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*****************
* O R C A *
*****************
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,#########################################, ''#####,
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,##################################################,,,,####,
,###########'''' ''''###############################
,#####'' ,,,,##########,,,, '''####''' '####
,##' ,,,,###########################,,, '##
' ,,###'''' '''############,,,
,,##'' '''############,,,, ,,,,,,###''
,#'' '''#######################'''
' ''''####''''
,#######, #######, ,#######, ##
,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
## ## ####### ## ,######, #####, #
'#, ,#' ## ## '#, ,#' ,# #, #, # #
'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
Program Version 6.1.0 - RELEASE -
(GIT: $679e74b$)
($2025-06-10 18:02:51 +0200$)
With contributions from (in alphabetic order):
[Max-Planck-Institut fuer Kohlenforschung]
Daniel Aravena : Magnetic Suceptibility
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Dmytro Bykov : pre 5.0 version of the SCF Hessian
Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Pauline Colinet : FMM embedding
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Ingolf Harden : AUTO-CI MPn and infrastructure
Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
Axel Koslowski : Symmetry handling
Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
Spencer Leger : CASSCF response
Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
Dimitrios Pantazis : SARC Basis sets
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
Petra Pikulova : Analytic Raman intensities
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Shashank Vittal Rao : ES-AILFT, MagRelax
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
Bernardo de Souza : ESD, SOC TD-DFT
Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
Van Anh Tran : RI-MP2 g-tensors
Willem Van den Heuvel : Paramagnetic NMR
Zikuan Wang : NOTCH, Electric field optimization
Frank Wennmohs : Technical directorship and infrastructure
Hang Xu : AUTO-CI-Response properties
[FACCTs GmbH]
Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
[Other institutions]
V. Asgeirsson : NEB
Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
Martin Brehm : Molecular dynamics
Ronald Cardenas : ETS/NOCV
Martina Colucci : COVALED
Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
Marvin Friede : D4 for Fr, Ra, Ac-Lr
Lars Goerigk : TD-DFT with DH, B97 family of functionals
Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
Waldemar Hujo : DFT-NL
H. Jonsson : NEB
Holger Kruse : gCP
Marcel Mueller : wB97X-3c, vDZP basis set
Hagen Neugebauer : wr2SCAN, Native XTB
Gianluca Regni : ADLD/ADEX
Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Frank Weinhold : gennbo (NPA and NBO analysis)
Simon Mueller : openCOSMO-RS
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
Liviu Ungur et al : ANISO software
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 7.0.0
For citations please refer to: https://libxc.gitlab.io
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Shared memory : Shared parallel matrices
BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED
Core in use : SapphireRapids
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Thu Aug 27 13:50:53 2026
* Host name: algochem-pc1
* Process ID: 59232
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,12}
***********************************
***************************************
The coordinates will be read from file: orca_opt.xyz
