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*****************
* O R C A *
*****************
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,###########'''' ''''###############################
,#####'' ,,,,##########,,,, '''####''' '####
,##' ,,,,###########################,,, '##
' ,,###'''' '''############,,,
,,##'' '''############,,,, ,,,,,,###''
,#'' '''#######################'''
' ''''####''''
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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 11:26:39 2026
* Host name: algochem-pc1
* Process ID: 19706
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,2}
***********************************
***************************************
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 -2.285980 0.353763 -0.195471
C -1.688450 -1.026040 -0.286331
C -0.165875 -0.994419 -0.478295
C 0.494296 0.025829 0.458387
C 2.001284 0.027558 0.444898
C 2.806276 -0.714844 -0.335323
C -0.050515 1.443806 0.165603
C -1.546332 1.465471 -0.008244
H -3.381900 0.441800 -0.290971
H -1.948883 -1.601622 0.633331
H -2.167820 -1.588275 -1.117447
H 0.261853 -2.004529 -0.311355
H 0.069295 -0.719647 -1.530399
H 0.177477 -0.222214 1.500654
H 2.466284 0.741720 1.150914
H 2.413180 -1.441547 -1.063906
H 3.901649 -0.623576 -0.271126
H 0.246351 2.139381 0.981597
H 0.442229 1.847665 -0.750394
H -2.044418 2.449723 0.023198
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.319876 0.668515 -0.369387
1 C 6.0000 0 12.011 -3.190708 -1.938935 -0.541087
2 C 6.0000 0 12.011 -0.313458 -1.879180 -0.903847
3 C 6.0000 0 12.011 0.934084 0.048810 0.866226
4 C 6.0000 0 12.011 3.781879 0.052077 0.840735
5 C 6.0000 0 12.011 5.303093 -1.350859 -0.633669
6 C 6.0000 0 12.011 -0.095460 2.728398 0.312944
7 C 6.0000 0 12.011 -2.922144 2.769339 -0.015579
8 H 1.0000 0 1.008 -6.390865 0.834881 -0.549856
9 H 1.0000 0 1.008 -3.682855 -3.026627 1.196822
10 H 1.0000 0 1.008 -4.096586 -3.001405 -2.111669
11 H 1.0000 0 1.008 0.494830 -3.788011 -0.588376
12 H 1.0000 0 1.008 0.130949 -1.359936 -2.892035
13 H 1.0000 0 1.008 0.335383 -0.419924 2.835825
14 H 1.0000 0 1.008 4.660601 1.401648 2.174912
15 H 1.0000 0 1.008 4.560249 -2.724129 -2.010491
16 H 1.0000 0 1.008 7.373048 -1.178388 -0.512354
17 H 1.0000 0 1.008 0.465536 4.042844 1.854950
18 H 1.0000 0 1.008 0.835692 3.491581 -1.418039
19 H 1.0000 0 1.008 -3.863390 4.629306 0.043838
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.506371122702 0.00000000 0.00000000
C 2 1 0 1.534954297548 112.46649250 0.00000000
C 3 2 1 1.534309258223 111.35539143 44.44974206
C 4 3 2 1.507049360408 115.18570659 173.92783773
C 5 4 3 1.344588285874 127.10131104 3.36610197
C 4 3 2 1.546997178054 110.02478611 299.54430011
C 1 2 3 1.348342608797 123.09318233 346.37372168
H 1 2 3 1.103590236351 117.50090020 166.22749559
H 2 1 3 1.115750052860 109.28216097 122.71574100
H 2 1 3 1.112051076876 109.70587608 237.03393442
H 3 2 1 1.109568572772 110.17027370 167.22043476
H 3 2 1 1.112531980529 109.45307368 284.12240027
H 4 3 2 1.117237713246 107.45046236 54.83269770
H 5 4 3 1.106666595909 114.53152326 182.10556208
H 6 5 4 1.101569291200 122.30286360 359.01220536
H 6 5 4 1.101041830160 121.06477020 179.17447512
H 7 4 3 1.112564699520 109.89378793 167.27427801
H 7 4 3 1.115772936321 109.36682303 281.98348063
H 8 1 2 1.103553470505 119.45438459 178.42574169
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.846628877953 0.00000000 0.00000000
C 2 1 0 2.900643250452 112.46649250 0.00000000
C 3 2 1 2.899424302781 111.35539143 44.44974206
C 4 3 2 2.847910561472 115.18570659 173.92783773
C 5 4 3 2.540903623180 127.10131104 3.36610197
C 4 3 2 2.923400996470 110.02478611 299.54430011
C 1 2 3 2.547998265323 123.09318233 346.37372168
H 1 2 3 2.085483310773 117.50090020 166.22749559
H 2 1 3 2.108462033813 109.28216097 122.71574100
H 2 1 3 2.101471982228 109.70587608 237.03393442
H 3 2 1 2.096780729346 110.17027370 167.22043476
H 3 2 1 2.102380758429 109.45307368 284.12240027
H 4 3 2 2.111273304523 107.45046236 54.83269770
H 5 4 3 2.091296787826 114.53152326 182.10556208
H 6 5 4 2.081664277905 122.30286360 359.01220536
H 6 5 4 2.080667520994 121.06477020 179.17447512
H 7 4 3 2.102442588360 109.89378793 167.27427801
H 7 4 3 2.108505277288 109.36682303 281.98348063
H 8 1 2 2.085413833393 119.45438459 178.42574169
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1}
Group 2 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8H basis set group => 2
Atom 9H basis set group => 2
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8H basis set group => 2
Atom 9H basis set group => 2
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
---------------------------------
AUXILIARY/C BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8H basis set group => 2
Atom 9H basis set group => 2
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
----------------------------------
AUXILIARY/JK BASIS SET INFORMATION
----------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8H basis set group => 2
Atom 9H basis set group => 2
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
---------------------------------
AUXILIARY/X BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8H basis set group => 2
Atom 9H basis set group => 2
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 20
Number of basis functions ... 1196
Number of shells ... 380
Maximum angular momentum ... 4
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 6056
# of shells in Aux-J ... 1408
Maximum angular momentum in Aux-J ... 5
Auxiliary J/K fitting basis ... AVAILABLE
# of basis functions in Aux-JK ... 6056
# of shells in Aux-JK ... 1408
Maximum angular momentum in Aux-JK ... 5
Auxiliary Correlation fitting basis ... AVAILABLE
# of basis functions in Aux-C ... 6056
# of shells in Aux-C ... 1408
Maximum angular momentum in Aux-C ... 5
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 380
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 72390
Shell pairs after pre-screening ... 51921
Total number of primitive shell pairs ... 135744
Primitive shell pairs kept ... 77059
la=0 lb=0: 7732 shell pairs
la=1 lb=0: 12391 shell pairs
la=1 lb=1: 5055 shell pairs
la=2 lb=0: 7622 shell pairs
la=2 lb=1: 6179 shell pairs
la=2 lb=2: 1911 shell pairs
la=3 lb=0: 3592 shell pairs
la=3 lb=1: 2893 shell pairs
la=3 lb=2: 1770 shell pairs
la=3 lb=3: 451 shell pairs
la=4 lb=0: 888 shell pairs
la=4 lb=1: 723 shell pairs
la=4 lb=2: 459 shell pairs
la=4 lb=3: 223 shell pairs
la=4 lb=4: 32 shell pairs
Checking whether 4 symmetric matrices of dimension 1196 fit in memory
:Max Core in MB = 4096.00
MB in use = 70.37
MB left = 4025.63
MB needed = 21.84
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.4 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.7 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.6 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 360.093368055723 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 8.007e-06
Time for diagonalization ... 0.179 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.098 sec
Total time needed ... 0.286 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 ... 90421
Total number of batches ... 1423
Average number of points per batch ... 63
Average number of grid points per atom ... 4521
Grids setup in 0.5 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 6.6 seconds
Maximum memory used throughout the entire STARTUP-calculation: 141.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 6056
General Settings:
Integral files IntName .... orca_sscc
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 60
Basis Dimension Dim .... 1196
Nuclear Repulsion ENuc .... 360.0933680557 Eh
Convergence Acceleration:
AO-DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
MO-DIIS CNVKDIIS .... off
Trust-Rad. Augm. Hess. CNVTRAH .... auto
Auto Start mean grad. ratio tolernc. .... 1.125000
Auto Start start iteration .... 50
Auto Start num. interpolation iter. .... 10
Max. Number of Micro iterations .... 24
Max. Number of Macro iterations .... Maxiter - #DIIS iter
Number of Davidson start vectors .... 2
Converg. threshold (grad. norm) .... 1.000e-05
Grad. Scal. Fac. for Micro threshold .... 0.100
Minimum threshold for Micro iter. .... 1.000e-02
NR start threshold (gradient norm) .... 1.000e-04
Initial trust radius .... 0.400
Minimum AH scaling param. (alpha) .... 1.000
Maximum AH scaling param. (alpha) .... 1000.000
Quad. conv. algorithm .... NR
White noise on init. David. guess .... on
Maximum white noise .... 0.010
Pseudo random numbers .... off
Inactive MOs .... canonical
Orbital update algorithm .... Taylor
Preconditioner .... Diag
Full preconditioner red. dimension .... 250
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Hessian update SOSCFHessUp .... L-BFGS
Autom. constraints SOSCFAutoConstrain .... off
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... SHARK and LIBINT hybrid scheme
Reset frequency DirectResetFreq .... 20
Integral Threshold Thresh .... 2.500e-11 Eh
Primitive CutOff TCut .... 2.500e-12 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-08 Eh
1-El. energy change .... 1.000e-05 Eh
Orbital Gradient TolG .... 1.000e-05
Orbital Rotation angle TolX .... 1.000e-05
DIIS Error TolErr .... 5.000e-07
------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities ... done
Calculating cut-offs ... done
Initializing the effective Hamiltonian ... done
Setting up the integral package (SHARK) ... done
Starting the Coulomb interaction ... done ( 0.3 sec)
Making the grid ... done ( 0.1 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.3 sec)
promolecular density results
# of electrons = 59.992342911
EX = -44.388791228
EC = -1.955030188
EX+EC = -46.343821417
Transforming the Hamiltonian ... done ( 0.1 sec)
Diagonalizing the Hamiltonian ... done ( 0.2 sec)
Back transforming the eigenvectors ... done ( 0.1 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 1.1 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
Finished Guess after 1.9 sec
Maximum memory used throughout the entire GUESS-calculation: 121.2 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -311.5218334334881547 0.00e+00 7.61e-04 2.89e-02 1.51e-01 0.700 7.3
2 -311.6304683145407353 -1.09e-01 5.65e-04 1.73e-02 7.05e-02 0.700 6.3
***Turning on AO-DIIS***
3 -311.6678985735990182 -3.74e-02 2.37e-04 5.83e-03 2.19e-02 0.700 6.1
4 -311.6899287125140745 -2.20e-02 4.02e-04 9.52e-03 9.95e-03 0.000 5.8
5 -311.7402351193575214 -5.03e-02 1.06e-04 2.73e-03 6.62e-03 0.000 6.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -311.7408162691586995 -5.81e-04 4.05e-05 7.65e-04 1.49e-03 5.7
*** Restarting incremental Fock matrix formation ***
7 -311.7408614806320202 -4.52e-05 4.50e-05 8.50e-04 2.79e-04 5.8
8 -311.7408639573150140 -2.48e-06 1.35e-05 4.52e-04 4.51e-04 5.0
9 -311.7408653734399877 -1.42e-06 1.27e-05 2.36e-04 3.89e-04 4.6
10 -311.7408654443834166 -7.09e-08 4.13e-06 1.35e-04 2.11e-04 4.9
11 -311.7408668773725822 -1.43e-06 5.17e-06 9.04e-05 3.38e-05 4.5
12 -311.7408668695996994 7.77e-09 1.44e-06 3.80e-05 4.81e-05 4.3
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 12 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -311.74086671773921 Eh -8482.90025 eV
Components:
Nuclear Repulsion : 360.09336805572320 Eh 9798.63870 eV
Electronic Energy : -671.83423477346241 Eh -18281.53894 eV
One Electron Energy: -1132.62313301584504 Eh -30820.24232 eV
Two Electron Energy: 460.78889824238263 Eh 12538.70338 eV
Virial components:
Potential Energy : -621.65084631853847 Eh -16915.97952 eV
Kinetic Energy : 309.90997960079920 Eh 8433.07927 eV
Virial Ratio : 2.00590780303138
DFT components:
N(Alpha) : 30.000025532263 electrons
N(Beta) : 30.000025532263 electrons
N(Total) : 60.000051064526 electrons
E(X) : -45.437174699857 Eh
E(C) : -1.951298131665 Eh
E(XC) : -47.388472831522 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -7.7729e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.7977e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.4443e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.4859e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 4.8088e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.3392e-04 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.898151 -269.3424
1 2.0000 -9.891541 -269.1625
2 2.0000 -9.891435 -269.1596
3 2.0000 -9.890076 -269.1227
4 2.0000 -9.885441 -268.9965
5 2.0000 -9.884182 -268.9623
6 2.0000 -9.883553 -268.9451
7 2.0000 -9.879654 -268.8390
