-0.3346 -1.3343 0.0755
Diagonalized JT*J matrix:
J[20,23](DSO) 1.428 3.353 0.184 iso= 1.655
J[20,23](PSO) -1.806 -2.688 -0.591 iso= -1.695
J[20,23](FC) -0.422 -0.422 -0.422 iso= -0.422
J[20,23](SD) -0.009 0.133 0.121 iso= 0.082
J[20,23](SD/FC) -0.119 0.551 -0.432 iso= -0.000
--------------- --------------- --------------- ---------------
J[20,23](Total) -0.928 0.927 -1.139 iso= -0.380
-----------------------------------------------------------
NUCLEUS A = H 20 NUCLEUS B = H 25
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6627
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.3469 -0.9528 -0.8981
0.8251 -0.0614 -0.3449
-0.4407 0.5197 0.8255
Paramagnetic contribution to J (Hz):
-0.2649 0.9522 0.8245
-0.8364 -0.0149 0.3528
0.3723 -0.5207 -0.8497
Fermi-contact contribution to J (Hz):
-0.0061 0.0000 0.0000
0.0000 -0.0061 0.0000
0.0000 0.0000 -0.0061
Spin-dipolar contribution to J (Hz):
0.0052 0.0047 -0.0033
-0.0054 0.0011 0.0011
-0.0038 0.0006 0.0031
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0126 -0.0154 -0.0527
-0.0154 -0.0291 0.0061
-0.0527 0.0061 0.0164
Total spin-spin coupling tensor J (Hz):
0.0937 -0.0113 -0.1296
-0.0321 -0.1104 0.0151
-0.1249 0.0057 -0.0107
Diagonalized JT*J matrix:
J[20,25](DSO) 0.004 -0.001 1.108 iso= 0.370
J[20,25](PSO) -0.060 -0.073 -0.996 iso= -0.376
J[20,25](FC) -0.006 -0.006 -0.006 iso= -0.006
J[20,25](SD) 0.000 0.001 0.008 iso= 0.003
J[20,25](SD/FC) -0.033 -0.028 0.060 iso= 0.000
--------------- --------------- --------------- ---------------
J[20,25](Total) -0.094 -0.107 0.174 iso= -0.009
-----------------------------------------------------------
NUCLEUS A = H 21 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4515
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.4864 0.0441 0.0676
2.3439 2.7484 1.3751
-2.5213 -4.9487 -2.5850
Paramagnetic contribution to J (Hz):
0.9837 0.3071 -0.5447
-2.1557 -2.0798 -2.1799
2.2453 4.6465 1.6517
Fermi-contact contribution to J (Hz):
10.6626 0.0000 0.0000
0.0000 10.6626 0.0000
0.0000 0.0000 10.6626
Spin-dipolar contribution to J (Hz):
-0.1246 -0.0325 0.1786
0.2228 0.1061 0.3284
-0.1348 -0.4683 -0.0152
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1032 -0.1215 0.0606
-0.1215 -0.2958 0.1631
0.0606 0.1631 0.1922
Total spin-spin coupling tensor J (Hz):
10.1384 0.1972 -0.2379
0.2894 11.1416 -0.3133
-0.3502 -0.6073 9.9063
Diagonalized JT*J matrix:
J[21,22](DSO) -3.523 -1.526 3.726 iso= -0.441
J[21,22](PSO) 2.300 1.043 -2.788 iso= 0.185
J[21,22](FC) 10.663 10.663 10.663 iso= 10.663
J[21,22](SD) -0.022 -0.172 0.160 iso= -0.011
J[21,22](SD/FC) 0.239 0.142 -0.381 iso= -0.000
--------------- --------------- --------------- ---------------
J[21,22](Total) 9.656 10.150 11.380 iso= 10.395
-----------------------------------------------------------
NUCLEUS A = H 21 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1061
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.7054 2.5487 1.1032
3.0512 -0.5739 2.8662
0.8785 2.1096 -4.7396
Paramagnetic contribution to J (Hz):
3.3535 -2.4858 -1.3330
-2.9356 0.6720 -3.0063
-1.1570 -2.3892 3.9432
Fermi-contact contribution to J (Hz):
17.9146 0.0000 0.0000
0.0000 17.9146 0.0000
0.0000 0.0000 17.9146
Spin-dipolar contribution to J (Hz):
0.0142 0.0820 0.0768
0.0716 0.2759 -0.1549
0.0941 -0.1254 0.3859
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.5108 -0.0633 0.3041
-0.0633 -0.5996 1.0823