***************************************
================================================================================
----- Orbital basis set information -----
Your calculation utilizes the basis: pcJ-3
F. Jensen, Theor. Chem. Acc. 126, 371 (2010).
----- AuxJ basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxC basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxJK basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxX basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
================================================================================
INPUT FILE
================================================================================
NAME = orca_sscc.inp
| 1> ! PBE pcJ-3 autoaux tightscf
| 2>
| 3> *xyzfile 0 1 orca_opt.xyz
| 4>
| 5> %PAL NPROCS 10 END
| 6>
| 7> %eprnmr
| 8> Nuclei = all H {ssall}
| 9> end
| 10>
| 11> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 3.012511 -0.171672 -0.131449
C 1.688621 0.230479 -0.716833
C 0.609380 0.461319 0.353885
C -0.732664 1.002733 -0.196980
C -1.323358 0.039937 -1.209867
C -2.189188 -0.928185 -0.817322
C -2.635488 -1.016902 0.574773
C -2.419721 0.015224 1.427702
C -1.743316 1.271311 0.937787
C 3.644030 -1.336950 -0.355465
H 3.478119 0.562333 0.554228
H 1.817160 1.173546 -1.298741
H 1.350570 -0.542959 -1.438178
H 0.422270 -0.488996 0.898744
H 0.991361 1.183906 1.110072
H -0.514485 1.969341 -0.702134
H -0.978914 0.087761 -2.255323
H -2.562407 -1.669221 -1.542392
H -3.174846 -1.917751 0.907611
H -2.789605 -0.025812 2.464995
H -2.536069 1.968799 0.571716
H -1.240124 1.804346 1.772084
H 3.215760 -2.100987 -1.026606
H 4.610405 -1.571597 0.117696
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.692821 -0.324413 -0.248403
1 C 6.0000 0 12.011 3.191031 0.435542 -1.354618
2 C 6.0000 0 12.011 1.151561 0.871767 0.668746
3 C 6.0000 0 12.011 -1.384534 1.894891 -0.372238
4 C 6.0000 0 12.011 -2.500784 0.075470 -2.286317
5 C 6.0000 0 12.011 -4.136966 -1.754015 -1.544515
6 C 6.0000 0 12.011 -4.980351 -1.921666 1.086164
7 C 6.0000 0 12.011 -4.572610 0.028769 2.697966
8 C 6.0000 0 12.011 -3.294390 2.402430 1.772161
9 C 6.0000 0 12.011 6.886219 -2.526469 -0.671732
10 H 1.0000 0 1.008 6.572692 1.062655 1.047339
11 H 1.0000 0 1.008 3.433935 2.217681 -2.454265
12 H 1.0000 0 1.008 2.552207 -1.026044 -2.717763
13 H 1.0000 0 1.008 0.797975 -0.924069 1.698380
14 H 1.0000 0 1.008 1.873401 2.237258 2.097732
15 H 1.0000 0 1.008 -0.972236 3.721515 -1.326841
16 H 1.0000 0 1.008 -1.849879 0.165844 -4.261943
17 H 1.0000 0 1.008 -4.842247 -3.154371 -2.914698
18 H 1.0000 0 1.008 -5.999589 -3.624024 1.715136
19 H 1.0000 0 1.008 -5.271589 -0.048778 4.658165
20 H 1.0000 0 1.008 -4.792476 3.720491 1.080387
21 H 1.0000 0 1.008 -2.343495 3.409720 3.348753
22 H 1.0000 0 1.008 6.076906 -3.970290 -1.940004
23 H 1.0000 0 1.008 8.712403 -2.969888 0.222413
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.502359672767 0.00000000 0.00000000
C 2 1 0 1.537688290001 112.78989454 0.00000000
C 3 2 1 1.548439041602 114.39839736 174.65920259
C 4 3 2 1.517180152131 110.67459355 59.47885492
C 5 4 3 1.356839479382 120.53675549 91.51289000
C 6 5 4 1.464576008650 120.84163013 3.69166902
C 7 6 5 1.356218034538 120.21180203 13.79838415
C 8 7 6 1.508408095583 120.05363746 1.24453825
C 1 2 3 1.344199476603 125.52897199 117.87801514
H 1 2 3 1.107116569300 115.75038252 299.10413318
H 2 1 3 1.115578128808 109.14726952 120.66783816
H 2 1 3 1.110325820410 109.57074689 237.00789091