8 2.0000 -0.765890 -20.8409
9 2.0000 -0.706587 -19.2272
10 2.0000 -0.672326 -18.2949
11 2.0000 -0.648202 -17.6385
12 2.0000 -0.559335 -15.2203
13 2.0000 -0.556299 -15.1377
14 2.0000 -0.486399 -13.2356
15 2.0000 -0.460247 -12.5240
16 2.0000 -0.439801 -11.9676
17 2.0000 -0.413450 -11.2506
18 2.0000 -0.392300 -10.6750
19 2.0000 -0.374834 -10.1997
20 2.0000 -0.370190 -10.0734
21 2.0000 -0.349857 -9.5201
22 2.0000 -0.341273 -9.2865
23 2.0000 -0.337864 -9.1937
24 2.0000 -0.313372 -8.5273
25 2.0000 -0.290209 -7.8970
26 2.0000 -0.276176 -7.5151
27 2.0000 -0.272666 -7.4196
28 2.0000 -0.229445 -6.2435
29 2.0000 -0.213875 -5.8198
30 0.0000 -0.030841 -0.8392
31 0.0000 -0.024149 -0.6571
32 0.0000 -0.010287 -0.2799
33 0.0000 0.001059 0.0288
34 0.0000 0.006617 0.1801
35 0.0000 0.009251 0.2517
36 0.0000 0.027201 0.7402
37 0.0000 0.030157 0.8206
38 0.0000 0.038279 1.0416
39 0.0000 0.041124 1.1190
40 0.0000 0.052446 1.4271
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.123085
1 C : -0.208912
2 C : -0.239969
3 C : 0.043126
4 C : -0.114920
5 C : -0.231262
6 C : -0.202890
7 C : -0.115403
8 H : 0.095643
9 H : 0.104279
10 H : 0.090813
11 H : 0.110417
12 H : 0.132177
13 H : 0.093239
14 H : 0.070688
15 H : 0.087030
16 H : 0.106858
17 H : 0.096497
18 H : 0.112429
19 H : 0.093247
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.160527 s : 3.160527
pz : 0.972418 p : 2.853542
px : 0.988314
py : 0.892810
dz2 : 0.006416 d : 0.100658
dxz : 0.005840
dyz : 0.026626
dx2y2 : 0.040497
dxy : 0.021279
f0 : 0.001082 f : 0.007882
f+1 : 0.000748
f-1 : 0.000789
f+2 : 0.000598
f-2 : 0.000853
f+3 : 0.001266
f-3 : 0.002546
g0 : 0.000018 g : 0.000477
g+1 : 0.000013
g-1 : 0.000039
g+2 : 0.000030
g-2 : 0.000035
g+3 : 0.000073
g-3 : 0.000010
g+4 : 0.000138
g-4 : 0.000120
1 C s : 3.261020 s : 3.261020
pz : 0.995233 p : 2.826988
px : 0.899582
py : 0.932173
dz2 : 0.014650 d : 0.113638
dxz : 0.020653
dyz : 0.027542
dx2y2 : 0.018663
dxy : 0.032130
f0 : 0.000733 f : 0.006817
f+1 : 0.000700
f-1 : 0.000871
f+2 : 0.001042
f-2 : 0.000515
f+3 : 0.000991
f-3 : 0.001964
g0 : 0.000041 g : 0.000450
g+1 : 0.000033
g-1 : 0.000066
g+2 : 0.000060
g-2 : 0.000058
g+3 : 0.000048
g-3 : 0.000009
g+4 : 0.000067
g-4 : 0.000067
2 C s : 3.270861 s : 3.270861
pz : 1.014575 p : 2.842327
px : 0.867105
py : 0.960647
dz2 : 0.032652 d : 0.119067
dxz : 0.023373
dyz : 0.011150
dx2y2 : 0.024102
dxy : 0.027790
f0 : 0.001029 f : 0.007271
f+1 : 0.000739
f-1 : 0.001064
f+2 : 0.001274
f-2 : 0.000622
f+3 : 0.001054
f-3 : 0.001489
g0 : 0.000060 g : 0.000444
g+1 : 0.000050
g-1 : 0.000066
g+2 : 0.000043
g-2 : 0.000034
g+3 : 0.000044
g-3 : 0.000020
g+4 : 0.000052
g-4 : 0.000076
3 C s : 3.104604 s : 3.104604
pz : 0.993130 p : 2.682310
px : 0.817161
py : 0.872019
dz2 : 0.040290 d : 0.160257
dxz : 0.026541
dyz : 0.024509
dx2y2 : 0.037006
dxy : 0.031912
f0 : 0.001253 f : 0.009238
f+1 : 0.000879
f-1 : 0.001132
f+2 : 0.001610
f-2 : 0.000788
f+3 : 0.001208
f-3 : 0.002367
g0 : 0.000052 g : 0.000465
g+1 : 0.000059
g-1 : 0.000058
g+2 : 0.000048
g-2 : 0.000036
g+3 : 0.000049
g-3 : 0.000024
g+4 : 0.000069
g-4 : 0.000070
4 C s : 3.199287 s : 3.199287
pz : 0.953889 p : 2.808602
px : 0.906941
py : 0.947772
dz2 : 0.014377 d : 0.098654
dxz : 0.026620
dyz : 0.012599
dx2y2 : 0.021457
dxy : 0.023601
f0 : 0.000867 f : 0.007906
f+1 : 0.000856
f-1 : 0.000938
f+2 : 0.001792
f-2 : 0.000852
f+3 : 0.000976
f-3 : 0.001624
g0 : 0.000034 g : 0.000471
g+1 : 0.000050
g-1 : 0.000017
g+2 : 0.000035
g-2 : 0.000084
g+3 : 0.000093
g-3 : 0.000041
g+4 : 0.000064
g-4 : 0.000054
5 C s : 3.229378 s : 3.229378
pz : 0.975352 p : 2.936853
px : 0.985574
py : 0.975928
dz2 : 0.011064 d : 0.059169
dxz : 0.008923
dyz : 0.011181
dx2y2 : 0.019361
dxy : 0.008640
f0 : 0.000458 f : 0.005422
f+1 : 0.000809
f-1 : 0.000898
f+2 : 0.001032
f-2 : 0.000810
f+3 : 0.000870
f-3 : 0.000547
g0 : 0.000035 g : 0.000440
g+1 : 0.000037
g-1 : 0.000016
g+2 : 0.000043
g-2 : 0.000080
g+3 : 0.000082
g-3 : 0.000044
g+4 : 0.000066
g-4 : 0.000037
6 C s : 3.260098 s : 3.260098
pz : 1.005003 p : 2.817974
px : 0.900775
py : 0.912196
dz2 : 0.015587 d : 0.117438
dxz : 0.025555
dyz : 0.027294
dx2y2 : 0.022579
dxy : 0.026423
f0 : 0.000664 f : 0.006934
f+1 : 0.000789
f-1 : 0.000942
f+2 : 0.001054
f-2 : 0.000564
f+3 : 0.001004
f-3 : 0.001916
g0 : 0.000041 g : 0.000446
g+1 : 0.000045
g-1 : 0.000047
g+2 : 0.000066
g-2 : 0.000052
g+3 : 0.000050
g-3 : 0.000019
g+4 : 0.000062
g-4 : 0.000062
7 C s : 3.164186 s : 3.164186
pz : 0.973884 p : 2.843331
px : 0.885003
py : 0.984443
dz2 : 0.006475 d : 0.099512
dxz : 0.021035
dyz : 0.011418
dx2y2 : 0.029129
dxy : 0.031456
f0 : 0.001063 f : 0.007898
f+1 : 0.000782
f-1 : 0.000792
f+2 : 0.000858
f-2 : 0.000604
f+3 : 0.001191
f-3 : 0.002608
g0 : 0.000020 g : 0.000476
g+1 : 0.000029
g-1 : 0.000021
g+2 : 0.000027
g-2 : 0.000040
g+3 : 0.000075
g-3 : 0.000009
g+4 : 0.000119
g-4 : 0.000138
8 H s : 0.858676 s : 0.858676
pz : 0.018351 p : 0.041973
px : 0.012287
py : 0.011334
dz2 : 0.000226 d : 0.003680
dxz : 0.001439
dyz : 0.000051
dx2y2 : 0.000472
dxy : 0.001492
f0 : 0.000006 f : 0.000029
f+1 : 0.000001
f-1 : 0.000001
f+2 : 0.000009
f-2 : 0.000000
f+3 : 0.000002
f-3 : 0.000010
9 H s : 0.849663 s : 0.849663
pz : 0.013216 p : 0.041842
px : 0.013220
py : 0.015406
dz2 : 0.001356 d : 0.004179
dxz : 0.001031
dyz : 0.000672
dx2y2 : 0.000681
dxy : 0.000438
f0 : 0.000014 f : 0.000038
f+1 : 0.000004
f-1 : 0.000004
f+2 : 0.000008
f-2 : 0.000005
f+3 : 0.000001
f-3 : 0.000003
10 H s : 0.863814 s : 0.863814
pz : 0.012623 p : 0.041149
px : 0.014076
py : 0.014450
dz2 : 0.001468 d : 0.004186
dxz : 0.000675
dyz : 0.000636
dx2y2 : 0.000944
dxy : 0.000464
f0 : 0.000011 f : 0.000038
f+1 : 0.000004
f-1 : 0.000004
f+2 : 0.000009
f-2 : 0.000003
f+3 : 0.000002
f-3 : 0.000004
11 H s : 0.847097 s : 0.847097
pz : 0.012980 p : 0.038378
px : 0.015241
py : 0.010157
dz2 : 0.000300 d : 0.004071
dxz : 0.000264
dyz : 0.001411
dx2y2 : 0.001149
dxy : 0.000947
f0 : 0.000005 f : 0.000036
f+1 : 0.000001
f-1 : 0.000004
f+2 : 0.000006
f-2 : 0.000004
f+3 : 0.000003
f-3 : 0.000013
12 H s : 0.823152 s : 0.823152
pz : 0.012153 p : 0.040597
px : 0.014666
py : 0.013777
dz2 : 0.000803 d : 0.004039
dxz : 0.001276
dyz : 0.001348
dx2y2 : 0.000422
dxy : 0.000191
f0 : 0.000008 f : 0.000035
f+1 : 0.000008
f-1 : 0.000011
f+2 : 0.000006
f-2 : 0.000002
f+3 : 0.000000
f-3 : 0.000001
13 H s : 0.853330 s : 0.853330
pz : 0.018426 p : 0.049084
px : 0.016076
py : 0.014582
dz2 : 0.000954 d : 0.004310
dxz : 0.001184
dyz : 0.001388
dx2y2 : 0.000555
dxy : 0.000230
f0 : 0.000010 f : 0.000036
f+1 : 0.000007
f-1 : 0.000009
f+2 : 0.000007
f-2 : 0.000003
f+3 : 0.000001
f-3 : 0.000001
14 H s : 0.880924 s : 0.880924
pz : 0.015744 p : 0.044576
px : 0.012700
py : 0.016132
dz2 : 0.001133 d : 0.003783
dxz : 0.000590
dyz : 0.000566
dx2y2 : 0.000879
dxy : 0.000615
f0 : 0.000005 f : 0.000029
f+1 : 0.000003
f-1 : 0.000007
f+2 : 0.000006
f-2 : 0.000002
f+3 : 0.000002
f-3 : 0.000004
15 H s : 0.863028 s : 0.863028
pz : 0.015656 p : 0.046040
px : 0.014525
py : 0.015859
dz2 : 0.001172 d : 0.003872
dxz : 0.000637
dyz : 0.000591
dx2y2 : 0.000844
dxy : 0.000629
f0 : 0.000006 f : 0.000029
f+1 : 0.000002
f-1 : 0.000007
f+2 : 0.000006
f-2 : 0.000003
f+3 : 0.000002
f-3 : 0.000004
16 H s : 0.846209 s : 0.846209
pz : 0.015040 p : 0.043156
px : 0.012962
py : 0.015155
dz2 : 0.000173 d : 0.003748
dxz : 0.001498
dyz : 0.000061
dx2y2 : 0.000532
dxy : 0.001484
f0 : 0.000005 f : 0.000029
f+1 : 0.000001
f-1 : 0.000001
f+2 : 0.000008
f-2 : 0.000001
f+3 : 0.000001
f-3 : 0.000012
17 H s : 0.858994 s : 0.858994
pz : 0.012616 p : 0.040319
px : 0.014681
py : 0.013023
dz2 : 0.001470 d : 0.004152
dxz : 0.000809
dyz : 0.000438
dx2y2 : 0.000838
dxy : 0.000597
f0 : 0.000010 f : 0.000038
f+1 : 0.000002
f-1 : 0.000007
f+2 : 0.000006
f-2 : 0.000006
f+3 : 0.000002
f-3 : 0.000004
18 H s : 0.838878 s : 0.838878
pz : 0.014531 p : 0.044374
px : 0.015023
py : 0.014819
dz2 : 0.001402 d : 0.004282
dxz : 0.000716
dyz : 0.000995
dx2y2 : 0.000768
dxy : 0.000401
f0 : 0.000013 f : 0.000037
f+1 : 0.000004
f-1 : 0.000004
f+2 : 0.000009
f-2 : 0.000004
f+3 : 0.000002
f-3 : 0.000002
19 H s : 0.860260 s : 0.860260
pz : 0.018311 p : 0.042754
px : 0.011975
py : 0.012468
dz2 : 0.000213 d : 0.003710
dxz : 0.000227
dyz : 0.001276
dx2y2 : 0.001138
dxy : 0.000855
f0 : 0.000006 f : 0.000029
f+1 : 0.000001
f-1 : 0.000001
f+2 : 0.000005
f-2 : 0.000005
f+3 : 0.000002
f-3 : 0.000010
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : 0.094973
1 C : 0.128295
2 C : 0.146352
3 C : -0.037491
4 C : 0.086131
5 C : 0.247173
6 C : 0.133769
7 C : 0.097323
8 H : -0.090133
9 H : -0.063505
10 H : -0.065349
11 H : -0.062486
12 H : -0.055280
13 H : -0.046662
14 H : -0.082743
15 H : -0.111950
16 H : -0.110650
17 H : -0.060494
18 H : -0.057072
19 H : -0.090204
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.605452 s : 2.605452
pz : 0.789036 p : 2.727018
px : 0.965237
py : 0.972745
dz2 : 0.040435 d : 0.522205
dxz : 0.021522
dyz : 0.117856
dx2y2 : 0.208315
dxy : 0.134077
f0 : 0.002840 f : 0.047881
f+1 : 0.002963
f-1 : 0.003774
f+2 : 0.003665
f-2 : 0.007884
f+3 : 0.008585
f-3 : 0.018170
g0 : 0.000142 g : 0.002470
g+1 : 0.000166
g-1 : 0.000416
g+2 : 0.000283
g-2 : 0.000324
g+3 : 0.000144
g-3 : 0.000093
g+4 : 0.000560
g-4 : 0.000343
1 C s : 2.540908 s : 2.540908
pz : 0.928842 p : 2.727576
px : 0.888293
py : 0.910442
dz2 : 0.069183 d : 0.548903
dxz : 0.098805
dyz : 0.120570
dx2y2 : 0.122939
dxy : 0.137406
f0 : 0.004872 f : 0.052862
f+1 : 0.006168
f-1 : 0.006329
f+2 : 0.007492
f-2 : 0.005992
f+3 : 0.008204
f-3 : 0.013806
g0 : 0.000083 g : 0.001455
g+1 : 0.000150
g-1 : 0.000122
g+2 : 0.000110
g-2 : 0.000133
g+3 : 0.000222
g-3 : 0.000040
g+4 : 0.000310
g-4 : 0.000286
2 C s : 2.532715 s : 2.532715
pz : 0.912602 p : 2.717335
px : 0.889027
py : 0.915706
dz2 : 0.138458 d : 0.549723
dxz : 0.103023
dyz : 0.060642
dx2y2 : 0.128086
dxy : 0.119514
f0 : 0.007016 f : 0.052468
f+1 : 0.006173
f-1 : 0.006651
f+2 : 0.009008
f-2 : 0.006305
f+3 : 0.007523
f-3 : 0.009791
g0 : 0.000068 g : 0.001406
g+1 : 0.000189
g-1 : 0.000138
g+2 : 0.000118
g-2 : 0.000135
g+3 : 0.000175
g-3 : 0.000196
g+4 : 0.000094
g-4 : 0.000293
3 C s : 2.539758 s : 2.539758
pz : 0.917299 p : 2.727714
px : 0.918749
py : 0.891666
dz2 : 0.148585 d : 0.699845
dxz : 0.109753
dyz : 0.117722
dx2y2 : 0.176988
dxy : 0.146797
f0 : 0.008756 f : 0.068121
f+1 : 0.007312
f-1 : 0.007961
f+2 : 0.011018
f-2 : 0.007714
f+3 : 0.009504
f-3 : 0.015856
g0 : 0.000098 g : 0.002053
g+1 : 0.000261
g-1 : 0.000215
g+2 : 0.000135
g-2 : 0.000196
g+3 : 0.000260
g-3 : 0.000235
g+4 : 0.000325
g-4 : 0.000328
4 C s : 2.609553 s : 2.609553
pz : 0.884556 p : 2.719933
px : 0.956279
py : 0.879098
dz2 : 0.071510 d : 0.534724
dxz : 0.135614
dyz : 0.071007
dx2y2 : 0.127395
dxy : 0.129199
f0 : 0.005318 f : 0.047171
f+1 : 0.005958
f-1 : 0.003703
f+2 : 0.009935
f-2 : 0.004904
f+3 : 0.006543
f-3 : 0.010809
g0 : 0.000232 g : 0.002488
g+1 : 0.000280
g-1 : 0.000222
g+2 : 0.000145
g-2 : 0.000320
g+3 : 0.000439
g-3 : 0.000220
g+4 : 0.000249
g-4 : 0.000382
5 C s : 2.619485 s : 2.619485
pz : 0.895207 p : 2.762482
px : 0.977712
py : 0.889563
dz2 : 0.055890 d : 0.337932
dxz : 0.054635
dyz : 0.071479
dx2y2 : 0.104014
dxy : 0.051914
f0 : 0.002258 f : 0.031161
f+1 : 0.005447
f-1 : 0.003434
f+2 : 0.005795
f-2 : 0.004672
f+3 : 0.005300
f-3 : 0.004255
g0 : 0.000179 g : 0.001767
g+1 : 0.000138
g-1 : 0.000233
g+2 : 0.000118
g-2 : 0.000275
g+3 : 0.000289
g-3 : 0.000254
g+4 : 0.000133
g-4 : 0.000147
6 C s : 2.538889 s : 2.538889
pz : 0.927390 p : 2.724410
px : 0.910794
py : 0.886226
dz2 : 0.071420 d : 0.548719
dxz : 0.101698
dyz : 0.119567
dx2y2 : 0.131635
dxy : 0.124400
f0 : 0.004671 f : 0.052759
f+1 : 0.006449
f-1 : 0.006576
f+2 : 0.007700
f-2 : 0.005740
f+3 : 0.008289
f-3 : 0.013335
g0 : 0.000117 g : 0.001454
g+1 : 0.000156
g-1 : 0.000070
g+2 : 0.000115
g-2 : 0.000144
g+3 : 0.000204
g-3 : 0.000067
g+4 : 0.000274
g-4 : 0.000309
7 C s : 2.604958 s : 2.604958
pz : 0.791414 p : 2.726975
px : 0.939853
py : 0.995707
dz2 : 0.041500 d : 0.520451
dxz : 0.096827
dyz : 0.041504
dx2y2 : 0.172013
dxy : 0.168606
f0 : 0.002718 f : 0.047819
f+1 : 0.003501
f-1 : 0.003415
f+2 : 0.006442
f-2 : 0.005150
f+3 : 0.008402
f-3 : 0.018192
g0 : 0.000151 g : 0.002473
g+1 : 0.000290
g-1 : 0.000277
g+2 : 0.000308
g-2 : 0.000300
g+3 : 0.000165
g-3 : 0.000084
g+4 : 0.000344
g-4 : 0.000555
8 H s : 0.799040 s : 0.799040
pz : 0.066346 p : 0.230515
px : 0.111863
py : 0.052306
dz2 : 0.004681 d : 0.058951
dxz : 0.018890
dyz : 0.000247
dx2y2 : 0.013574