0.3041 1.0823 0.0885
Total spin-spin coupling tensor J (Hz):
18.0877 0.0815 0.1511
0.1240 17.6889 0.7872
0.1197 0.6773 17.5926
Diagonalized JT*J matrix:
J[21,23](DSO) -5.220 -5.145 1.346 iso= -3.006
J[21,23](PSO) 5.062 4.843 -1.936 iso= 2.656
J[21,23](FC) 17.915 17.915 17.915 iso= 17.915
J[21,23](SD) 0.474 -0.043 0.245 iso= 0.225
J[21,23](SD/FC) -1.324 0.441 0.883 iso= -0.000
--------------- --------------- --------------- ---------------
J[21,23](Total) 16.906 18.011 18.452 iso= 17.790
-----------------------------------------------------------
NUCLEUS A = H 22 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8798
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-4.7818 -0.7223 6.2894
2.1391 -8.1846 7.8193
3.0515 -0.5490 3.1236
Paramagnetic contribution to J (Hz):
4.2120 1.1196 -4.8139
-1.3546 8.0486 -6.7854
-2.0316 0.4384 -1.2142
Fermi-contact contribution to J (Hz):
3.3002 0.0000 0.0000
0.0000 3.3002 0.0000
0.0000 0.0000 3.3002
Spin-dipolar contribution to J (Hz):
-0.0201 -0.0491 0.5138
0.5657 0.6107 0.7581
-0.2065 -1.0546 0.4511
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
2.4694 -1.7073 -1.2185
-1.7073 -1.4843 0.8268
-1.2185 0.8268 -0.9850
Total spin-spin coupling tensor J (Hz):
5.1796 -1.3592 0.7708
-0.3571 2.2907 2.6188
-0.4050 -0.3384 4.6757
Diagonalized JT*J matrix:
J[22,23](DSO) -8.558 -6.449 5.165 iso= -3.281
J[22,23](PSO) 8.540 5.288 -2.782 iso= 3.682
J[22,23](FC) 3.300 3.300 3.300 iso= 3.300
J[22,23](SD) 0.723 -0.162 0.481 iso= 0.347
J[22,23](SD/FC) -2.201 3.468 -1.267 iso= 0.000
--------------- --------------- --------------- ---------------
J[22,23](Total) 1.804 5.445 4.897 iso= 4.049
-----------------------------------------------------------
NUCLEUS A = H 23 NUCLEUS B = H 25
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4152
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.6298 -1.0494 -0.3431
0.6580 0.7927 0.2138
-0.2713 0.2869 1.0052
Paramagnetic contribution to J (Hz):
-0.5350 0.9658 0.3393
-0.7338 -0.8301 -0.2039
0.2614 -0.2783 -1.0680
Fermi-contact contribution to J (Hz):
0.0027 0.0000 0.0000
0.0000 0.0027 0.0000
0.0000 0.0000 0.0027
Spin-dipolar contribution to J (Hz):
0.0041 0.0025 -0.0013
-0.0130 0.0031 0.0007
0.0056 0.0043 -0.0016
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0416 -0.0563 -0.0342
-0.0563 -0.0039 0.0141
-0.0342 0.0141 -0.0377
Total spin-spin coupling tensor J (Hz):
0.1431 -0.1374 -0.0393
-0.1452 -0.0355 0.0248
-0.0385 0.0271 -0.0993
Diagonalized JT*J matrix:
J[23,25](DSO) 0.890 0.604 0.933 iso= 0.809
J[23,25](PSO) -0.950 -0.681 -0.802 iso= -0.811
J[23,25](FC) 0.003 0.003 0.003 iso= 0.003
J[23,25](SD) 0.001 -0.003 0.008 iso= 0.002
J[23,25](SD/FC) -0.048 -0.037 0.086 iso= -0.000
--------------- --------------- --------------- ---------------
J[23,25](Total) -0.104 -0.115 0.227 iso= 0.003
-----------------------------------------------------------
NUCLEUS A = H 24 NUCLEUS B = H 25
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8747
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
4.3306 -0.5971 -2.0176
-9.0306 -6.9296 2.1172
1.9574 0.3336 -7.0553
Paramagnetic contribution to J (Hz):
-2.0648 0.1810 1.4735
7.4873 6.9207 -2.3684
-1.9699 -0.8233 6.0552
Fermi-contact contribution to J (Hz):
2.5624 0.0000 0.0000
0.0000 2.5624 0.0000
0.0000 0.0000 2.5624
Spin-dipolar contribution to J (Hz):
0.4825 0.9009 -0.5631
-0.8957 0.5496 -0.1542