H 3 2 1 1.111296576619 109.34136606 297.36548673
H 3 2 1 1.113490114864 109.24003678 53.24674650
H 4 3 2 1.112256115030 107.18309534 300.79941137
H 5 4 3 1.101774501451 118.96159801 276.25353278
H 6 5 4 1.101886237393 120.37212350 184.24893354
H 7 6 5 1.101461350756 119.07702341 191.87981005
H 8 7 6 1.102032165865 120.67855085 177.40925891
H 9 8 7 1.117566466119 107.93936153 90.12920680
H 9 8 7 1.110576419837 111.03027994 205.35494166
H 10 1 2 1.103448219062 121.28291820 0.93015831
H 10 1 2 1.101281611194 121.69270733 180.73873241
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.839048336177 0.00000000 0.00000000
C 2 1 0 2.905809747439 112.78989454 0.00000000
C 3 2 1 2.926125723699 114.39839736 174.65920259
C 4 3 2 2.867054983349 110.67459355 59.47885492
C 5 4 3 2.564055023724 120.53675549 91.51289000
C 6 5 4 2.767647558661 120.84163013 3.69166902
C 7 6 5 2.562880663162 120.21180203 13.79838415
C 8 7 6 2.850478198841 120.05363746 1.24453825
C 1 2 3 2.540168880141 125.52897199 117.87801514
H 1 2 3 2.092147114303 115.75038252 299.10413318
H 2 1 3 2.108137144439 109.14726952 120.66783816
H 2 1 3 2.098211719997 109.57074689 237.00789091
H 3 2 1 2.100046183375 109.34136606 297.36548673
H 3 2 1 2.104191369921 109.24003678 53.24674650
H 4 3 2 2.101859448185 107.18309534 300.79941137
H 5 4 3 2.082052069080 118.96159801 276.25353278
H 6 5 4 2.082263219410 120.37212350 184.24893354
H 7 6 5 2.081460300028 119.07702341 191.87981005
H 8 7 6 2.082538984257 120.67855085 177.40925891
H 9 8 7 2.111894557419 107.93936153 90.12920680
H 9 8 7 2.098685284283 111.03027994 205.35494166
H 10 1 2 2.085214936989 121.28291820 0.93015831
H 10 1 2 2.081120641481 121.69270733 180.73873241
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1}
Group 2 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
---------------------------------
AUXILIARY/C BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
----------------------------------
AUXILIARY/JK BASIS SET INFORMATION
----------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
---------------------------------
AUXILIARY/X BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 24
Number of basis functions ... 1452
Number of shells ... 460
Maximum angular momentum ... 4
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 7362
# of shells in Aux-J ... 1706
Maximum angular momentum in Aux-J ... 5
Auxiliary J/K fitting basis ... AVAILABLE
# of basis functions in Aux-JK ... 7362
# of shells in Aux-JK ... 1706
Maximum angular momentum in Aux-JK ... 5
Auxiliary Correlation fitting basis ... AVAILABLE
# of basis functions in Aux-C ... 7362
# of shells in Aux-C ... 1706
Maximum angular momentum in Aux-C ... 5
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 460
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 106030
Shell pairs after pre-screening ... 69301
Total number of primitive shell pairs ... 199111
Primitive shell pairs kept ... 101861
la=0 lb=0: 10457 shell pairs
la=1 lb=0: 16727 shell pairs
la=1 lb=1: 6828 shell pairs
la=2 lb=0: 10149 shell pairs
la=2 lb=1: 8205 shell pairs
la=2 lb=2: 2476 shell pairs
la=3 lb=0: 4744 shell pairs
la=3 lb=1: 3831 shell pairs
la=3 lb=2: 2252 shell pairs
la=3 lb=3: 560 shell pairs
la=4 lb=0: 1192 shell pairs
la=4 lb=1: 963 shell pairs
la=4 lb=2: 593 shell pairs
la=4 lb=3: 284 shell pairs
la=4 lb=4: 40 shell pairs
Checking whether 4 symmetric matrices of dimension 1452 fit in memory
:Max Core in MB = 4096.00
MB in use = 91.07
MB left = 4004.93
MB needed = 32.19