dxy : 0.021560
f0 : 0.000193 f : 0.001627
f+1 : 0.000171
f-1 : 0.000038
f+2 : 0.000344
f-2 : 0.000017
f+3 : 0.000292
f-3 : 0.000572
9 H s : 0.766458 s : 0.766458
pz : 0.098791 p : 0.233790
px : 0.059214
py : 0.075785
dz2 : 0.019563 d : 0.061630
dxz : 0.014306
dyz : 0.013949
dx2y2 : 0.007934
dxy : 0.005879
f0 : 0.000465 f : 0.001626
f+1 : 0.000196
f-1 : 0.000269
f+2 : 0.000307
f-2 : 0.000268
f+3 : 0.000038
f-3 : 0.000083
10 H s : 0.770604 s : 0.770604
pz : 0.091357 p : 0.231186
px : 0.066277
py : 0.073552
dz2 : 0.019529 d : 0.061910
dxz : 0.011489
dyz : 0.012534
dx2y2 : 0.011072
dxy : 0.007287
f0 : 0.000386 f : 0.001648
f+1 : 0.000198
f-1 : 0.000227
f+2 : 0.000368
f-2 : 0.000254
f+3 : 0.000081
f-3 : 0.000136
11 H s : 0.768548 s : 0.768548
pz : 0.063240 p : 0.230254
px : 0.066755
py : 0.100259
dz2 : 0.006022 d : 0.062024
dxz : 0.002829
dyz : 0.018770
dx2y2 : 0.018129
dxy : 0.016273
f0 : 0.000178 f : 0.001660
f+1 : 0.000069
f-1 : 0.000227
f+2 : 0.000213
f-2 : 0.000156
f+3 : 0.000285
f-3 : 0.000532
12 H s : 0.762118 s : 0.762118
pz : 0.106987 p : 0.229225
px : 0.058727
py : 0.063510
dz2 : 0.018917 d : 0.062281
dxz : 0.018744
dyz : 0.019162
dx2y2 : 0.003661
dxy : 0.001796
f0 : 0.000525 f : 0.001656
f+1 : 0.000413
f-1 : 0.000420
f+2 : 0.000184
f-2 : 0.000099
f+3 : 0.000005
f-3 : 0.000011
13 H s : 0.750164 s : 0.750164
pz : 0.107611 p : 0.230501
px : 0.062909
py : 0.059980
dz2 : 0.019581 d : 0.064312
dxz : 0.017941
dyz : 0.019829
dx2y2 : 0.004919
dxy : 0.002042
f0 : 0.000525 f : 0.001685
f+1 : 0.000361
f-1 : 0.000432
f+2 : 0.000224
f-2 : 0.000118
f+3 : 0.000012
f-3 : 0.000013
14 H s : 0.792539 s : 0.792539
pz : 0.082433 p : 0.229363
px : 0.062418
py : 0.084512
dz2 : 0.014617 d : 0.059231
dxz : 0.009839
dyz : 0.012299
dx2y2 : 0.012269
dxy : 0.010206
f0 : 0.000191 f : 0.001610
f+1 : 0.000141
f-1 : 0.000323
f+2 : 0.000338
f-2 : 0.000276
f+3 : 0.000126
f-3 : 0.000216
15 H s : 0.804167 s : 0.804167
pz : 0.087612 p : 0.247622
px : 0.072460
py : 0.087549
dz2 : 0.015436 d : 0.058569
dxz : 0.009642
dyz : 0.012340
dx2y2 : 0.011538
dxy : 0.009614
f0 : 0.000214 f : 0.001593
f+1 : 0.000116
f-1 : 0.000354
f+2 : 0.000334
f-2 : 0.000273
f+3 : 0.000111
f-3 : 0.000191
16 H s : 0.812417 s : 0.812417
pz : 0.063136 p : 0.238555
px : 0.111603
py : 0.063816
dz2 : 0.004295 d : 0.058080
dxz : 0.020283
dyz : 0.000375
dx2y2 : 0.012922
dxy : 0.020204
f0 : 0.000218 f : 0.001598
f+1 : 0.000161
f-1 : 0.000036
f+2 : 0.000354
f-2 : 0.000019
f+3 : 0.000274
f-3 : 0.000535
17 H s : 0.767305 s : 0.767305
pz : 0.090411 p : 0.229698
px : 0.062671
py : 0.076616
dz2 : 0.019030 d : 0.061845
dxz : 0.011523
dyz : 0.012221
dx2y2 : 0.010509
dxy : 0.008563
f0 : 0.000354 f : 0.001647
f+1 : 0.000117
f-1 : 0.000320
f+2 : 0.000320
f-2 : 0.000302
f+3 : 0.000079
f-3 : 0.000155
18 H s : 0.760918 s : 0.760918
pz : 0.097895 p : 0.232595
px : 0.071330
py : 0.063370
dz2 : 0.019384 d : 0.061928
dxz : 0.013077
dyz : 0.015366
dx2y2 : 0.008535
dxy : 0.005566
f0 : 0.000444 f : 0.001630
f+1 : 0.000238
f-1 : 0.000247
f+2 : 0.000341
f-2 : 0.000237
f+3 : 0.000056
f-3 : 0.000066
19 H s : 0.798625 s : 0.798625
pz : 0.066224 p : 0.230906
px : 0.065012
py : 0.099670
dz2 : 0.004461 d : 0.059045
dxz : 0.003326
dyz : 0.015967
dx2y2 : 0.019073
dxy : 0.016217
f0 : 0.000205 f : 0.001628
f+1 : 0.000064
f-1 : 0.000129
f+2 : 0.000155
f-2 : 0.000204
f+3 : 0.000293
f-3 : 0.000578
*****************************
* 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 6.1231 6.0000 -0.1231 3.9501 3.9501 -0.0000
1 C 6.2089 6.0000 -0.2089 3.9362 3.9362 0.0000
2 C 6.2400 6.0000 -0.2400 3.8406 3.8406 0.0000
3 C 5.9569 6.0000 0.0431 3.7392 3.7392 0.0000
4 C 6.1149 6.0000 -0.1149 3.9269 3.9269 0.0000
5 C 6.2313 6.0000 -0.2313 3.9149 3.9149 -0.0000
6 C 6.2029 6.0000 -0.2029 3.9127 3.9127 0.0000
7 C 6.1154 6.0000 -0.1154 3.9422 3.9422 -0.0000
8 H 0.9044 1.0000 0.0956 1.0216 1.0216 -0.0000
9 H 0.8957 1.0000 0.1043 1.0042 1.0042 0.0000
10 H 0.9092 1.0000 0.0908 1.0122 1.0122 -0.0000
11 H 0.8896 1.0000 0.1104 0.9968 0.9968 -0.0000
12 H 0.8678 1.0000 0.1322 1.0205 1.0205 0.0000
13 H 0.9068 1.0000 0.0932 1.0509 1.0509 0.0000
14 H 0.9293 1.0000 0.0707 1.0429 1.0429 0.0000
15 H 0.9130 1.0000 0.0870 1.0450 1.0450 0.0000
16 H 0.8931 1.0000 0.1069 1.0190 1.0190 -0.0000
17 H 0.9035 1.0000 0.0965 1.0057 1.0057 0.0000
18 H 0.8876 1.0000 0.1124 1.0195 1.0195 -0.0000
19 H 0.9068 1.0000 0.0932 1.0218 1.0218 0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.0028 B( 0-C , 7-C ) : 1.8632 B( 0-C , 8-H ) : 0.9803
B( 1-C , 2-C ) : 0.9349 B( 1-C , 9-H ) : 0.9703 B( 1-C , 10-H ) : 0.9738
B( 2-C , 3-C ) : 0.8982 B( 2-C , 11-H ) : 0.9769 B( 2-C , 12-H ) : 0.9689
B( 3-C , 4-C ) : 0.9909 B( 3-C , 6-C ) : 0.8953 B( 3-C , 13-H ) : 0.9551
B( 4-C , 5-C ) : 1.8678 B( 4-C , 14-H ) : 0.9958 B( 5-C , 15-H ) : 0.9885
B( 5-C , 16-H ) : 0.9827 B( 6-C , 7-C ) : 1.0065 B( 6-C , 17-H ) : 0.9647
B( 6-C , 18-H ) : 0.9700 B( 7-C , 19-H ) : 0.9808
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 1 min 12 sec
Total time .... 72.230 sec
Sum of individual times .... 68.210 sec ( 94.4%)
SCF preparation .... 0.782 sec ( 1.1%)
Fock matrix formation .... 59.475 sec ( 82.3%)
Startup .... 0.177 sec ( 0.3% of F)
Split-RI-J .... 49.494 sec ( 83.2% of F)
XC integration .... 12.935 sec ( 21.7% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 1.446 sec ( 11.2% of XC)
Density eval. .... 3.623 sec ( 28.0% of XC)
XC-Functional eval. .... 0.053 sec ( 0.4% of XC)
XC-Potential eval. .... 6.336 sec ( 49.0% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.805 sec ( 1.1%)
Total Energy calculation .... 0.296 sec ( 0.4%)
Population analysis .... 0.268 sec ( 0.4%)
Orbital Transformation .... 0.811 sec ( 1.1%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 3.993 sec ( 5.5%)
SOSCF solution .... 1.779 sec ( 2.5%)
Finished LeanSCF after 72.3 sec
Maximum memory used throughout the entire LEANSCF-calculation: 155.9 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY INTEGRAL CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 20
Number of basis functions ... 1196
Max core memory ... 4096 MB
Dipole integrals ... YES
Quadrupole integrals ... NO
Linear momentum integrals ... NO
Angular momentum integrals ... NO
Higher moments length integrals ... NO
Higher moments velocity integrals ... NO
Kinetic energy integrals ... NO
GIAO right hand sides ... NO
GIAO dipole derivative integrals ... NO
SOC integrals ... NO
EPR diamagnetic integrals (GIAO) ... NO
EPR gauge integrals ... NO
Field gradient integrals ... NO ( 0 nuclei)
Spin-dipole/Fermi contact integrals ... YES ( 12 nuclei)
Contact density integrals ... NO ( 0 nuclei)
Nucleus-orbit integrals ... YES ( 12 nuclei)
Geometric perturbations ... NO ( 20 nuclei)
Choice of electric origin ... Center of mass
Position of electric origin ... ( -0.0837, 0.1117, -0.0677)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000)
Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec)
Calculating integrals ... Nucleus-Orbit integrals done ( 3.3 sec)
Calculating integrals ... SD/FC/EFG integrals done ( 2.8 sec)
Property integrals calculated in 6.3 sec
Maximum memory used throughout the entire PROPINT-calculation: 158.0 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -311.740866717739
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF RESPONSE CALCULATION
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 20
Number of basis functions ... 1196
Max core memory ... 4096 MB
Electric field perturbation ... NO
Quadrupolar field perturbation ... NO
Magnetic field perturbation (no GIAO) ... NO
Magnetic field perturbation (with GIAO) ... NO
Linear momentum (velocity) perturbation ... NO
Spin-orbit coupling perturbation ... NO
Choice of electric origin ... Center of mass
Position of electric origin ... -0.083663 0.111690 -0.067673
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Nuclear geometric perturbations ... NO ( 60 perturbations)
Nucleus-orbit perturbations ... YES ( 30 perturbations)
Spin-dipole/Fermi contact perturbations ... YES ( 70 perturbations)
Total number of real perturbations ... 0
Total number of imaginary perturbations ... 30
Total number of triplet perturbations ... 70
Total number of SOC perturbations ... 0
Using XC Grid ... (orca_sscc.grid_cpscf.tmp)
Recalculating density on grid ... (orca_sscc.grho_cpscf0.tmp) done
Calculating the xc-kernel ... (orca_sscc.fxc_cpscf0.tmp) done
***************************
* IMAGINARY PERTURBATIONS *
***************************
-------------------
SHARK CP-SCF DRIVER
-------------------
Dimension of the orbital basis ... 1196
Dimension of the CPSCF-problem ... 34980
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 30
Perturbation type ... IMAGINARY
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 3.5203e-17 ( 1.5 sec 30/ 30 done)
CP-SCF equations solved in 1.5 sec
Response densities calculated in 1.0 sec
*************************
* TRIPLET PERTURBATIONS *
*************************
-------------------
SHARK CP-SCF DRIVER
-------------------
Dimension of the orbital basis ... 1196
Dimension of the CPSCF-problem ... 34980
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 70
Perturbation type ... TRIPLET
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 6.9898e-01 ( 27.9 sec 0/ 70 done)
ITERATION 1: ||err||_max = 8.2188e-02 ( 28.1 sec 0/ 70 done)
ITERATION 2: ||err||_max = 2.1987e-02 ( 29.1 sec 0/ 70 done)
ITERATION 3: ||err||_max = 2.0369e-03 ( 26.2 sec 1/ 70 done)
ITERATION 4: ||err||_max = 2.7083e-04 ( 24.5 sec 62/ 70 done)
ITERATION 5: ||err||_max = 2.8501e-05 ( 3.6 sec 70/ 70 done)
CP-SCF equations solved in 139.4 sec
Response densities calculated in 0.0 sec
Maximum memory used throughout the entire SCFRESP-calculation: 1665.2 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 20
Number of basis functions ... 1196
Max core memory ... 4096 MB
Electric properties:
Dipole moment ... YES
Quadrupole moment ... NO
Static polarizability (Dipole/Dipole) ... NO
Static polarizability (Dipole/Quad.) ... NO
Static polarizability (Quad./Quad.) ... NO
Static polarizability (Velocity) ... NO
Static hyperpolarizability ... NO
Atomic electric properties:
Dipole moment ... NO
Quadrupole moment ... NO
Static polarizability ... NO
Choice of electric origin ... Center of mass
Position of electric origin ... -0.083663 0.111690 -0.067673
General magnetic properties:
Magnetizability ... NO
EPR properties:
g-Tensor (aka g-matrix) ... NO
Zero-Field splitting spin-orbit ... NO
Zero-field splitting spin-spin ... NO
Hyperfine couplings ... NO ( 0 nuclei)
Quadrupole couplings ... NO ( 0 nuclei)
Contact density ... NO ( 0 nuclei)
NMR properties:
Chemical shifts ... NO ( 0 nuclei)
Spin-rotation constants ... NO ( 0 nuclei)
Spin-spin couplings ... YES ( 12 nuclei, 56 pairs)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Properties with geometric perturbations:
SCF Hessian ... NO
IR spectrum ... NO
VCD spectrum ... NO
X-ray spectroscopy properties:
SCF XES/XAS/RIXS spectra ... NO
SCF SOC stabilization energy ... NO
Diagonal Born-Oppenheimer correction ... NO
-------------
DIPOLE MOMENT
-------------
Method : SCF
Type of density : Electron Density
Multiplicity : 1
Irrep : 0
Energy : -311.7408667177392090 Eh
Basis : AO
X Y Z
Electronic contribution: -0.989856710 1.180502370 0.629326278
Nuclear contribution : 0.906808776 -1.210594103 -0.578079231
-----------------------------------------
Total Dipole Moment : -0.083047934 -0.030091734 0.051247047
-----------------------------------------
Magnitude (a.u.) : 0.102121161
Magnitude (Debye) : 0.259571363
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.137295 0.048628 0.038361
Rotational constants in MHz : 4115.989600 1457.821684 1150.023012
Dipole components along the rotational axes:
x,y,z [a.u.] : -0.074312 -0.029652 0.063460
x,y,z [Debye]: -0.188887 -0.075370 0.161303
Dipole moment calculation done in 0.1 sec
-----------------------------------------------------------------------
NMR SPIN-SPIN COUPLING CONSTANTS
================================
Number of nuclear pairs to calculate something: 56
----
Number of nuclear pairs to calculate DSO terms: 56
Number of nuclear pairs to calculate PSO terms: 56
Number of nuclear pairs to calculate FC terms: 56
Number of nuclear pairs to calculate SD terms: 56
Number of nuclear pairs to calculate SD/FC terms: 56
-----------------------------------------------------------------------
Performing DSO num. integration ... done ( 0.5 sec)
Processing PSO nuclear pairs ... done ( 1.4 sec)