0.2808 -0.5333 0.0129
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-1.2374 0.1168 0.9618
0.1168 -1.1122 2.1829
0.9618 2.1829 2.3496
Total spin-spin coupling tensor J (Hz):
4.0733 0.6015 -0.1453
-2.3222 1.9910 1.7775
1.2301 1.1598 3.9249
Diagonalized JT*J matrix:
J[24,25](DSO) -8.180 -6.487 5.013 iso= -3.218
J[24,25](PSO) 8.227 5.253 -2.569 iso= 3.637
J[24,25](FC) 2.562 2.562 2.562 iso= 2.562
J[24,25](SD) 0.721 -0.179 0.503 iso= 0.348
J[24,25](SD/FC) -2.187 3.580 -1.393 iso= -0.000
--------------- --------------- --------------- ---------------
J[24,25](Total) 1.144 4.729 4.116 iso= 3.330
-----------------------------------------------------------------------------
SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz)
-----------------------------------------------------------------------------
10 H 11 H 12 H 13 H 14 H 15 H
10 H 0.000 4.042 3.854 -0.662 -0.643 0.046
11 H 4.042 0.000 -20.467 14.033 3.764 -0.236
12 H 3.854 -20.467 0.000 3.598 14.031 -0.251
13 H -0.662 14.033 3.598 0.000 -13.435 12.914
14 H -0.643 3.764 14.031 -13.435 0.000 2.802
15 H 0.046 -0.236 -0.251 12.914 2.802 0.000
16 H 0.000 -0.040 0.018 -0.211 -0.244 11.210
17 H 0.000 -0.001 0.043 -0.001 0.000 -0.159
18 H 0.000 0.031 0.041 0.067 -0.138 -0.499
19 H 0.000 -0.063 -0.061 -0.559 -0.004 4.656
20 H 0.000 0.061 0.051 -0.268 -0.200 3.556
21 H 0.000 0.000 -0.009 0.006 -0.041 -0.427
22 H 0.000 0.000 0.000 0.024 -0.018 0.000
23 H 0.000 0.000 0.000 0.065 0.062 0.187
24 H 11.184 -2.574 -2.743 -0.028 -0.022 0.000
25 H 18.497 -2.767 -2.905 -0.228 -0.168 0.062
16 H 17 H 18 H 19 H 20 H 21 H
10 H 0.000 0.000 0.000 0.000 0.000 0.000
11 H -0.040 -0.001 0.031 -0.063 0.061 0.000
12 H 0.018 0.043 0.041 -0.061 0.051 -0.009
13 H -0.211 -0.001 0.067 -0.559 -0.268 0.006
14 H -0.244 0.000 -0.138 -0.004 -0.200 -0.041
15 H 11.210 -0.159 -0.499 4.656 3.556 -0.427
16 H 0.000 10.351 17.786 -0.179 -0.276 0.092
17 H 10.351 0.000 3.917 0.223 0.000 0.012
18 H 17.786 3.917 0.000 0.129 -0.167 0.085
19 H -0.179 0.223 0.129 0.000 -12.063 4.454
20 H -0.276 0.000 -0.167 -12.063 0.000 12.637
21 H 0.092 0.012 0.085 4.454 12.637 0.000
22 H 0.013 0.000 0.000 -1.550 -0.181 10.395
23 H 0.093 0.000 0.000 -2.338 -0.380 17.790
24 H 0.000 0.000 0.000 0.000 0.000 0.000
25 H 0.001 0.000 0.000 0.000 -0.009 0.000
22 H 23 H 24 H 25 H
10 H 0.000 0.000 11.184 18.497
11 H 0.000 0.000 -2.574 -2.767
12 H 0.000 0.000 -2.743 -2.905
13 H 0.024 0.065 -0.028 -0.228
14 H -0.018 0.062 -0.022 -0.168
15 H 0.000 0.187 0.000 0.062
16 H 0.013 0.093 0.000 0.001
17 H 0.000 0.000 0.000 0.000
18 H 0.000 0.000 0.000 0.000
19 H -1.550 -2.338 0.000 0.000
20 H -0.181 -0.380 0.000 -0.009
21 H 10.395 17.790 0.000 0.000
22 H 0.000 4.049 0.000 0.000
23 H 4.049 0.000 0.000 0.003
24 H 0.000 0.000 0.000 3.330
25 H 0.000 0.003 3.330 0.000
NMR spin-spin coupling calculation done in 9.3 sec
Maximum memory used throughout the entire PROP-calculation: 242.0 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 ... 329.309 sec (= 5.488 min)
Startup calculation ... 11.723 sec (= 0.195 min) 3.6 %
SCF iterations ... 115.413 sec (= 1.924 min) 35.0 %
Property integrals ... 11.946 sec (= 0.199 min) 3.6 %
SCF Response ... 179.813 sec (= 2.997 min) 54.6 %
Property calculations ... 10.413 sec (= 0.174 min) 3.2 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 5 minutes 30 seconds 181 msec
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