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.8 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.8 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.9 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 492.951883664762 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.260e-06
Time for diagonalization ... 0.155 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.110 sec
Total time needed ... 0.276 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 ... 109690
Total number of batches ... 1724
Average number of points per batch ... 63
Average number of grid points per atom ... 4570
Grids setup in 0.5 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 7.2 seconds
Maximum memory used throughout the entire STARTUP-calculation: 193.3 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 7362
General Settings:
Integral files IntName .... orca_sscc
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 74
Basis Dimension Dim .... 1452
Nuclear Repulsion ENuc .... 492.9518836648 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 ( 0.4 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 = 74.000325669
EX = -55.179144878
EC = -2.410380685
EX+EC = -57.589525563
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 ( 1.2 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
Finished Guess after 2.1 sec
Maximum memory used throughout the entire GUESS-calculation: 164.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -388.8082230945638571 0.00e+00 7.29e-04 2.91e-02 1.46e-01 0.700 5.6
2 -388.9369063926922649 -1.29e-01 5.51e-04 1.74e-02 7.07e-02 0.700 5.7
***Turning on AO-DIIS***
3 -388.9820147964086914 -4.51e-02 2.46e-04 7.36e-03 2.26e-02 0.700 7.1
4 -389.0083469041210833 -2.63e-02 4.61e-04 1.21e-02 1.00e-02 0.000 6.7
5 -389.0681873620998772 -5.98e-02 1.04e-04 2.56e-03 6.70e-03 0.000 7.0
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -389.0688535721694166 -6.66e-04 4.34e-05 1.07e-03 1.63e-03 7.0
*** Restarting incremental Fock matrix formation ***
7 -389.0689049874028456 -5.14e-05 5.83e-05 1.60e-03 2.49e-04 7.1
8 -389.0689058159861702 -8.29e-07 1.89e-05 5.15e-04 5.06e-04 5.7
9 -389.0689094822659513 -3.67e-06 2.04e-05 5.09e-04 2.93e-04 5.6
10 -389.0689097840893851 -3.02e-07 3.67e-06 1.75e-04 1.03e-04 5.6
11 -389.0689117481976496 -1.96e-06 5.79e-06 1.49e-04 5.40e-05 5.8
12 -389.0689116253949464 1.23e-07 1.55e-06 4.40e-05 7.86e-05 5.4
13 -389.0689113659468035 2.59e-07 2.59e-06 6.30e-05 5.38e-05 5.1
14 -389.0689115824858959 -2.17e-07 1.25e-06 2.90e-05 3.87e-05 5.2
15 -389.0689116586166278 -7.61e-08 1.30e-06 3.59e-05 4.24e-06 4.7
16 -389.0689119715499942 -3.13e-07 8.33e-07 2.79e-05 4.52e-06 5.1
17 -389.0689118644159521 1.07e-07 1.60e-06 5.77e-05 3.54e-06 5.9
18 -389.0689119867086561 -1.22e-07 5.23e-07 1.92e-05 8.21e-06 5.7
19 -389.0689120002360255 -1.35e-08 1.68e-06 6.90e-05 1.10e-06 5.7
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 19 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.06891207959728 Eh -10587.10334 eV
Components:
Nuclear Repulsion : 492.95188366476174 Eh 13413.90270 eV
Electronic Energy : -882.02079574435902 Eh -24001.00604 eV
One Electron Energy: -1500.82441640077764 Eh -40839.50861 eV
Two Electron Energy: 618.80362065641862 Eh 16838.50257 eV
Virial components:
Potential Energy : -775.87621824829966 Eh -21112.66525 eV
Kinetic Energy : 386.80730616870244 Eh 10525.56191 eV
Virial Ratio : 2.00584685416958
DFT components:
N(Alpha) : 37.000054767849 electrons
N(Beta) : 37.000054767849 electrons
N(Total) : 74.000109535699 electrons