Processing SD/FC nuclear pairs ... done ( 3.8 sec)
-----------------------------------------------------------
NUCLEUS A = H 8 NUCLEUS B = H 9
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6615
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.4924 -0.1474 0.1939
-5.2863 0.3503 -0.9550
3.5409 -2.4130 -1.3055
Paramagnetic contribution to J (Hz):
1.4820 -0.3029 0.0529
4.7911 -0.0196 0.6928
-3.3572 2.1383 1.0302
Fermi-contact contribution to J (Hz):
2.1507 0.0000 0.0000
0.0000 2.1507 0.0000
0.0000 0.0000 2.1507
Spin-dipolar contribution to J (Hz):
0.0515 0.0670 -0.1255
-0.1024 0.0810 -0.0625
0.0298 -0.0231 -0.0189
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.5045 -0.0964 0.2866
-0.0964 -0.8173 -0.0794
0.2866 -0.0794 0.3128
Total spin-spin coupling tensor J (Hz):
2.6963 -0.4797 0.4079
-0.6941 1.7451 -0.4041
0.5001 -0.3772 2.1694
Diagonalized JT*J matrix:
J[8,9](DSO) -1.960 -3.022 2.535 iso= -0.816
J[8,9](PSO) 1.857 2.629 -1.993 iso= 0.831
J[8,9](FC) 2.151 2.151 2.151 iso= 2.151
J[8,9](SD) 0.031 0.049 0.033 iso= 0.038
J[8,9](SD/FC) -0.659 0.105 0.554 iso= 0.000
--------------- --------------- --------------- ---------------
J[8,9](Total) 1.420 1.911 3.280 iso= 2.204
-----------------------------------------------------------
NUCLEUS A = H 8 NUCLEUS B = H 10
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5056
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.4031 0.3474 -0.0338
-5.3608 1.4727 0.3542
-3.5647 2.3724 -0.7736
Paramagnetic contribution to J (Hz):
1.3304 -0.8373 -0.1730
4.8151 -1.0087 -0.0402
3.3803 -2.0286 0.4611
Fermi-contact contribution to J (Hz):
5.4906 0.0000 0.0000
0.0000 5.4906 0.0000
0.0000 0.0000 5.4906
Spin-dipolar contribution to J (Hz):
0.1699 0.0244 0.1508
-0.0742 0.1882 0.0972
-0.0299 0.0603 0.0661
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.3399 -0.2498 -0.3774
-0.2498 -0.4557 -0.0110
-0.3774 -0.0110 0.1157
Total spin-spin coupling tensor J (Hz):
5.9278 -0.7152 -0.4335
-0.8697 5.6870 0.4001
-0.5918 0.3930 5.3599
Diagonalized JT*J matrix:
J[8,10](DSO) -2.652 -1.448 3.396 iso= -0.235
J[8,10](PSO) 2.357 1.054 -2.628 iso= 0.261
J[8,10](FC) 5.491 5.491 5.491 iso= 5.491
J[8,10](SD) 0.202 0.038 0.184 iso= 0.141
J[8,10](SD/FC) -0.402 -0.038 0.440 iso= -0.000
--------------- --------------- --------------- ---------------
J[8,10](Total) 4.995 5.096 6.884 iso= 5.658
-----------------------------------------------------------
NUCLEUS A = H 8 NUCLEUS B = H 11
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3888
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.4154 -0.9132 0.0701
-2.9698 -1.7885 -0.1230
-0.0168 -0.0762 -2.6951
Paramagnetic contribution to J (Hz):
0.5437 0.7687 -0.0719
2.7952 1.7758 0.1218
0.0105 0.0777 2.6135
Fermi-contact contribution to J (Hz):
1.0721 0.0000 0.0000
0.0000 1.0721 0.0000
0.0000 0.0000 1.0721
Spin-dipolar contribution to J (Hz):
-0.0112 0.0298 -0.0016
-0.0166 -0.0071 -0.0091
0.0064 0.0060 0.0154
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2634 0.1780 0.0124
0.1780 -0.0285 -0.0012
0.0124 -0.0012 0.2919
Total spin-spin coupling tensor J (Hz):
0.9258 0.0633 0.0091
-0.0131 1.0237 -0.0115
0.0126 0.0063 1.2977
Diagonalized JT*J matrix:
J[8,11](DSO) 0.334 -2.543 -2.691 iso= -1.633
J[8,11](PSO) -0.145 2.469 2.609 iso= 1.644
J[8,11](FC) 1.072 1.072 1.072 iso= 1.072
J[8,11](SD) -0.014 -0.005 0.016 iso= -0.001
J[8,11](SD/FC) -0.328 0.036 0.292 iso= -0.000
--------------- --------------- --------------- ---------------
J[8,11](Total) 0.919 1.030 1.298 iso= 1.082
-----------------------------------------------------------
NUCLEUS A = H 8 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8465
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.6745 -0.7193 -0.1032
-0.9554 -2.3719 -0.1118
-3.0469 0.7941 -1.9776
Paramagnetic contribution to J (Hz):
-0.5203 0.6634 0.0353
0.8182 2.2421 0.1570
2.9494 -0.7578 1.8685
Fermi-contact contribution to J (Hz):
-0.5071 0.0000 0.0000
0.0000 -0.5071 0.0000
0.0000 0.0000 -0.5071
Spin-dipolar contribution to J (Hz):
-0.0461 0.0122 0.0260
-0.0006 -0.0561 -0.0226
0.0041 0.0044 0.0033
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1146 0.1195 0.1355
0.1195 0.1573 0.0467
0.1355 0.0467 -0.0428
Total spin-spin coupling tensor J (Hz):
-0.5136 0.0759 0.0936
-0.0183 -0.5357 0.0693
0.0421 0.0875 -0.6557
Diagonalized JT*J matrix:
J[8,12](DSO) -2.204 0.036 -1.507 iso= -1.225
J[8,12](PSO) 2.116 0.068 1.406 iso= 1.197
J[8,12](FC) -0.507 -0.507 -0.507 iso= -0.507
J[8,12](SD) -0.031 -0.061 -0.008 iso= -0.033
J[8,12](SD/FC) 0.181 -0.089 -0.092 iso= -0.000
--------------- --------------- --------------- ---------------
J[8,12](Total) -0.445 -0.553 -0.707 iso= -0.568
-----------------------------------------------------------
NUCLEUS A = H 8 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0398
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.2063 -0.2525 0.2917
-0.8969 -2.0772 -0.2236
3.1208 -0.4270 -1.1982
Paramagnetic contribution to J (Hz):
-0.1039 0.2398 -0.2271
0.8502 1.9362 0.2090
-3.0032 0.4044 1.1283
Fermi-contact contribution to J (Hz):
0.2235 0.0000 0.0000
0.0000 0.2235 0.0000
0.0000 0.0000 0.2235
Spin-dipolar contribution to J (Hz):
-0.0339 -0.0300 -0.0182
0.0417 -0.0282 0.0308
0.0010 -0.0149 0.0015
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0714 -0.0027 -0.0728
-0.0027 0.0719 -0.0100
-0.0728 -0.0100 -0.0006
Total spin-spin coupling tensor J (Hz):
0.2207 -0.0454 -0.0264
-0.0078 0.1262 0.0062
0.0458 -0.0475 0.1545
Diagonalized JT*J matrix:
J[8,13](DSO) -1.873 -1.808 0.611 iso= -1.023
J[8,13](PSO) 1.757 1.708 -0.504 iso= 0.987
J[8,13](FC) 0.224 0.224 0.224 iso= 0.224
J[8,13](SD) -0.018 -0.004 -0.039 iso= -0.020
J[8,13](SD/FC) 0.024 0.039 -0.063 iso= -0.000
--------------- --------------- --------------- ---------------
J[8,13](Total) 0.113 0.159 0.229 iso= 0.167
-----------------------------------------------------------
NUCLEUS A = H 8 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2030
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.1007 0.4820 0.3808
2.4486 -2.3256 0.3730
2.0014 0.4415 -2.1918
Paramagnetic contribution to J (Hz):
0.2107 -0.3906 -0.2831
-2.3144 2.2648 -0.3458
-1.9361 -0.4200 2.1161
Fermi-contact contribution to J (Hz):
-1.6689 0.0000 0.0000
0.0000 -1.6689 0.0000
0.0000 0.0000 -1.6689
Spin-dipolar contribution to J (Hz):
0.0327 -0.0055 0.0206
-0.0279 0.0162 -0.0185
0.0189 -0.0089 -0.0083
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.5542 0.0060 -0.0635
0.0060 0.5228 0.0510
-0.0635 0.0510 0.0314
Total spin-spin coupling tensor J (Hz):
-2.0803 0.0919 0.0548
0.1123 -1.1907 0.0597
0.0207 0.0637 -1.7216
Diagonalized JT*J matrix:
J[8,17](DSO) -1.841 -2.139 -0.638 iso= -1.539
J[8,17](PSO) 1.815 2.068 0.709 iso= 1.531
J[8,17](FC) -1.669 -1.669 -1.669 iso= -1.669
J[8,17](SD) 0.010 -0.001 0.032 iso= 0.014
J[8,17](SD/FC) 0.514 0.014 -0.528 iso= 0.000
--------------- --------------- --------------- ---------------
J[8,17](Total) -1.171 -1.727 -2.094 iso= -1.664
-----------------------------------------------------------
NUCLEUS A = H 8 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1002
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.6230 0.5135 0.1760
2.0865 -2.5290 0.1002
-1.7692 -0.4259 -2.6204
Paramagnetic contribution to J (Hz):
-0.5045 -0.4627 -0.1895
-1.9383 2.4659 -0.1180
1.7528 0.4198 2.5107
Fermi-contact contribution to J (Hz):
-3.2649 0.0000 0.0000
0.0000 -3.2649 0.0000
0.0000 0.0000 -3.2649
Spin-dipolar contribution to J (Hz):
0.0406 -0.0151 -0.0102
0.0086 0.0442 0.0422
-0.0116 0.0028 -0.0056
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.8568 0.0824 0.0061
0.0824 0.9893 0.1131
0.0061 0.1131 -0.1324
Total spin-spin coupling tensor J (Hz):
-3.9626 0.1182 -0.0176
0.2392 -2.2947 0.1375
-0.0219 0.1098 -3.5126
Diagonalized JT*J matrix:
J[8,18](DSO) -2.306 -2.427 0.207 iso= -1.509
J[8,18](PSO) 2.260 2.325 -0.113 iso= 1.491
J[8,18](FC) -3.265 -3.265 -3.265 iso= -3.265
J[8,18](SD) 0.047 -0.007 0.039 iso= 0.026
J[8,18](SD/FC) 1.000 -0.148 -0.852 iso= 0.000
--------------- --------------- --------------- ---------------
J[8,18](Total) -2.264 -3.522 -3.984 iso= -3.257
-----------------------------------------------------------
NUCLEUS A = H 8 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4330
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.3611 -0.2210 -0.0419
7.2311 1.5679 0.9609
0.6250 0.2116 -1.1953
Paramagnetic contribution to J (Hz):
0.8181 1.4452 0.1374
-6.5134 -1.3081 -0.8189
-0.5605 -0.0289 0.7295
Fermi-contact contribution to J (Hz):
10.4532 0.0000 0.0000
0.0000 10.4532 0.0000
0.0000 0.0000 10.4532
Spin-dipolar contribution to J (Hz):
0.0480 -0.3419 -0.0151
0.5049 0.1182 0.0917
0.0834 -0.0084 -0.1646
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0555 -0.2550 -0.0515
-0.2550 -0.1671 -0.0818
-0.0515 -0.0818 0.1118
Total spin-spin coupling tensor J (Hz):
10.0137 0.6274 0.0289
0.9675 10.6641 0.1519
0.0965 0.0926 9.9346
Diagonalized JT*J matrix:
J[8,19](DSO) -3.697 -1.272 3.981 iso= -0.329
J[8,19](PSO) 2.504 0.785 -3.049 iso= 0.080
J[8,19](FC) 10.453 10.453 10.453 iso= 10.453
J[8,19](SD) -0.005 -0.172 0.179 iso= 0.001
J[8,19](SD/FC) 0.222 0.127 -0.349 iso= 0.000
--------------- --------------- --------------- ---------------
J[8,19](Total) 9.477 9.921 11.215 iso= 10.204
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 10
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7645
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-6.0663 -1.9466 4.7393
-0.7612 -7.3474 4.5522
-1.2975 -4.5594 8.1505
Paramagnetic contribution to J (Hz):
4.9841 2.2692 -4.0696
1.1618 6.5253 -4.3423
1.5870 4.2094 -5.3937
Fermi-contact contribution to J (Hz):
-19.4209 0.0000 0.0000
0.0000 -19.4209 0.0000
0.0000 0.0000 -19.4209
Spin-dipolar contribution to J (Hz):
0.0849 0.4990 0.3120
0.5751 0.5361 0.2942
-0.1500 -0.4311 0.6930
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
2.0997 -3.0659 -0.4809
-3.0659 -0.7672 0.3942
-0.4809 0.3942 -1.3324
Total spin-spin coupling tensor J (Hz):
-18.3185 -2.2443 0.5008
-2.0901 -20.4741 0.8982
-0.3414 -0.3869 -17.3035
Diagonalized JT*J matrix:
J[9,10](DSO) -5.254 8.236 -8.245 iso= -1.754
J[9,10](PSO) 3.906 -5.456 7.665 iso= 2.039
J[9,10](FC) -19.421 -19.421 -19.421 iso= -19.421
J[9,10](SD) -0.275 0.696 0.893 iso= 0.438
J[9,10](SD/FC) 4.081 -1.360 -2.721 iso= 0.000
--------------- --------------- --------------- ---------------
J[9,10](Total) -16.962 -17.304 -21.830 iso= -18.699
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 11
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4376
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.8254 1.7307 -4.0066
-3.8714 -2.1409 2.7436
-0.5532 -0.2796 -0.0784
Paramagnetic contribution to J (Hz):
-2.1304 -1.8712 3.5360
3.6021 1.7739 -2.6699
0.1155 0.3275 -0.1962
Fermi-contact contribution to J (Hz):
6.0982 0.0000 0.0000
0.0000 6.0982 0.0000
0.0000 0.0000 6.0982
Spin-dipolar contribution to J (Hz):
0.1956 -0.0633 -0.0534
0.0038 0.1332 -0.0034
-0.0470 -0.1559 0.0777
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1438 -0.1717 -0.3098
-0.1717 -0.2013 0.1759
-0.3098 0.1759 0.0576
Total spin-spin coupling tensor J (Hz):
7.1327 -0.3755 -0.8338
-0.4371 5.6631 0.2462
-0.7945 0.0678 5.9589
Diagonalized JT*J matrix:
J[9,11](DSO) -1.196 -2.617 4.418 iso= 0.202
J[9,11](PSO) 0.757 2.213 -3.524 iso= -0.184
J[9,11](FC) 6.098 6.098 6.098 iso= 6.098
J[9,11](SD) 0.014 0.188 0.205 iso= 0.136
J[9,11](SD/FC) -0.165 -0.282 0.446 iso= 0.000
--------------- --------------- --------------- ---------------
J[9,11](Total) 5.509 5.602 7.644 iso= 6.252
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0875
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.8083 1.9438 -3.0113
0.7217 -4.1366 -0.9930
-3.7650 -2.6326 -0.3376
Paramagnetic contribution to J (Hz):
2.9751 -1.7547 2.5488
-0.5244 3.8688 0.8039
3.2983 2.4936 0.4095
Fermi-contact contribution to J (Hz):
12.3387 0.0000 0.0000
0.0000 12.3387 0.0000
0.0000 0.0000 12.3387
Spin-dipolar contribution to J (Hz):
-0.0298 -0.0115 0.0403
-0.0184 0.0421 -0.0079
0.0334 0.0345 0.0068
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.7860 -0.0198 0.1852
-0.0198 0.2666 -0.1860
0.1852 -0.1860 0.5194
Total spin-spin coupling tensor J (Hz):
11.6897 0.1578 -0.2371
0.1592 12.3796 -0.3830
-0.2481 -0.2904 12.9369
Diagonalized JT*J matrix:
J[9,12](DSO) -4.044 -4.862 1.624 iso= -2.428
J[9,12](PSO) 4.021 4.528 -1.296 iso= 2.418
J[9,12](FC) 12.339 12.339 12.339 iso= 12.339