E(X) : -56.443795774648 Eh
E(C) : -2.406366872326 Eh
E(XC) : -58.850162646974 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.3527e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 6.9014e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.6814e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.6261e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.1006e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.6883e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.900176 -269.3975
1 2.0000 -9.893189 -269.2074
2 2.0000 -9.891380 -269.1581
3 2.0000 -9.890937 -269.1461
4 2.0000 -9.889710 -269.1127
5 2.0000 -9.889549 -269.1083
6 2.0000 -9.888563 -269.0815
7 2.0000 -9.887476 -269.0519
8 2.0000 -9.887040 -269.0400
9 2.0000 -9.878984 -268.8208
10 2.0000 -0.771179 -20.9848
11 2.0000 -0.726389 -19.7661
12 2.0000 -0.687273 -18.7016
13 2.0000 -0.671164 -18.2633
14 2.0000 -0.638633 -17.3781
15 2.0000 -0.572714 -15.5843
16 2.0000 -0.539870 -14.6906
17 2.0000 -0.520795 -14.1716
18 2.0000 -0.493191 -13.4204
19 2.0000 -0.458696 -12.4818
20 2.0000 -0.426377 -11.6023
21 2.0000 -0.419968 -11.4279
22 2.0000 -0.401912 -10.9366
23 2.0000 -0.391666 -10.6578
24 2.0000 -0.374699 -10.1961
25 2.0000 -0.368139 -10.0176
26 2.0000 -0.362456 -9.8629
27 2.0000 -0.343037 -9.3345
28 2.0000 -0.330225 -8.9859
29 2.0000 -0.320394 -8.7184
30 2.0000 -0.299873 -8.1600
31 2.0000 -0.292428 -7.9574
32 2.0000 -0.282913 -7.6985
33 2.0000 -0.275571 -7.4987
34 2.0000 -0.273370 -7.4388
35 2.0000 -0.228516 -6.2182
36 2.0000 -0.191124 -5.2007
37 0.0000 -0.069257 -1.8846
38 0.0000 -0.030910 -0.8411
39 0.0000 -0.014010 -0.3812
40 0.0000 0.000646 0.0176
41 0.0000 0.002771 0.0754
42 0.0000 0.004697 0.1278
43 0.0000 0.017362 0.4724
44 0.0000 0.023465 0.6385
45 0.0000 0.027302 0.7429
46 0.0000 0.033486 0.9112
47 0.0000 0.035027 0.9531
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.101843
1 C : -0.198661
2 C : -0.231737
3 C : 0.090877
4 C : -0.224256
5 C : -0.088958
6 C : -0.120635
7 C : -0.114278
8 C : -0.243265
9 C : -0.222712
10 H : 0.077184
11 H : 0.101904
12 H : 0.099923
13 H : 0.161614
14 H : 0.083812
15 H : 0.160494
16 H : 0.089895
17 H : 0.095247
18 H : 0.099519
19 H : 0.100431
20 H : 0.092465
21 H : 0.099365
22 H : 0.090963
23 H : 0.102652
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.193201 s : 3.193201
pz : 0.941912 p : 2.797841
px : 0.920631
py : 0.935298
dz2 : 0.008634 d : 0.102439
dxz : 0.015767
dyz : 0.024412
dx2y2 : 0.025401
dxy : 0.028225
f0 : 0.000713 f : 0.007887
f+1 : 0.000967
f-1 : 0.000637
f+2 : 0.001144
f-2 : 0.001419
f+3 : 0.001150
f-3 : 0.001857
g0 : 0.000037 g : 0.000474
g+1 : 0.000024
g-1 : 0.000033
g+2 : 0.000032
g-2 : 0.000047
g+3 : 0.000092
g-3 : 0.000038
g+4 : 0.000084
g-4 : 0.000087
1 C s : 3.266266 s : 3.266266
pz : 0.931591 p : 2.813414
px : 0.860032
py : 1.021791
dz2 : 0.013127 d : 0.111615
dxz : 0.021430
dyz : 0.031161
dx2y2 : 0.026358
dxy : 0.019539
f0 : 0.000772 f : 0.006917
f+1 : 0.001401
f-1 : 0.000416
f+2 : 0.001292
f-2 : 0.001236
f+3 : 0.000891
f-3 : 0.000909
g0 : 0.000028 g : 0.000448
g+1 : 0.000039
g-1 : 0.000018
g+2 : 0.000087
g-2 : 0.000043
g+3 : 0.000088
g-3 : 0.000094
g+4 : 0.000026
g-4 : 0.000024
2 C s : 3.269464 s : 3.269464
pz : 0.925811 p : 2.829523
px : 0.862896
py : 1.040816
dz2 : 0.013005 d : 0.125110
dxz : 0.022383
dyz : 0.042180
dx2y2 : 0.027108
dxy : 0.020434
f0 : 0.000803 f : 0.007204
f+1 : 0.001401
f-1 : 0.000457
f+2 : 0.001223
f-2 : 0.001371
f+3 : 0.001089
f-3 : 0.000860
g0 : 0.000028 g : 0.000435
g+1 : 0.000040