J[9,12](SD) -0.013 0.046 -0.013 iso= 0.006
J[9,12](SD/FC) -0.671 0.173 0.498 iso= 0.000
--------------- --------------- --------------- ---------------
J[9,12](Total) 11.631 12.224 13.152 iso= 12.335
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6789
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.1878 1.6719 -1.4053
0.5384 1.6875 -0.6856
3.3114 2.8366 0.1983
Paramagnetic contribution to J (Hz):
-1.9238 -1.2852 1.6053
-0.1859 -1.7678 0.8027
-3.0339 -2.6545 -0.4264
Fermi-contact contribution to J (Hz):
-0.2994 0.0000 0.0000
0.0000 -0.2994 0.0000
0.0000 0.0000 -0.2994
Spin-dipolar contribution to J (Hz):
0.0346 0.0317 0.0612
0.0412 0.0249 0.0150
-0.0297 -0.0374 0.0410
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.2331 0.3247 0.2067
0.3247 0.0609 0.2127
0.2067 0.2127 -0.2941
Total spin-spin coupling tensor J (Hz):
0.2325 0.7430 0.4680
0.7183 -0.2939 0.3448
0.4546 0.3574 -0.7806
Diagonalized JT*J matrix:
J[9,13](DSO) 0.837 3.640 -0.403 iso= 1.358
J[9,13](PSO) -1.132 -3.065 0.080 iso= -1.373
J[9,13](FC) -0.299 -0.299 -0.299 iso= -0.299
J[9,13](SD) -0.010 0.066 0.044 iso= 0.034
J[9,13](SD/FC) -0.181 0.579 -0.399 iso= -0.000
--------------- --------------- --------------- ---------------
J[9,13](Total) -0.785 0.921 -0.978 iso= -0.281
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6834
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.2181 0.9558 -1.1955
-0.8519 -1.1937 0.2659
-1.0637 -0.4326 -0.3358
Paramagnetic contribution to J (Hz):
-0.1023 -0.9631 1.1314
0.8595 1.1148 -0.2685
0.9888 0.4390 0.2977
Fermi-contact contribution to J (Hz):
0.0181 0.0000 0.0000
0.0000 0.0181 0.0000
0.0000 0.0000 0.0181
Spin-dipolar contribution to J (Hz):
0.0144 0.0042 0.0044
-0.0049 0.0114 0.0091
-0.0125 0.0037 0.0034
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0437 0.0332 -0.0521
0.0332 -0.0059 0.0025
-0.0521 0.0025 0.0495
Total spin-spin coupling tensor J (Hz):
0.1046 0.0301 -0.1118
0.0359 -0.0552 0.0089
-0.1396 0.0125 0.0330
Diagonalized JT*J matrix:
J[9,15](DSO) -1.224 -1.153 1.066 iso= -0.437
J[9,15](PSO) 1.155 1.084 -0.929 iso= 0.437
J[9,15](FC) 0.018 0.018 0.018 iso= 0.018
J[9,15](SD) 0.013 0.002 0.015 iso= 0.010
J[9,15](SD/FC) 0.008 -0.035 0.028 iso= -0.000
--------------- --------------- --------------- ---------------
J[9,15](Total) -0.030 -0.084 0.197 iso= 0.027
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3515
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.3743 1.2849 -0.6261
1.5916 0.4982 -1.0321
0.7853 1.3244 -2.1108
Paramagnetic contribution to J (Hz):
1.3375 -1.1604 0.6450
-1.4817 -0.4030 1.0584
-0.7724 -1.3177 2.0137
Fermi-contact contribution to J (Hz):
3.7216 0.0000 0.0000
0.0000 3.7216 0.0000
0.0000 0.0000 3.7216
Spin-dipolar contribution to J (Hz):
-0.0221 0.0003 -0.0144
-0.0059 -0.0201 -0.0117
-0.0004 0.0133 0.0049
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0657 -0.0680 -0.0774
-0.0680 -0.0192 0.0314
-0.0774 0.0314 0.0849
Total spin-spin coupling tensor J (Hz):
3.5969 0.0567 -0.0730
0.0360 3.7775 0.0460
-0.0649 0.0514 3.7143
Diagonalized JT*J matrix:
J[9,17](DSO) -2.011 -1.208 0.232 iso= -0.996
J[9,17](PSO) 1.927 1.171 -0.150 iso= 0.983
J[9,17](FC) 3.722 3.722 3.722 iso= 3.722
J[9,17](SD) -0.021 -0.001 -0.015 iso= -0.012
J[9,17](SD/FC) -0.068 0.052 0.016 iso= 0.000
--------------- --------------- --------------- ---------------
J[9,17](Total) 3.548 3.737 3.804 iso= 3.696
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4192
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.9172 1.6472 -0.9891
1.5060 -0.6531 -1.3520
-0.9826 -1.4245 -1.9687
Paramagnetic contribution to J (Hz):
1.8947 -1.5115 0.9478
-1.3667 0.7333 1.2975
0.9449 1.3621 1.8815
Fermi-contact contribution to J (Hz):
6.5913 0.0000 0.0000
0.0000 6.5913 0.0000
0.0000 0.0000 6.5913
Spin-dipolar contribution to J (Hz):
-0.0249 0.0050 0.0080
-0.0052 -0.0246 0.0124
0.0073 0.0118 0.0080
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0644 -0.0662 0.0491
-0.0662 -0.1098 0.0916
0.0491 0.0916 0.1743
Total spin-spin coupling tensor J (Hz):
6.4794 0.0745 0.0159
0.0680 6.5370 0.0494
0.0187 0.0411 6.6864
Diagonalized JT*J matrix:
J[9,18](DSO) -2.983 1.249 -2.805 iso= -1.513
J[9,18](PSO) 2.865 -1.061 2.705 iso= 1.503
J[9,18](FC) 6.591 6.591 6.591 iso= 6.591
J[9,18](SD) -0.025 -0.030 0.013 iso= -0.014
J[9,18](SD/FC) -0.018 -0.183 0.201 iso= 0.000
--------------- --------------- --------------- ---------------
J[9,18](Total) 6.431 6.567 6.705 iso= 6.568
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0981
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.0678 -0.9892 0.2711
0.6865 1.0234 -1.8528
-0.0253 0.0128 -2.5933
Paramagnetic contribution to J (Hz):
2.9592 0.9536 -0.2680
-0.6299 -0.8604 1.8325
0.0157 -0.0464 2.4836
Fermi-contact contribution to J (Hz):
-3.2546 0.0000 0.0000
0.0000 -3.2546 0.0000
0.0000 0.0000 -3.2546
Spin-dipolar contribution to J (Hz):
0.0429 -0.0148 0.0110
0.0120 0.0407 -0.0105
0.0439 0.0029 -0.0031
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.6557 0.7017 0.1203
0.7017 -0.5288 0.1060
0.1203 0.1060 -0.1270
Total spin-spin coupling tensor J (Hz):
-2.6646 0.6513 0.1344
0.7704 -3.5797 0.0753
0.1547 0.0753 -3.4945
Diagonalized JT*J matrix:
J[9,19](DSO) -2.321 -2.484 0.168 iso= -1.546
J[9,19](PSO) 2.280 2.381 -0.079 iso= 1.527
J[9,19](FC) -3.255 -3.255 -3.255 iso= -3.255
J[9,19](SD) 0.046 -0.008 0.042 iso= 0.027
J[9,19](SD/FC) 0.994 -0.150 -0.844 iso= -0.000
--------------- --------------- --------------- ---------------
J[9,19](Total) -2.256 -3.516 -3.967 iso= -3.246
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 11
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5935
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.4764 1.6905 3.2629
-4.0599 -2.9292 -2.1796
0.9865 0.1182 -1.0657
Paramagnetic contribution to J (Hz):
-1.8071 -1.8269 -2.9460
3.8663 2.5255 2.1363
-0.6858 -0.1830 0.7373
Fermi-contact contribution to J (Hz):
1.4413 0.0000 0.0000
0.0000 1.4413 0.0000
0.0000 0.0000 1.4413
Spin-dipolar contribution to J (Hz):
0.0933 0.0083 0.0260
-0.0256 0.0603 -0.0246
0.0135 0.1202 -0.0362
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1502 -0.1013 0.2312
-0.1013 -0.0819 -0.1678
0.2312 -0.1678 0.2322
Total spin-spin coupling tensor J (Hz):
2.0536 -0.2295 0.5740
-0.3205 1.0160 -0.2356
0.5454 -0.1123 1.3089
Diagonalized JT*J matrix:
J[10,11](DSO) -3.394 -1.921 3.796 iso= -0.506
J[10,11](PSO) 2.962 1.569 -3.075 iso= 0.485
J[10,11](FC) 1.441 1.441 1.441 iso= 1.441
J[10,11](SD) 0.080 -0.035 0.073 iso= 0.039
J[10,11](SD/FC) -0.154 -0.038 0.192 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,11](Total) 0.935 1.016 2.427 iso= 1.459
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4351
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.0240 2.7477 2.1691
1.5520 -0.0983 0.3950
-4.4570 -2.3984 -2.2700
Paramagnetic contribution to J (Hz):
-2.2967 -2.2971 -2.3082
-1.1453 -0.2130 -0.4351
4.2109 2.3336 1.8838
Fermi-contact contribution to J (Hz):
5.6651 0.0000 0.0000
0.0000 5.6651 0.0000
0.0000 0.0000 5.6651
Spin-dipolar contribution to J (Hz):
0.1987 0.0274 -0.0333
0.0735 0.0215 0.1017
0.0044 -0.0543 0.1847
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1495 0.3558 -0.0967
0.3558 0.0895 -0.1264
-0.0967 -0.1264 -0.2389
Total spin-spin coupling tensor J (Hz):
6.7405 0.8339 -0.2692
0.8360 5.4647 -0.0648
-0.3384 -0.2456 5.2246
Diagonalized JT*J matrix:
J[10,12](DSO) -1.229 -2.538 4.423 iso= 0.219
J[10,12](PSO) 0.783 2.121 -3.529 iso= -0.209
J[10,12](FC) 5.665 5.665 5.665 iso= 5.665
J[10,12](SD) 0.018 0.182 0.204 iso= 0.135
J[10,12](SD/FC) -0.186 -0.264 0.449 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,12](Total) 5.052 5.166 7.212 iso= 5.810
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7711
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.9174 1.1116 1.3314
0.3714 -2.4887 0.4449
2.7616 2.1042 0.0225
Paramagnetic contribution to J (Hz):
1.9549 -0.9925 -1.1011
-0.2570 2.4032 -0.3243
-2.5513 -1.9947 0.0366
Fermi-contact contribution to J (Hz):
-0.1074 0.0000 0.0000
0.0000 -0.1074 0.0000
0.0000 0.0000 -0.1074
Spin-dipolar contribution to J (Hz):
-0.0144 0.0103 -0.0089
-0.0285 0.0134 -0.0184
-0.0309 -0.0006 -0.0119
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0653 -0.0943 -0.0944
-0.0943 0.2084 -0.0658
-0.0944 -0.0658 -0.1432
Total spin-spin coupling tensor J (Hz):
-0.1496 0.0351 0.1271
-0.0084 0.0290 0.0364
0.0850 0.0431 -0.2035
Diagonalized JT*J matrix:
J[10,13](DSO) 0.195 -2.065 -2.513 iso= -1.461
J[10,13](PSO) 0.025 2.010 2.360 iso= 1.465
J[10,13](FC) -0.107 -0.107 -0.107 iso= -0.107
J[10,13](SD) -0.019 0.000 0.006 iso= -0.004
J[10,13](SD/FC) -0.072 0.103 -0.031 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,13](Total) 0.021 -0.059 -0.286 iso= -0.108
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5837
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.8997 0.9127 1.0228
-0.8147 -0.7165 -0.2441
-0.8644 -0.2844 -0.6673
Paramagnetic contribution to J (Hz):
-0.7513 -0.9232 -1.0428
0.8235 0.6449 0.2294
0.8705 0.2710 0.5896
Fermi-contact contribution to J (Hz):
0.1112 0.0000 0.0000
0.0000 0.1112 0.0000
0.0000 0.0000 0.1112
Spin-dipolar contribution to J (Hz):
0.0201 -0.0010 -0.0009
0.0044 0.0120 0.0010
0.0029 0.0048 0.0095
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0300 0.0268 0.0309
0.0268 -0.0198 -0.0159
0.0309 -0.0159 -0.0102
Total spin-spin coupling tensor J (Hz):
0.3098 0.0153 0.0099
0.0400 0.0320 -0.0297
0.0399 -0.0246 0.0329
Diagonalized JT*J matrix:
J[10,15](DSO) -0.961 -0.426 0.903 iso= -0.161
J[10,15](PSO) 0.875 0.365 -0.756 iso= 0.161
J[10,15](FC) 0.111 0.111 0.111 iso= 0.111
J[10,15](SD) 0.014 0.008 0.020 iso= 0.014
J[10,15](SD/FC) -0.036 0.001 0.035 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,15](Total) 0.002 0.059 0.313 iso= 0.125
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9122
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.1605 1.0817 0.7348
1.4758 -0.9020 1.3469
0.8829 1.2328 -1.7843
Paramagnetic contribution to J (Hz):
2.1316 -0.9848 -0.6915
-1.3918 0.9542 -1.2909
-0.8482 -1.1691 1.7404
Fermi-contact contribution to J (Hz):
0.9200 0.0000 0.0000
0.0000 0.9200 0.0000
0.0000 0.0000 0.9200
Spin-dipolar contribution to J (Hz):
-0.0146 -0.0103 -0.0126
0.0059 -0.0179 -0.0096
-0.0047 -0.0139 0.0066
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0474 -0.0824 -0.0722
-0.0824 -0.1316 -0.1023
-0.0722 -0.1023 0.1790
Total spin-spin coupling tensor J (Hz):
0.8291 0.0042 -0.0414
0.0075 0.8228 -0.0559
-0.0422 -0.0524 1.0617
Diagonalized JT*J matrix:
J[10,17](DSO) 0.253 -2.660 -2.440 iso= -1.616
J[10,17](PSO) -0.137 2.593 2.370 iso= 1.609
J[10,17](FC) 0.920 0.920 0.920 iso= 0.920
J[10,17](SD) -0.024 -0.015 0.012 iso= -0.009
J[10,17](SD/FC) -0.202 -0.016 0.218 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,17](Total) 0.810 0.823 1.080 iso= 0.905
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3304
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.8401 1.5956 0.9426
1.6801 0.0304 1.2490
-0.7541 -0.9965 -2.0847
Paramagnetic contribution to J (Hz):
0.8367 -1.4563 -0.9385
-1.5552 0.0325 -1.2344
0.7735 1.0304 1.9854
Fermi-contact contribution to J (Hz):
3.6501 0.0000 0.0000
0.0000 3.6501 0.0000
0.0000 0.0000 3.6501
Spin-dipolar contribution to J (Hz):
-0.0198 0.0048 0.0116
-0.0049 -0.0241 0.0055
-0.0061 -0.0155 0.0052
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0045 -0.0224 0.0530
-0.0224 -0.1071 -0.0582
0.0530 -0.0582 0.1025
Total spin-spin coupling tensor J (Hz):
3.6314 0.1217 0.0687
0.0976 3.5818 -0.0382
0.0663 -0.0399 3.6586
Diagonalized JT*J matrix:
J[10,18](DSO) -1.963 -1.213 0.281 iso= -0.965
J[10,18](PSO) 1.873 1.167 -0.186 iso= 0.951
J[10,18](FC) 3.650 3.650 3.650 iso= 3.650
J[10,18](SD) -0.022 -0.001 -0.015 iso= -0.013
J[10,18](SD/FC) -0.071 0.068 0.003 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,18](Total) 3.466 3.671 3.734 iso= 3.624
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1978
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.0689 -0.7868 -0.3691
1.0666 0.6961 1.9858
0.1044 0.3471 -2.3349
Paramagnetic contribution to J (Hz):
2.9547 0.7805 0.3611
-1.0292 -0.5236 -1.9262
-0.1194 -0.2554 2.2511
Fermi-contact contribution to J (Hz):
-1.7098 0.0000 0.0000
0.0000 -1.7098 0.0000
0.0000 0.0000 -1.7098
Spin-dipolar contribution to J (Hz):
0.0319 -0.0084 -0.0133
-0.0289 0.0197 0.0107
-0.0225 0.0103 -0.0123
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.3722 0.4021 0.0758
0.4021 -0.4003 0.0044
0.0758 0.0044 0.0281
Total spin-spin coupling tensor J (Hz):
-1.4198 0.3873 0.0545
0.4106 -1.9179 0.0747
0.0383 0.1064 -1.7778
Diagonalized JT*J matrix:
J[10,19](DSO) -1.903 -2.163 -0.642 iso= -1.569
J[10,19](PSO) 1.878 2.092 0.712 iso= 1.561
J[10,19](FC) -1.710 -1.710 -1.710 iso= -1.710
J[10,19](SD) 0.009 -0.002 0.032 iso= 0.013
J[10,19](SD/FC) 0.538 0.001 -0.539 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,19](Total) -1.186 -1.781 -2.148 iso= -1.705
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7816
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-6.0089 1.0852 -0.3513
-1.8747 1.0610 -3.1596
3.8890 -12.7154 0.3075
Paramagnetic contribution to J (Hz):
4.9199 -1.5156 0.2181
1.2110 -0.0059 1.7561
-3.7127 10.6737 0.6368
Fermi-contact contribution to J (Hz):
-13.2605 0.0000 0.0000
0.0000 -13.2605 0.0000
0.0000 0.0000 -13.2605
Spin-dipolar contribution to J (Hz):
0.0189 -0.2413 -0.5224
-0.5475 0.5550 0.3718
-0.1162 -0.4507 0.6613
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
2.4024 2.4190 1.9336
2.4190 -0.8856 0.0609
1.9336 0.0609 -1.5166
Total spin-spin coupling tensor J (Hz):
-11.9283 1.7474 1.2780
1.2079 -12.5360 -0.9708
1.9937 -2.4314 -13.1715
Diagonalized JT*J matrix:
J[11,12](DSO) -5.541 8.744 -7.844 iso= -1.547
J[11,12](PSO) 4.205 -5.991 7.337 iso= 1.850
J[11,12](FC) -13.261 -13.261 -13.261 iso= -13.261
J[11,12](SD) -0.284 0.650 0.869 iso= 0.412
J[11,12](SD/FC) 4.210 -1.285 -2.925 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,12](Total) -10.670 -11.142 -15.824 iso= -12.545
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5431
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.1555 -0.5262 -0.5527
-0.7369 0.5720 0.2473
-1.0909 7.0907 1.2050
Paramagnetic contribution to J (Hz):
1.7501 0.5381 0.5360
0.7112 -0.3833 0.3177
1.0993 -6.4633 -0.9872
Fermi-contact contribution to J (Hz):
2.3475 0.0000 0.0000
0.0000 2.3475 0.0000
0.0000 0.0000 2.3475
Spin-dipolar contribution to J (Hz):
-0.0083 -0.0254 0.0763
0.0482 0.1265 0.0036
-0.0224 0.0621 0.1245
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0466 -0.2895 -0.2687
-0.2895 0.0259 0.1802
-0.2687 0.1802 0.0207
Total spin-spin coupling tensor J (Hz):
1.8872 -0.3030 -0.2090
-0.2670 2.6886 0.7488
-0.2827 0.8696 2.7104
Diagonalized JT*J matrix:
J[11,13](DSO) -2.284 -2.764 4.669 iso= -0.126
J[11,13](PSO) 1.925 2.379 -3.924 iso= 0.127
J[11,13](FC) 2.347 2.347 2.347 iso= 2.347
J[11,13](SD) 0.012 0.092 0.139 iso= 0.081
J[11,13](SD/FC) -0.205 -0.155 0.359 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,13](Total) 1.795 1.900 3.591 iso= 2.429
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8131
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.2212 2.7218 0.5608
1.0359 -0.0564 0.5117
0.9525 2.1180 -1.9252
Paramagnetic contribution to J (Hz):
2.1602 -2.5848 -0.5026
-0.8601 0.0373 -0.4523
-0.8431 -2.0102 1.8549
Fermi-contact contribution to J (Hz):
-0.4673 0.0000 0.0000
0.0000 -0.4673 0.0000
0.0000 0.0000 -0.4673
Spin-dipolar contribution to J (Hz):
-0.0571 -0.0016 -0.0008
-0.0345 -0.0299 -0.0266
0.0023 -0.0249 -0.0100
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0297 -0.1134 -0.1071
-0.1134 -0.1398 -0.0931
-0.1071 -0.0931 0.1697
Total spin-spin coupling tensor J (Hz):
-0.6149 0.0220 -0.0497
0.0279 -0.6561 -0.0604
0.0045 -0.0103 -0.3779
Diagonalized JT*J matrix:
J[11,14](DSO) -2.404 -0.261 -1.537 iso= -1.401
J[11,14](PSO) 2.295 0.348 1.410 iso= 1.351
J[11,14](FC) -0.467 -0.467 -0.467 iso= -0.467
J[11,14](SD) -0.004 -0.067 -0.026 iso= -0.032
J[11,14](SD/FC) 0.210 -0.160 -0.050 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,14](Total) -0.371 -0.608 -0.670 iso= -0.550
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3477
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.3686 3.1862 -0.6667
-1.3543 1.4777 -0.0536
-1.9906 -1.9884 2.9213
Paramagnetic contribution to J (Hz):
-1.6422 -2.8805 0.2951
1.5612 -1.8877 -0.0357
1.5996 1.8935 -3.2706
Fermi-contact contribution to J (Hz):
-0.3461 0.0000 0.0000
0.0000 -0.3461 0.0000
0.0000 0.0000 -0.3461
Spin-dipolar contribution to J (Hz):
0.0233 -0.0694 -0.0974
0.1249 -0.0138 -0.0325
-0.0329 0.0296 -0.0051
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.2998 0.3580 -0.5740
0.3580 -0.2990 -0.2174
-0.5740 -0.2174 -0.0010
Total spin-spin coupling tensor J (Hz):
0.7034 0.5943 -1.0429
0.6898 -1.0688 -0.3392
-0.9979 -0.2827 -0.7015
Diagonalized JT*J matrix:
J[11,15](DSO) 1.176 1.891 3.700 iso= 2.256
J[11,15](PSO) -1.523 -2.349 -2.929 iso= -2.267
J[11,15](FC) -0.346 -0.346 -0.346 iso= -0.346
J[11,15](SD) -0.028 -0.041 0.074 iso= 0.001
J[11,15](SD/FC) -0.383 -0.345 0.728 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,15](Total) -1.104 -1.190 1.227 iso= -0.356
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8932
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.4276 2.8116 0.0591
0.1710 -1.3893 -0.1101
-0.0092 -0.1068 -1.6214
Paramagnetic contribution to J (Hz):
-0.2352 -2.6782 -0.0509
-0.0854 1.2782 0.0868
0.0023 0.0906 1.4912
Fermi-contact contribution to J (Hz):
-0.0014 0.0000 0.0000
0.0000 -0.0014 0.0000
0.0000 0.0000 -0.0014
Spin-dipolar contribution to J (Hz):
-0.0411 -0.0370 -0.0231
0.0045 -0.0198 -0.0249
0.0179 -0.0125 -0.0145
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1967 -0.0805 0.0512
-0.0805 0.0539 0.0103
0.0512 0.0103 0.1427
Total spin-spin coupling tensor J (Hz):
-0.0468 0.0160 0.0364
0.0097 -0.0785 -0.0379
0.0622 -0.0184 -0.0036
Diagonalized JT*J matrix:
J[11,16](DSO) -1.635 1.158 -2.106 iso= -0.861
J[11,16](PSO) 1.517 -0.972 1.989 iso= 0.845
J[11,16](FC) -0.001 -0.001 -0.001 iso= -0.001
J[11,16](SD) 0.000 -0.052 -0.023 iso= -0.025
J[11,16](SD/FC) 0.133 -0.169 0.036 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,16](Total) 0.014 -0.037 -0.106 iso= -0.043
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3410
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.3104 0.4708 -0.0043
-0.4635 0.7835 0.4790
-0.3013 1.9382 -2.5121
Paramagnetic contribution to J (Hz):
3.1900 -0.4732 -0.0080
0.4809 -0.5738 -0.3707
0.2912 -1.8494 2.4456
Fermi-contact contribution to J (Hz):
1.8819 0.0000 0.0000
0.0000 1.8819 0.0000
0.0000 0.0000 1.8819
Spin-dipolar contribution to J (Hz):
0.0261 0.0076 0.0155
-0.0153 0.0078 -0.0183
-0.0054 0.0105 0.0178
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1128 0.0752 -0.1504
0.0752 -0.2252 -0.1056
-0.1504 -0.1056 0.1123
Total spin-spin coupling tensor J (Hz):
1.9004 0.0805 -0.1472
0.0773 1.8742 -0.0157
-0.1658 -0.0063 1.9456
Diagonalized JT*J matrix:
J[11,17](DSO) -3.082 0.980 -2.937 iso= -1.680
J[11,17](PSO) 2.973 -0.754 2.842 iso= 1.687
J[11,17](FC) 1.882 1.882 1.882 iso= 1.882
J[11,17](SD) 0.029 0.007 0.016 iso= 0.017
J[11,17](SD/FC) -0.060 -0.234 0.294 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,17](Total) 1.742 1.880 2.098 iso= 1.907
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8813
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.0826 1.0464 -0.0480
-0.5741 1.5440 -0.0418
0.0469 -1.9592 -2.5539
Paramagnetic contribution to J (Hz):
2.9257 -1.0304 0.0599
0.6185 -1.2610 -0.0152
-0.0538 1.9301 2.4146
Fermi-contact contribution to J (Hz):
-0.4925 0.0000 0.0000
0.0000 -0.4925 0.0000
0.0000 0.0000 -0.4925
Spin-dipolar contribution to J (Hz):
0.0176 0.0066 -0.0027
-0.0250 -0.0127 0.0011
-0.0130 0.0061 -0.0071
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1425 -0.0483 0.0502
-0.0483 -0.1943 0.0470
0.0502 0.0470 0.0517
Total spin-spin coupling tensor J (Hz):
-0.4892 -0.0257 0.0594
-0.0288 -0.4165 -0.0089
0.0303 0.0239 -0.5872
Diagonalized JT*J matrix:
J[11,18](DSO) 0.927 -2.652 -2.368 iso= -1.364
J[11,18](PSO) -0.710 2.549 2.240 iso= 1.360
J[11,18](FC) -0.492 -0.492 -0.492 iso= -0.492
J[11,18](SD) -0.004 0.002 -0.000 iso= -0.001
J[11,18](SD/FC) -0.128 0.113 0.015 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,18](Total) -0.407 -0.480 -0.606 iso= -0.498
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0735
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.4287 -0.2354 -0.2588
-0.2598 -5.1077 0.2571
-0.2859 0.8175 3.2031
Paramagnetic contribution to J (Hz):
5.0898 0.2487 0.3433
0.2619 4.8343 -0.0555
0.3897 -0.5856 -2.5950
Fermi-contact contribution to J (Hz):
12.2528 0.0000 0.0000
0.0000 12.2528 0.0000
0.0000 0.0000 12.2528
Spin-dipolar contribution to J (Hz):
0.0673 -0.0116 -0.0171
-0.0016 0.0298 -0.0335
-0.0261 -0.0296 -0.0277
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0316 -0.3045 -0.4762
-0.3045 -0.1493 -0.7061
-0.4762 -0.7061 0.1174
Total spin-spin coupling tensor J (Hz):
12.0128 -0.3027 -0.4089
-0.3040 11.8599 -0.5380
-0.3986 -0.5038 12.9507
Diagonalized JT*J matrix:
J[12,13](DSO) -4.033 -5.067 1.766 iso= -2.444
J[12,13](PSO) 4.033 4.745 -1.449 iso= 2.443
J[12,13](FC) 12.253 12.253 12.253 iso= 12.253
J[12,13](SD) 0.001 0.060 0.009 iso= 0.023
J[12,13](SD/FC) -0.903 0.258 0.644 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,13](Total) 11.352 12.249 13.222 iso= 12.274
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8821
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.0130 0.7412 2.7023
1.0932 -2.1516 1.8756
1.1701 0.5477 -0.1157
Paramagnetic contribution to J (Hz):
1.9830 -0.6812 -2.5744
-0.9831 2.0835 -1.7779
-1.0001 -0.4968 0.0921
Fermi-contact contribution to J (Hz):
-0.5573 0.0000 0.0000
0.0000 -0.5573 0.0000
0.0000 0.0000 -0.5573
Spin-dipolar contribution to J (Hz):
-0.0542 -0.0086 -0.0028
0.0043 -0.0051 -0.0219
-0.0227 -0.0224 -0.0243
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0280 -0.1362 -0.1241
-0.1362 0.1651 -0.0457
-0.1241 -0.0457 -0.1370
Total spin-spin coupling tensor J (Hz):
-0.6694 -0.0848 0.0010
-0.0218 -0.4654 0.0301
0.0233 -0.0172 -0.7421
Diagonalized JT*J matrix:
J[12,14](DSO) -2.623 -0.621 -1.036 iso= -1.427
J[12,14](PSO) 2.514 0.695 0.950 iso= 1.386
J[12,14](FC) -0.557 -0.557 -0.557 iso= -0.557
J[12,14](SD) -0.007 -0.058 -0.019 iso= -0.028
J[12,14](SD/FC) 0.221 -0.139 -0.082 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,14](Total) -0.453 -0.679 -0.745 iso= -0.626
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4965
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.3679 -0.7091 3.1414
-1.9157 2.2974 -1.6803
-1.3983 -0.0420 1.0866
Paramagnetic contribution to J (Hz):
-1.7138 0.4217 -2.9512
1.6123 -2.6066 1.6283
1.5110 -0.0152 -1.4614
Fermi-contact contribution to J (Hz):
-0.1200 0.0000 0.0000
0.0000 -0.1200 0.0000
0.0000 0.0000 -0.1200
Spin-dipolar contribution to J (Hz):
0.0457 -0.0749 -0.0596
-0.0395 -0.0135 0.0269
0.0916 -0.0116 0.0112
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.2563 -0.4335 0.2565
-0.4335 0.0046 -0.1258
0.2565 -0.1258 -0.2610
Total spin-spin coupling tensor J (Hz):
0.8361 -0.7957 0.3871
-0.7763 -0.4380 -0.1510
0.4608 -0.1946 -0.7447
Diagonalized JT*J matrix:
J[12,15](DSO) 0.908 1.190 3.654 iso= 1.917
J[12,15](PSO) -1.281 -1.570 -2.931 iso= -1.927
J[12,15](FC) -0.120 -0.120 -0.120 iso= -0.120
J[12,15](SD) -0.019 -0.018 0.081 iso= 0.014
J[12,15](SD/FC) -0.279 -0.332 0.610 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,15](Total) -0.791 -0.850 1.295 iso= -0.116
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0351
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.5189 0.1070 2.6118
0.0425 -1.6906 -0.0740
0.1094 -0.1155 -1.4389
Paramagnetic contribution to J (Hz):
-0.3438 -0.0974 -2.5094
-0.0427 1.5743 0.0626
-0.0527 0.0958 1.3252
Fermi-contact contribution to J (Hz):
0.0338 0.0000 0.0000
0.0000 0.0338 0.0000
0.0000 0.0000 0.0338
Spin-dipolar contribution to J (Hz):
-0.0368 -0.0222 -0.0313
0.0166 -0.0140 -0.0097
0.0101 -0.0202 -0.0165
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1830 0.0308 -0.0598
0.0308 0.1241 0.0101
-0.0598 0.0101 0.0587
Total spin-spin coupling tensor J (Hz):
-0.0109 0.0183 0.0114
0.0473 0.0276 -0.0110
0.0070 -0.0298 -0.0376
Diagonalized JT*J matrix:
J[12,16](DSO) -0.178 -2.030 -0.403 iso= -0.870
J[12,16](PSO) 0.190 1.888 0.478 iso= 0.852
J[12,16](FC) 0.034 0.034 0.034 iso= 0.034
J[12,16](SD) -0.014 -0.026 -0.027 iso= -0.022
J[12,16](SD/FC) -0.038 0.091 -0.053 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,16](Total) -0.006 -0.043 0.029 iso= -0.007
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8099
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.2234 0.5675 0.5236
-0.1765 -1.0197 3.3925
-0.2438 1.5580 -0.2688
Paramagnetic contribution to J (Hz):
3.0665 -0.5549 -0.5209
0.1929 1.1475 -3.1660
0.2513 -1.3117 0.3090
Fermi-contact contribution to J (Hz):