g-1 : 0.000021
g+2 : 0.000070
g-2 : 0.000053
g+3 : 0.000085
g-3 : 0.000085
g+4 : 0.000026
g-4 : 0.000027
3 C s : 3.079165 s : 3.079165
pz : 0.862663 p : 2.656193
px : 0.864292
py : 0.929239
dz2 : 0.026131 d : 0.164148
dxz : 0.034642
dyz : 0.035327
dx2y2 : 0.039285
dxy : 0.028762
f0 : 0.001356 f : 0.009158
f+1 : 0.001482
f-1 : 0.000931
f+2 : 0.001626
f-2 : 0.001430
f+3 : 0.001176
f-3 : 0.001158
g0 : 0.000026 g : 0.000458
g+1 : 0.000046
g-1 : 0.000036
g+2 : 0.000062
g-2 : 0.000058
g+3 : 0.000080
g-3 : 0.000091
g+4 : 0.000029
g-4 : 0.000030
4 C s : 3.246503 s : 3.246503
pz : 0.996887 p : 2.867059
px : 0.960863
py : 0.909309
dz2 : 0.025194 d : 0.102350
dxz : 0.020615
dyz : 0.015846
dx2y2 : 0.023414
dxy : 0.017280
f0 : 0.001000 f : 0.007880
f+1 : 0.000973
f-1 : 0.001373
f+2 : 0.000975
f-2 : 0.001241
f+3 : 0.001107
f-3 : 0.001211
g0 : 0.000065 g : 0.000464
g+1 : 0.000074
g-1 : 0.000048
g+2 : 0.000027
g-2 : 0.000065
g+3 : 0.000054
g-3 : 0.000046
g+4 : 0.000031
g-4 : 0.000055
5 C s : 3.164483 s : 3.164483
pz : 0.920425 p : 2.817178
px : 0.956734
py : 0.940019
dz2 : 0.017783 d : 0.098662
dxz : 0.022737
dyz : 0.031877
dx2y2 : 0.015015
dxy : 0.011249
f0 : 0.001347 f : 0.008143
f+1 : 0.001254
f-1 : 0.001564
f+2 : 0.000582
f-2 : 0.001343
f+3 : 0.000974
f-3 : 0.001079
g0 : 0.000090 g : 0.000492
g+1 : 0.000073
g-1 : 0.000058
g+2 : 0.000033
g-2 : 0.000069
g+3 : 0.000058
g-3 : 0.000033
g+4 : 0.000028
g-4 : 0.000050
6 C s : 3.174056 s : 3.174056
pz : 0.898635 p : 2.839932
px : 0.987563
py : 0.953735
dz2 : 0.026875 d : 0.098001
dxz : 0.019107
dyz : 0.028964
dx2y2 : 0.008659
dxy : 0.014396
f0 : 0.001356 f : 0.008154
f+1 : 0.000970
f-1 : 0.002139
f+2 : 0.000845
f-2 : 0.001307
f+3 : 0.000995
f-3 : 0.000542
g0 : 0.000078 g : 0.000493
g+1 : 0.000055
g-1 : 0.000096
g+2 : 0.000063
g-2 : 0.000045
g+3 : 0.000069
g-3 : 0.000049
g+4 : 0.000018
g-4 : 0.000021
7 C s : 3.189615 s : 3.189615
pz : 0.972093 p : 2.811583
px : 0.943493
py : 0.895997
dz2 : 0.026886 d : 0.104763
dxz : 0.013521
dyz : 0.023242
dx2y2 : 0.020128
dxy : 0.020986
f0 : 0.001042 f : 0.007848
f+1 : 0.000790
f-1 : 0.001622
f+2 : 0.000827
f-2 : 0.001403
f+3 : 0.001019
f-3 : 0.001145
g0 : 0.000059 g : 0.000468
g+1 : 0.000053
g-1 : 0.000073
g+2 : 0.000056
g-2 : 0.000043
g+3 : 0.000070
g-3 : 0.000058
g+4 : 0.000032
g-4 : 0.000025
8 C s : 3.291548 s : 3.291548
pz : 0.923754 p : 2.832741
px : 0.957220
py : 0.951767
dz2 : 0.015563 d : 0.111589
dxz : 0.023593
dyz : 0.027130
dx2y2 : 0.013854
dxy : 0.031450
f0 : 0.000812 f : 0.006941
f+1 : 0.001073
f-1 : 0.001073
f+2 : 0.000749
f-2 : 0.001367
f+3 : 0.000691
f-3 : 0.001175
g0 : 0.000027 g : 0.000445
g+1 : 0.000054
g-1 : 0.000025
g+2 : 0.000036
g-2 : 0.000089
g+3 : 0.000073
g-3 : 0.000065
g+4 : 0.000048
g-4 : 0.000028
9 C s : 3.230020 s : 3.230020
pz : 0.992048 p : 2.926433
px : 0.985897
py : 0.948488
dz2 : 0.003794 d : 0.060398
dxz : 0.007949
dyz : 0.016624
dx2y2 : 0.017846
dxy : 0.014185
f0 : 0.000728 f : 0.005422
f+1 : 0.000258
f-1 : 0.000568
f+2 : 0.000826
f-2 : 0.001052
f+3 : 0.000672
f-3 : 0.001318
g0 : 0.000029 g : 0.000440
g+1 : 0.000027
g-1 : 0.000031
g+2 : 0.000022
g-2 : 0.000042
g+3 : 0.000097
g-3 : 0.000028
g+4 : 0.000079
g-4 : 0.000085
10 H s : 0.875132 s : 0.875132
pz : 0.015942 p : 0.043942
px : 0.013739
py : 0.014261
dz2 : 0.000978 d : 0.003714
dxz : 0.000613
dyz : 0.000583
dx2y2 : 0.000921
dxy : 0.000620
f0 : 0.000002 f : 0.000028
f+1 : 0.000002
f-1 : 0.000008
f+2 : 0.000006
f-2 : 0.000002
f+3 : 0.000003
f-3 : 0.000004
11 H s : 0.851442 s : 0.851442