0.0038 0.0000 0.0000
0.0000 0.0038 0.0000
0.0000 0.0000 0.0038
Spin-dipolar contribution to J (Hz):
0.0200 0.0211 0.0139
-0.0109 -0.0177 -0.0219
-0.0114 -0.0151 -0.0100
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.2406 0.0246 0.0043
0.0246 -0.1141 -0.1502
0.0043 -0.1502 -0.1265
Total spin-spin coupling tensor J (Hz):
0.1076 0.0584 0.0209
0.0302 -0.0002 0.0544
0.0004 0.0810 -0.0925
Diagonalized JT*J matrix:
J[12,17](DSO) 0.169 -1.746 -2.935 iso= -1.504
J[12,17](PSO) 0.015 1.676 2.832 iso= 1.508
J[12,17](FC) 0.004 0.004 0.004 iso= 0.004
J[12,17](SD) -0.023 0.006 0.009 iso= -0.003
J[12,17](SD/FC) -0.151 0.055 0.096 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,17](Total) 0.014 -0.005 0.006 iso= 0.005
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.7090
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.5701 1.2398 1.1406
-0.1535 3.3027 3.9964
-0.1041 -1.6586 0.0719
Paramagnetic contribution to J (Hz):
-0.8567 -1.1135 -1.0901
0.2547 -2.8074 -3.7049
0.1383 1.8523 -0.3032
Fermi-contact contribution to J (Hz):
-0.2980 0.0000 0.0000
0.0000 -0.2980 0.0000
0.0000 0.0000 -0.2980
Spin-dipolar contribution to J (Hz):
0.0011 0.0115 -0.0205
0.0261 0.0692 -0.0322
-0.0096 0.0669 0.0350
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1265 0.1137 0.1057
0.1137 0.3988 0.2193
0.1057 0.2193 -0.2723
Total spin-spin coupling tensor J (Hz):
-0.7100 0.2515 0.1357
0.2410 0.6653 0.4786
0.1303 0.4799 -0.7665
Diagonalized JT*J matrix:
J[12,18](DSO) 0.572 3.792 -0.419 iso= 1.315
J[12,18](PSO) -0.871 -3.207 0.111 iso= -1.322
J[12,18](FC) -0.298 -0.298 -0.298 iso= -0.298
J[12,18](SD) -0.010 0.078 0.037 iso= 0.035
J[12,18](SD/FC) -0.129 0.490 -0.360 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,18](Total) -0.737 0.855 -0.929 iso= -0.270
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1142
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.4005 -1.0513 -1.5281
-1.6734 -0.3506 2.4802
-0.2556 0.1150 -1.5259
Paramagnetic contribution to J (Hz):
1.3257 0.9565 1.4714
1.5468 0.4034 -2.4008
0.2224 -0.0671 1.4442
Fermi-contact contribution to J (Hz):
0.1297 0.0000 0.0000
0.0000 0.1297 0.0000
0.0000 0.0000 0.1297
Spin-dipolar contribution to J (Hz):
-0.0315 -0.0281 -0.0146
0.0393 -0.0260 -0.0004
0.0273 -0.0065 0.0039
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0477 0.0679 0.0228
0.0679 -0.0697 -0.0656
0.0228 -0.0656 0.0221
Total spin-spin coupling tensor J (Hz):
0.0711 -0.0549 -0.0485
-0.0194 0.0867 0.0135
0.0168 -0.0242 0.0739
Diagonalized JT*J matrix:
J[12,19](DSO) -2.335 -2.303 1.362 iso= -1.092
J[12,19](PSO) 2.196 2.197 -1.219 iso= 1.058
J[12,19](FC) 0.130 0.130 0.130 iso= 0.130
J[12,19](SD) -0.023 0.002 -0.033 iso= -0.018
J[12,19](SD/FC) 0.071 0.055 -0.125 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,19](Total) 0.038 0.080 0.114 iso= 0.077
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5080
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.5356 2.0249 -4.3070
3.1020 -0.2082 -2.2589
2.0268 0.5731 -2.5995
Paramagnetic contribution to J (Hz):
-1.8509 -1.5839 4.1310
-2.6759 -0.0195 2.2371
-2.1461 -0.6464 2.2065
Fermi-contact contribution to J (Hz):
3.9233 0.0000 0.0000
0.0000 3.9233 0.0000
0.0000 0.0000 3.9233
Spin-dipolar contribution to J (Hz):
0.1894 0.0062 -0.0728
0.0905 0.0047 -0.0486
0.0156 0.1216 0.1572
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.3230 0.5060 0.1672
0.5060 0.5800 -0.0493
0.1672 -0.0493 -0.2571
Total spin-spin coupling tensor J (Hz):
4.4744 0.9532 -0.0817
1.0226 4.2803 -0.1197
0.0635 -0.0009 3.4305
Diagonalized JT*J matrix:
J[13,14](DSO) -1.730 -2.490 3.948 iso= -0.091
J[13,14](PSO) 1.484 2.083 -3.232 iso= 0.112
J[13,14](FC) 3.923 3.923 3.923 iso= 3.923
J[13,14](SD) 0.105 0.091 0.155 iso= 0.117
J[13,14](SD/FC) -0.421 -0.156 0.577 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,14](Total) 3.363 3.452 5.371 iso= 4.062
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6142
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.8621 0.1187 -2.1120
-1.5848 -2.0607 2.1726
-1.8741 0.0888 0.5887
Paramagnetic contribution to J (Hz):
1.8443 -0.2521 1.8854
1.4724 1.9671 -2.0628
1.6989 0.0469 -0.5319
Fermi-contact contribution to J (Hz):
-2.4125 0.0000 0.0000
0.0000 -2.4125 0.0000
0.0000 0.0000 -2.4125
Spin-dipolar contribution to J (Hz):
-0.0547 0.0350 -0.0010
-0.0525 -0.0114 0.0026
0.0342 -0.0444 -0.0247
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.2959 -0.1953 -0.2821
-0.1953 -0.2908 -0.1404
-0.2821 -0.1404 -0.0050
Total spin-spin coupling tensor J (Hz):
-2.1891 -0.2937 -0.5097
-0.3602 -2.8083 -0.0280
-0.4231 -0.0491 -2.3854
Diagonalized JT*J matrix:
J[13,15](DSO) 1.253 -2.317 -2.271 iso= -1.111
J[13,15](PSO) -0.995 2.155 2.119 iso= 1.093
J[13,15](FC) -2.412 -2.412 -2.412 iso= -2.412
J[13,15](SD) -0.060 0.007 -0.038 iso= -0.030
J[13,15](SD/FC) 0.456 -0.011 -0.445 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,15](Total) -1.758 -2.578 -3.047 iso= -2.461
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1436
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.0990 0.1698 -2.9449
-0.2235 -2.5495 0.3091
-0.4957 -0.1420 -1.8056
Paramagnetic contribution to J (Hz):
0.0221 -0.2252 2.8152
0.2185 2.4555 -0.2861
0.4185 0.1724 1.7491
Fermi-contact contribution to J (Hz):
-2.2390 0.0000 0.0000
0.0000 -2.2390 0.0000
0.0000 0.0000 -2.2390
Spin-dipolar contribution to J (Hz):
0.0341 0.0266 -0.0003
0.0053 0.0304 0.0385
-0.0104 0.0024 -0.0102
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.5857 -0.0740 -0.0371
-0.0740 0.2998 0.3873
-0.0371 0.3873 0.2860
Total spin-spin coupling tensor J (Hz):
-2.6696 -0.1028 -0.1670
-0.0737 -2.0027 0.4488
-0.1246 0.4201 -2.0197
Diagonalized JT*J matrix:
J[13,16](DSO) -1.678 -1.842 -0.736 iso= -1.419
J[13,16](PSO) 1.662 1.761 0.804 iso= 1.409
J[13,16](FC) -2.239 -2.239 -2.239 iso= -2.239
J[13,16](SD) 0.029 -0.004 0.029 iso= 0.018
J[13,16](SD/FC) 0.675 -0.115 -0.559 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,16](Total) -1.552 -2.439 -2.701 iso= -2.231
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4189
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.2287 0.9240 -0.4416
0.8788 4.3887 -5.4433
-0.2154 1.9730 -2.0250
Paramagnetic contribution to J (Hz):
0.7672 -0.9123 0.4553
-0.8799 -3.5377 5.1066
0.2019 -2.2031 1.6800
Fermi-contact contribution to J (Hz):
4.8685 0.0000 0.0000
0.0000 4.8685 0.0000
0.0000 0.0000 4.8685
Spin-dipolar contribution to J (Hz):
0.0066 -0.0263 -0.0698
-0.0074 0.2255 -0.0060
0.0869 -0.0261 0.1729
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2066 0.3093 -0.0903
0.3093 0.5036 -0.0728
-0.0903 -0.0728 -0.2970
Total spin-spin coupling tensor J (Hz):
4.2070 0.2948 -0.1463
0.3009 6.4485 -0.4155
-0.0169 -0.3291 4.3994
Diagonalized JT*J matrix:
J[13,17](DSO) -1.426 -2.376 4.937 iso= 0.378
J[13,17](PSO) 0.989 1.966 -4.046 iso= -0.364
J[13,17](FC) 4.868 4.868 4.868 iso= 4.868
J[13,17](SD) 0.021 0.163 0.221 iso= 0.135
J[13,17](SD/FC) -0.290 -0.283 0.574 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,17](Total) 4.162 4.339 6.554 iso= 5.018
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0695
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.0964 1.2274 -1.2404
0.7206 -2.2335 -4.4982
-0.5126 -3.1168 0.1344
Paramagnetic contribution to J (Hz):
4.7380 -1.2020 1.2450
-0.6788 2.4099 4.0024
0.4788 2.6392 0.0181
Fermi-contact contribution to J (Hz):
11.8897 0.0000 0.0000
0.0000 11.8897 0.0000
0.0000 0.0000 11.8897
Spin-dipolar contribution to J (Hz):
0.0685 0.0081 0.0072
0.0040 -0.0125 0.0282
-0.0232 0.0360 0.0212
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1909 0.3774 -0.3194
0.3774 -0.6982 0.1551
-0.3194 0.1551 0.5072
Total spin-spin coupling tensor J (Hz):
11.7907 0.4108 -0.3076
0.4232 11.3554 -0.3125
-0.3764 -0.2865 12.5705
Diagonalized JT*J matrix:
J[13,18](DSO) -4.101 -4.934 1.839 iso= -2.399
J[13,18](PSO) 4.068 4.603 -1.505 iso= 2.389
J[13,18](FC) 11.890 11.890 11.890 iso= 11.890
J[13,18](SD) 0.006 0.054 0.017 iso= 0.026
J[13,18](SD/FC) -0.765 0.177 0.589 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,18](Total) 11.098 11.790 12.829 iso= 11.906
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7761
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.5965 -1.5548 2.0751
-1.5111 -0.2038 -2.7687
-0.0073 -0.2937 -1.6399
Paramagnetic contribution to J (Hz):
1.5598 1.4259 -1.9896
1.3092 0.2447 2.6693
0.0875 0.2389 1.5454
Fermi-contact contribution to J (Hz):
-0.5660 0.0000 0.0000
0.0000 -0.5660 0.0000
0.0000 0.0000 -0.5660
Spin-dipolar contribution to J (Hz):
-0.0612 0.0065 -0.0022
-0.0095 -0.0455 0.0075
-0.0352 0.0168 -0.0004
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0500 0.1380 0.0096
0.1380 0.0264 0.1540
0.0096 0.1540 -0.0763
Total spin-spin coupling tensor J (Hz):
-0.6139 0.0156 0.0928
-0.0733 -0.5442 0.0620
0.0547 0.1160 -0.7371
Diagonalized JT*J matrix:
J[13,19](DSO) -1.597 -0.198 -1.645 iso= -1.147
J[13,19](PSO) 1.553 0.275 1.522 iso= 1.117
J[13,19](FC) -0.566 -0.566 -0.566 iso= -0.566
J[13,19](SD) -0.031 -0.066 -0.010 iso= -0.036
J[13,19](SD/FC) 0.132 -0.025 -0.107 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,19](Total) -0.510 -0.581 -0.805 iso= -0.632
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1105
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-6.0029 0.2420 0.1866
1.0097 -1.5870 3.5425
0.9644 3.5019 -1.4410
Paramagnetic contribution to J (Hz):
5.3957 -0.6658 -0.6082
-1.2819 1.3536 -3.4671
-1.2327 -3.4188 1.2322
Fermi-contact contribution to J (Hz):
18.5911 0.0000 0.0000
0.0000 18.5911 0.0000
0.0000 0.0000 18.5911
Spin-dipolar contribution to J (Hz):
0.4561 -0.0140 -0.0293
-0.0542 0.0854 0.1455
-0.0704 0.1429 0.0892
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.5701 0.7553 0.8013
0.7553 0.3089 -0.1470
0.8013 -0.1470 0.2611
Total spin-spin coupling tensor J (Hz):
17.8700 0.3174 0.3503
0.4289 18.7520 0.0740
0.4626 0.0790 18.7326
Diagonalized JT*J matrix:
J[14,15](DSO) -5.240 -5.039 1.249 iso= -3.010
J[14,15](PSO) 5.088 4.739 -1.845 iso= 2.661
J[14,15](FC) 18.591 18.591 18.591 iso= 18.591
J[14,15](SD) 0.462 -0.057 0.226 iso= 0.210
J[14,15](SD/FC) -1.284 0.433 0.851 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,15](Total) 17.616 18.666 19.072 iso= 18.452
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4385
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.3318 -4.9233 -5.0908
0.1754 -0.1200 1.3973
0.1104 1.5015 0.0783
Paramagnetic contribution to J (Hz):
0.8247 4.4031 4.5629
-1.0962 -0.0353 -1.0307
-1.0384 -1.1445 -0.1877
Fermi-contact contribution to J (Hz):
11.4109 0.0000 0.0000
0.0000 11.4109 0.0000
0.0000 0.0000 11.4109
Spin-dipolar contribution to J (Hz):
0.0559 -0.3608 -0.3760
0.2500 -0.0327 0.1351
0.2409 0.1577 -0.0232
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0331 0.1938 0.2023
0.1938 -0.0043 -0.1317
0.2023 -0.1317 -0.0290
Total spin-spin coupling tensor J (Hz):
10.9927 -0.6872 -0.7016
-0.4769 11.2186 0.3700
-0.4847 0.3829 11.2494
Diagonalized JT*J matrix:
J[14,16](DSO) -3.657 -1.473 3.757 iso= -0.458
J[14,16](PSO) 2.430 0.978 -2.807 iso= 0.201
J[14,16](FC) 11.411 11.411 11.411 iso= 11.411
J[14,16](SD) -0.005 -0.175 0.180 iso= -0.000
J[14,16](SD/FC) 0.236 0.115 -0.352 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,16](Total) 10.415 10.857 12.188 iso= 11.154
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6287
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.4004 0.8334 1.1059
-3.6559 0.8937 -1.9038
-1.9110 0.3380 0.5980
Paramagnetic contribution to J (Hz):
-2.0199 -1.2674 -1.0213
3.1958 -0.9863 1.8430
1.9590 -0.3841 -0.9235
Fermi-contact contribution to J (Hz):
-0.1593 0.0000 0.0000
0.0000 -0.1593 0.0000
0.0000 0.0000 -0.1593
Spin-dipolar contribution to J (Hz):
0.0645 -0.1183 -0.0108
0.0415 0.0374 0.0584
0.0553 0.0037 0.0239
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.2766 -0.2782 -0.0413
-0.2782 -0.1130 -0.1392
-0.0413 -0.1392 -0.1636
Total spin-spin coupling tensor J (Hz):
0.5624 -0.8305 0.0325
-0.6968 -0.3275 -0.1416
0.0620 -0.1817 -0.6244
Diagonalized JT*J matrix:
J[14,17](DSO) 1.233 -0.274 2.933 iso= 1.297
J[14,17](PSO) -1.563 0.014 -2.380 iso= -1.310
J[14,17](FC) -0.159 -0.159 -0.159 iso= -0.159
J[14,17](SD) -0.013 0.050 0.089 iso= 0.042
J[14,17](SD/FC) -0.062 -0.267 0.329 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,17](Total) -0.564 -0.636 0.811 iso= -0.130
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.9891
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.3687 1.0596 1.0222
-2.3680 -1.3267 -2.0360
3.0547 0.0732 1.7505
Paramagnetic contribution to J (Hz):
0.4863 -1.2433 -0.6979
2.1558 1.1954 1.8788
-2.7255 -0.2042 -1.7352
Fermi-contact contribution to J (Hz):
-0.1700 0.0000 0.0000
0.0000 -0.1700 0.0000
0.0000 0.0000 -0.1700
Spin-dipolar contribution to J (Hz):
0.0059 0.0211 0.0581
0.0014 0.0198 -0.0228
0.0248 0.0224 0.0172
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1580 0.0773 0.0413
0.0773 -0.1185 0.0544
0.0413 0.0544 0.2765
Total spin-spin coupling tensor J (Hz):
-0.2044 -0.0852 0.4237
-0.1335 -0.3999 -0.1257
0.3954 -0.0542 0.1390
Diagonalized JT*J matrix:
J[14,18](DSO) 0.288 1.388 -1.621 iso= 0.018
J[14,18](PSO) -0.064 -1.396 1.406 iso= -0.018
J[14,18](FC) -0.170 -0.170 -0.170 iso= -0.170
J[14,18](SD) 0.013 0.028 0.002 iso= 0.014
J[14,18](SD/FC) -0.195 0.283 -0.088 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,18](Total) -0.127 0.133 -0.471 iso= -0.155
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9533
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.3064 0.2788 0.9303
-1.6741 -1.4143 -0.7529
0.1365 0.0359 -1.1900
Paramagnetic contribution to J (Hz):
-0.2019 -0.3373 -0.8983
1.6108 1.3828 0.7409
-0.0926 -0.0499 1.1503
Fermi-contact contribution to J (Hz):
0.0225 0.0000 0.0000
0.0000 0.0225 0.0000
0.0000 0.0000 0.0225
Spin-dipolar contribution to J (Hz):
0.0059 0.0119 0.0024
-0.0125 -0.0005 0.0001
-0.0036 0.0079 0.0090
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0765 0.0120 -0.0149
0.0120 0.0157 -0.0161
-0.0149 -0.0161 0.0608
Total spin-spin coupling tensor J (Hz):
0.0565 -0.0346 0.0195
-0.0637 0.0062 -0.0279
0.0254 -0.0222 0.0527
Diagonalized JT*J matrix:
J[14,19](DSO) -1.722 -1.225 0.649 iso= -0.766
J[14,19](PSO) 1.670 1.191 -0.529 iso= 0.777
J[14,19](FC) 0.023 0.023 0.023 iso= 0.023
J[14,19](SD) 0.003 0.007 0.004 iso= 0.005
J[14,19](SD/FC) 0.010 0.034 -0.044 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,19](Total) -0.017 0.029 0.102 iso= 0.038
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8743
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.2338 8.7422 8.6815
2.0592 -4.8461 1.6343
1.8962 1.4650 -5.0380
Paramagnetic contribution to J (Hz):
1.3435 -7.3191 -7.3076
-1.5186 4.6826 -0.5600
-1.4238 -0.4151 4.8603
Fermi-contact contribution to J (Hz):
2.4678 0.0000 0.0000
0.0000 2.4678 0.0000
0.0000 0.0000 2.4678
Spin-dipolar contribution to J (Hz):
0.5791 0.6359 0.6265
-0.7814 0.2297 0.4320
-0.8146 0.3946 0.2470
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-1.7142 0.2596 0.4055
0.2596 0.9104 -2.7228
0.4055 -2.7228 0.8038
Total spin-spin coupling tensor J (Hz):
2.9099 2.3186 2.4059
0.0187 3.4444 -1.2165
0.0632 -1.2784 3.3409
Diagonalized JT*J matrix:
J[15,16](DSO) -8.035 -6.492 4.878 iso= -3.217
J[15,16](PSO) 8.127 5.259 -2.499 iso= 3.629
J[15,16](FC) 2.468 2.468 2.468 iso= 2.468
J[15,16](SD) 0.714 -0.175 0.517 iso= 0.352
J[15,16](SD/FC) -2.207 3.582 -1.375 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,16](Total) 1.066 4.641 3.988 iso= 3.232
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6586
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.2166 -0.4858 -0.5752
-1.0253 -0.0759 1.4252
-0.7098 1.1383 -1.1114
Paramagnetic contribution to J (Hz):
2.1843 0.4006 0.5352
0.9516 0.1326 -1.3502
0.6728 -1.0607 1.0877
Fermi-contact contribution to J (Hz):
0.0909 0.0000 0.0000
0.0000 0.0909 0.0000
0.0000 0.0000 0.0909
Spin-dipolar contribution to J (Hz):
-0.0119 0.0566 0.0205
-0.0108 -0.0029 -0.0010
-0.0041 0.0101 -0.0056
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1399 0.0944 0.0209
0.0944 0.0548 0.0362
0.0209 0.0362 0.0851
Total spin-spin coupling tensor J (Hz):
-0.0933 0.0657 0.0014
0.0099 0.1994 0.1103
-0.0202 0.1239 0.1466
Diagonalized JT*J matrix:
J[15,17](DSO) -1.972 -2.358 0.927 iso= -1.135
J[15,17](PSO) 1.897 2.320 -0.812 iso= 1.135
J[15,17](FC) 0.091 0.091 0.091 iso= 0.091
J[15,17](SD) -0.004 -0.013 -0.003 iso= -0.007
J[15,17](SD/FC) 0.041 -0.125 0.084 iso= -0.000
--------------- --------------- --------------- ---------------
J[15,17](Total) 0.053 -0.086 0.286 iso= 0.084
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8473
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.0067 -0.5458 -0.6543
-1.0257 1.6635 1.4110
0.8105 -1.1097 -0.9514
Paramagnetic contribution to J (Hz):
0.9828 0.4240 0.6221
0.8694 -1.5380 -1.3811
-0.8207 1.1554 0.8260
Fermi-contact contribution to J (Hz):
0.1163 0.0000 0.0000
0.0000 0.1163 0.0000
0.0000 0.0000 0.1163
Spin-dipolar contribution to J (Hz):
0.0141 -0.0245 -0.0479
-0.0128 -0.0069 -0.0021
0.0025 -0.0356 0.0070
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1102 0.0132 0.0175
0.0132 0.1360 -0.0337
0.0175 -0.0337 -0.0257
Total spin-spin coupling tensor J (Hz):
-0.0037 -0.1332 -0.0625
-0.1560 0.3709 -0.0058
0.0098 -0.0236 -0.0279
Diagonalized JT*J matrix:
J[15,18](DSO) -1.218 -0.932 1.855 iso= -0.098
J[15,18](PSO) 1.114 0.811 -1.654 iso= 0.090
J[15,18](FC) 0.116 0.116 0.116 iso= 0.116
J[15,18](SD) 0.029 -0.022 0.007 iso= 0.005
J[15,18](SD/FC) -0.055 -0.039 0.094 iso= -0.000
--------------- --------------- --------------- ---------------
J[15,18](Total) -0.014 -0.066 0.419 iso= 0.113
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7502
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.4228 -0.0787 -0.1262
-2.1107 -0.7445 0.3007
-1.2021 0.4175 -1.1458
Paramagnetic contribution to J (Hz):
0.4892 -0.0114 0.1067
2.0261 0.7418 -0.2696
1.1628 -0.3881 1.0987
Fermi-contact contribution to J (Hz):
0.0566 0.0000 0.0000
0.0000 0.0566 0.0000
0.0000 0.0000 0.0566
Spin-dipolar contribution to J (Hz):
-0.0192 -0.0045 0.0068
0.0137 -0.0432 -0.0075
0.0168 -0.0297 -0.0079
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0062 0.0118 -0.0114
0.0118 -0.0184 -0.0042
-0.0114 -0.0042 0.0246
Total spin-spin coupling tensor J (Hz):
0.0976 -0.0827 -0.0241
-0.0591 -0.0078 0.0194
-0.0339 -0.0044 0.0262
Diagonalized JT*J matrix:
J[16,17](DSO) -1.523 -1.515 0.725 iso= -0.771
J[16,17](PSO) 1.472 1.448 -0.591 iso= 0.777
J[16,17](FC) 0.057 0.057 0.057 iso= 0.057
J[16,17](SD) -0.009 -0.024 -0.038 iso= -0.023
J[16,17](SD/FC) 0.011 0.003 -0.014 iso= -0.000
--------------- --------------- --------------- ---------------
J[16,17](Total) 0.007 -0.031 0.139 iso= 0.039
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2784
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.0440 -0.0032 -0.0289
-2.2238 -0.4964 0.0825
1.2931 -0.5543 -1.0561
Paramagnetic contribution to J (Hz):
0.0419 -0.0800 0.0438
2.0942 0.5027 -0.0938
-1.2774 0.5601 0.9610
Fermi-contact contribution to J (Hz):
0.2803 0.0000 0.0000
0.0000 0.2803 0.0000
0.0000 0.0000 0.2803
Spin-dipolar contribution to J (Hz):
-0.0119 -0.0226 -0.0019
-0.0096 0.0289 0.0367
-0.0015 0.0180 0.0425
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0369 0.0111 0.0439
0.0111 -0.0570 -0.0467
0.0439 -0.0467 0.0201
Total spin-spin coupling tensor J (Hz):
0.3912 -0.0947 0.0568
-0.1281 0.2586 -0.0213
0.0581 -0.0229 0.2478
Diagonalized JT*J matrix:
J[16,18](DSO) -1.377 -1.182 1.051 iso= -0.503
J[16,18](PSO) 1.307 1.103 -0.905 iso= 0.502
J[16,18](FC) 0.280 0.280 0.280 iso= 0.280
J[16,18](SD) -0.004 0.058 0.005 iso= 0.020
J[16,18](SD/FC) -0.013 -0.026 0.039 iso= -0.000
--------------- --------------- --------------- ---------------
J[16,18](Total) 0.193 0.233 0.471 iso= 0.299
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7673
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-6.0206 -2.4034 -4.3864
-0.3836 -6.7949 -2.1860
1.5390 6.8494 8.1269
Paramagnetic contribution to J (Hz):
4.9737 2.6353 3.6972
0.7550 6.0572 2.5396
-1.8252 -5.9632 -5.4751
Fermi-contact contribution to J (Hz):
-19.0060 0.0000 0.0000
0.0000 -19.0060 0.0000
0.0000 0.0000 -19.0060
Spin-dipolar contribution to J (Hz):
0.1279 0.4599 -0.4179
0.6079 0.5233 -0.2460
0.1034 0.4307 0.6796
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
1.6708 -3.1323 0.8745
-3.1323 -0.4663 -0.5068
0.8745 -0.5068 -1.2046
Total spin-spin coupling tensor J (Hz):
-18.2542 -2.4405 -0.2325
-2.1530 -19.6867 -0.3991
0.6917 0.8101 -16.8793
Diagonalized JT*J matrix:
J[17,18](DSO) -5.426 8.653 -7.915 iso= -1.563
J[17,18](PSO) 4.057 -5.845 7.345 iso= 1.852
J[17,18](FC) -19.006 -19.006 -19.006 iso= -19.006
J[17,18](SD) -0.278 0.713 0.896 iso= 0.444
J[17,18](SD/FC) 4.101 -1.388 -2.713 iso= -0.000
--------------- --------------- --------------- ---------------
J[17,18](Total) -16.552 -16.874 -21.395 iso= -18.273
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5025
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.6383 2.3085 3.6371
-3.4342 -2.7445 -2.4912
0.6480 0.3164 -0.3515
Paramagnetic contribution to J (Hz):
-1.9258 -2.4385 -3.1872
3.2460 2.3830 2.4466
-0.2193 -0.3859 0.0859
Fermi-contact contribution to J (Hz):
5.7374 0.0000 0.0000
0.0000 5.7374 0.0000
0.0000 0.0000 5.7374
Spin-dipolar contribution to J (Hz):
0.2006 0.0284 0.0753
-0.0563 0.1657 -0.0075
0.0440 0.1727 0.0657
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1721 -0.4227 0.1407
-0.4227 0.0098 -0.3586
0.1407 -0.3586 0.1623
Total spin-spin coupling tensor J (Hz):
6.4785 -0.5242 0.6658
-0.6671 5.5515 -0.4107
0.6134 -0.2554 5.7000
Diagonalized JT*J matrix:
J[17,19](DSO) -2.465 -1.495 3.502 iso= -0.153
J[17,19](PSO) 2.170 1.088 -2.715 iso= 0.181
J[17,19](FC) 5.737 5.737 5.737 iso= 5.737
J[17,19](SD) 0.191 0.050 0.190 iso= 0.144
J[17,19](SD/FC) -0.377 -0.040 0.417 iso= 0.000
--------------- --------------- --------------- ---------------
J[17,19](Total) 5.257 5.341 7.132 iso= 5.910
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6729
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.1826 1.1505 -3.4793
-3.9687 -2.9501 2.2426
-0.6134 -0.0439 -1.5645
Paramagnetic contribution to J (Hz):
-1.5464 -1.3672 3.2161
3.7106 2.6715 -2.1897
0.3398 0.1561 1.2510
Fermi-contact contribution to J (Hz):
2.1590 0.0000 0.0000
0.0000 2.1590 0.0000
0.0000 0.0000 2.1590
Spin-dipolar contribution to J (Hz):
0.0845 0.0887 -0.0309
-0.0881 0.0343 0.0097
-0.0011 -0.1334 -0.0194
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.5659 -0.5446 -0.2097
-0.5446 0.2767 0.1909
-0.2097 0.1909 0.2892
Total spin-spin coupling tensor J (Hz):
2.3138 -0.6727 -0.5039
-0.8909 2.1913 0.2535
-0.4844 0.1697 2.1153
Diagonalized JT*J matrix:
J[18,19](DSO) -2.028 -3.041 2.736 iso= -0.777
J[18,19](PSO) 1.894 2.653 -2.171 iso= 0.792
J[18,19](FC) 2.159 2.159 2.159 iso= 2.159
J[18,19](SD) 0.022 0.047 0.030 iso= 0.033
J[18,19](SD/FC) -0.637 0.130 0.508 iso= -0.000
--------------- --------------- --------------- ---------------
J[18,19](Total) 1.410 1.948 3.263 iso= 2.207
-----------------------------------------------------------------------------
SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz)
-----------------------------------------------------------------------------
8 H 9 H 10 H 11 H 12 H 13 H
8 H 0.000 2.204 5.658 1.082 -0.568 0.167
9 H 2.204 0.000 -18.699 6.252 12.335 -0.281
10 H 5.658 -18.699 0.000 1.459 5.810 -0.108
11 H 1.082 6.252 1.459 0.000 -12.545 2.429
12 H -0.568 12.335 5.810 -12.545 0.000 12.274
13 H 0.167 -0.281 -0.108 2.429 12.274 0.000
14 H 0.000 0.000 0.000 -0.550 -0.626 4.062
15 H 0.000 0.027 0.125 -0.356 -0.116 -2.461
16 H 0.000 0.000 0.000 -0.043 -0.007 -2.231
17 H -1.664 3.696 0.905 1.907 0.005 5.018
18 H -3.257 6.568 3.624 -0.498 -0.270 11.906
19 H 10.204 -3.246 -1.705 0.000 0.077 -0.632
14 H 15 H 16 H 17 H 18 H 19 H
8 H 0.000 0.000 0.000 -1.664 -3.257 10.204
9 H 0.000 0.027 0.000 3.696 6.568 -3.246
10 H 0.000 0.125 0.000 0.905 3.624 -1.705
11 H -0.550 -0.356 -0.043 1.907 -0.498 0.000
12 H -0.626 -0.116 -0.007 0.005 -0.270 0.077
13 H 4.062 -2.461 -2.231 5.018 11.906 -0.632
14 H 0.000 18.452 11.154 -0.130 -0.155 0.038
15 H 18.452 0.000 3.232 0.084 0.113 0.000
16 H 11.154 3.232 0.000 0.039 0.299 0.000
17 H -0.130 0.084 0.039 0.000 -18.273 5.910
18 H -0.155 0.113 0.299 -18.273 0.000 2.207
19 H 0.038 0.000 0.000 5.910 2.207 0.000
NMR spin-spin coupling calculation done in 6.0 sec
Maximum memory used throughout the entire PROP-calculation: 159.4 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 ... 241.750 sec (= 4.029 min)
Startup calculation ... 7.267 sec (= 0.121 min) 3.0 %
SCF iterations ... 74.645 sec (= 1.244 min) 30.9 %
Property integrals ... 7.212 sec (= 0.120 min) 3.0 %
SCF Response ... 145.444 sec (= 2.424 min) 60.2 %
Property calculations ... 7.182 sec (= 0.120 min) 3.0 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 4 minutes 2 seconds 698 msec
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