pz : 0.013729 p : 0.042465
px : 0.015144
py : 0.013593
dz2 : 0.000944 d : 0.004151
dxz : 0.000663
dyz : 0.000630
dx2y2 : 0.000716
dxy : 0.001198
f0 : 0.000001 f : 0.000037
f+1 : 0.000001
f-1 : 0.000012
f+2 : 0.000003
f-2 : 0.000008
f+3 : 0.000007
f-3 : 0.000005
12 H s : 0.853692 s : 0.853692
pz : 0.012186 p : 0.042009
px : 0.016692
py : 0.013131
dz2 : 0.001190 d : 0.004338
dxz : 0.000880
dyz : 0.000438
dx2y2 : 0.001044
dxy : 0.000786
f0 : 0.000004 f : 0.000037
f+1 : 0.000003
f-1 : 0.000009
f+2 : 0.000007
f-2 : 0.000006
f+3 : 0.000004
f-3 : 0.000005
13 H s : 0.790573 s : 0.790573
pz : 0.013131 p : 0.043765
px : 0.016985
py : 0.013649
dz2 : 0.000877 d : 0.004015
dxz : 0.000627
dyz : 0.000558
dx2y2 : 0.000721
dxy : 0.001232
f0 : 0.000000 f : 0.000034
f+1 : 0.000001
f-1 : 0.000012
f+2 : 0.000002
f-2 : 0.000007
f+3 : 0.000007
f-3 : 0.000004
14 H s : 0.869104 s : 0.869104
pz : 0.012575 p : 0.042833
px : 0.015150
py : 0.015109
dz2 : 0.001192 d : 0.004213
dxz : 0.000892
dyz : 0.000428
dx2y2 : 0.000993
dxy : 0.000708
f0 : 0.000005 f : 0.000038
f+1 : 0.000004
f-1 : 0.000008
f+2 : 0.000008
f-2 : 0.000005
f+3 : 0.000004
f-3 : 0.000004
15 H s : 0.791891 s : 0.791891
pz : 0.014447 p : 0.043381
px : 0.015222
py : 0.013711
dz2 : 0.000796 d : 0.004198
dxz : 0.000621
dyz : 0.000797
dx2y2 : 0.000698
dxy : 0.001286
f0 : 0.000001 f : 0.000036
f+1 : 0.000001
f-1 : 0.000011
f+2 : 0.000003
f-2 : 0.000007
f+3 : 0.000008
f-3 : 0.000005
16 H s : 0.862677 s : 0.862677
pz : 0.014090 p : 0.043687
px : 0.016043
py : 0.013554
dz2 : 0.000852 d : 0.003712
dxz : 0.001111
dyz : 0.001308
dx2y2 : 0.000258
dxy : 0.000183
f0 : 0.000007 f : 0.000029
f+1 : 0.000005
f-1 : 0.000010
f+2 : 0.000004
f-2 : 0.000003
f+3 : 0.000000
f-3 : 0.000000
17 H s : 0.857482 s : 0.857482
pz : 0.013168 p : 0.043526
px : 0.016031
py : 0.014327
dz2 : 0.001151 d : 0.003717
dxz : 0.000582
dyz : 0.000515
dx2y2 : 0.000808
dxy : 0.000662
f0 : 0.000003 f : 0.000027
f+1 : 0.000002
f-1 : 0.000005
f+2 : 0.000006
f-2 : 0.000003
f+3 : 0.000002
f-3 : 0.000006
18 H s : 0.853704 s : 0.853704
pz : 0.011441 p : 0.043035
px : 0.018507
py : 0.013087
dz2 : 0.000478 d : 0.003715
dxz : 0.000445
dyz : 0.000859
dx2y2 : 0.001132
dxy : 0.000800
f0 : 0.000001 f : 0.000027
f+1 : 0.000002
f-1 : 0.000004
f+2 : 0.000003
f-2 : 0.000003
f+3 : 0.000001
f-3 : 0.000013
19 H s : 0.852604 s : 0.852604
pz : 0.013643 p : 0.043245
px : 0.017410
py : 0.012193
dz2 : 0.000903 d : 0.003692
dxz : 0.001097
dyz : 0.001319
dx2y2 : 0.000126
dxy : 0.000245
f0 : 0.000008 f : 0.000028
f+1 : 0.000006
f-1 : 0.000008
f+2 : 0.000003
f-2 : 0.000003
f+3 : 0.000000
f-3 : 0.000000
20 H s : 0.857206 s : 0.857206
pz : 0.013856 p : 0.045918
px : 0.014359
py : 0.017704
dz2 : 0.000593 d : 0.004372
dxz : 0.000972
dyz : 0.000665
dx2y2 : 0.001531
dxy : 0.000611
f0 : 0.000002 f : 0.000038
f+1 : 0.000006
f-1 : 0.000003
f+2 : 0.000006
f-2 : 0.000006
f+3 : 0.000008
f-3 : 0.000007
21 H s : 0.854767 s : 0.854767
pz : 0.011919 p : 0.041584
px : 0.014532
py : 0.015133
dz2 : 0.001297 d : 0.004246
dxz : 0.000873
dyz : 0.000666
dx2y2 : 0.000758
dxy : 0.000653
f0 : 0.000007 f : 0.000038
f+1 : 0.000006
f-1 : 0.000005
f+2 : 0.000010
f-2 : 0.000005
f+3 : 0.000003
f-3 : 0.000002
22 H s : 0.860777 s : 0.860777
pz : 0.017362 p : 0.044469
px : 0.014270
py : 0.012837
dz2 : 0.000976 d : 0.003763
dxz : 0.000613
dyz : 0.000627
dx2y2 : 0.000849
dxy : 0.000697
f0 : 0.000002 f : 0.000029
f+1 : 0.000002
f-1 : 0.000009
f+2 : 0.000005
f-2 : 0.000003
f+3 : 0.000002
f-3 : 0.000004
23 H s : 0.849511 s : 0.849511
pz : 0.016385 p : 0.044035
px : 0.015077
py : 0.012573
dz2 : 0.000613 d : 0.003774
dxz : 0.000947
dyz : 0.000379
dx2y2 : 0.000765
dxy : 0.001070
f0 : 0.000000 f : 0.000028
f+1 : 0.000010
f-1 : 0.000001
f+2 : 0.000003
f-2 : 0.000005
f+3 : 0.000005
f-3 : 0.000004
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : 0.073469
1 C : 0.119682
2 C : 0.149888
3 C : -0.030098
4 C : 0.120447
5 C : 0.079417
6 C : 0.072152
7 C : 0.116575
8 C : 0.140500
9 C : 0.244968
10 H : -0.088775
11 H : -0.062787
12 H : -0.066097
13 H : -0.053887
14 H : -0.063147
15 H : -0.057212
16 H : -0.087676
17 H : -0.087869
18 H : -0.089415
19 H : -0.092818
20 H : -0.053765
21 H : -0.061638
22 H : -0.109776
23 H : -0.112138
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.616051 s : 2.616051
pz : 0.834715 p : 2.720994
px : 0.909522
py : 0.976757
dz2 : 0.046489 d : 0.539467
dxz : 0.087647
dyz : 0.114899
dx2y2 : 0.143958
dxy : 0.146474
f0 : 0.004034 f : 0.047568
f+1 : 0.006718
f-1 : 0.003106
f+2 : 0.006697
f-2 : 0.006096
f+3 : 0.007995
f-3 : 0.012922
g0 : 0.000270 g : 0.002451
g+1 : 0.000193
g-1 : 0.000200
g+2 : 0.000265
g-2 : 0.000155
g+3 : 0.000400
g-3 : 0.000167
g+4 : 0.000452
g-4 : 0.000349
1 C s : 2.541442 s : 2.541442
pz : 0.902255 p : 2.734254
px : 0.902964
py : 0.929035
dz2 : 0.068877 d : 0.550283
dxz : 0.132979
dyz : 0.137657
dx2y2 : 0.118859
dxy : 0.091911
f0 : 0.007240 f : 0.052909
f+1 : 0.010015
f-1 : 0.004001
f+2 : 0.008052
f-2 : 0.008222
f+3 : 0.007495
f-3 : 0.007884
g0 : 0.000147 g : 0.001431
g+1 : 0.000230
g-1 : 0.000042
g+2 : 0.000163
g-2 : 0.000168
g+3 : 0.000167
g-3 : 0.000188
g+4 : 0.000193
g-4 : 0.000133
2 C s : 2.538740 s : 2.538740
pz : 0.896443 p : 2.708407
px : 0.880885
py : 0.931079
dz2 : 0.068771 d : 0.550273
dxz : 0.131562
dyz : 0.137864
dx2y2 : 0.115750
dxy : 0.096326
f0 : 0.006879 f : 0.051323
f+1 : 0.009426
f-1 : 0.004138
f+2 : 0.007508
f-2 : 0.008556
f+3 : 0.007874
f-3 : 0.006941
g0 : 0.000139 g : 0.001370
g+1 : 0.000222
g-1 : 0.000046
g+2 : 0.000138
g-2 : 0.000182
g+3 : 0.000180
g-3 : 0.000161
g+4 : 0.000183
g-4 : 0.000119
3 C s : 2.541033 s : 2.541033
pz : 0.906679 p : 2.727813
px : 0.898574
py : 0.922560
dz2 : 0.119053 d : 0.691700
dxz : 0.158187
dyz : 0.149719
dx2y2 : 0.143541
dxy : 0.121199
f0 : 0.010552 f : 0.067567
f+1 : 0.010767
f-1 : 0.007568
f+2 : 0.010728
f-2 : 0.009931
f+3 : 0.008904
f-3 : 0.009117
g0 : 0.000156 g : 0.001985
g+1 : 0.000268
g-1 : 0.000228
g+2 : 0.000206
g-2 : 0.000241
g+3 : 0.000236
g-3 : 0.000298
g+4 : 0.000218
g-4 : 0.000135
4 C s : 2.600463 s : 2.600463
pz : 0.942984 p : 2.713910
px : 0.874434
py : 0.896492
dz2 : 0.124778 d : 0.514327
dxz : 0.097620
dyz : 0.100377
dx2y2 : 0.103653
dxy : 0.087898
f0 : 0.006225 f : 0.048443
f+1 : 0.006700
f-1 : 0.009493
f+2 : 0.006765
f-2 : 0.008458
f+3 : 0.005676
f-3 : 0.005127
g0 : 0.000197 g : 0.002409
g+1 : 0.000198
g-1 : 0.000193
g+2 : 0.000152
g-2 : 0.000370
g+3 : 0.000356
g-3 : 0.000289
g+4 : 0.000240
g-4 : 0.000414
5 C s : 2.602723 s : 2.602723
pz : 0.947946 p : 2.744590
px : 0.877222
py : 0.919422
dz2 : 0.116145 d : 0.520805
dxz : 0.120522
dyz : 0.152980
dx2y2 : 0.062931
dxy : 0.068227
f0 : 0.009402 f : 0.049958
f+1 : 0.008710
f-1 : 0.011129
f+2 : 0.003395
f-2 : 0.007770
f+3 : 0.005233
f-3 : 0.004318
g0 : 0.000433 g : 0.002506
g+1 : 0.000268
g-1 : 0.000223
g+2 : 0.000121
g-2 : 0.000431
g+3 : 0.000302
g-3 : 0.000116
g+4 : 0.000248
g-4 : 0.000365
6 C s : 2.603617 s : 2.603617
pz : 0.962849 p : 2.752193
px : 0.828836
py : 0.960509
dz2 : 0.161482 d : 0.519586
dxz : 0.098767
dyz : 0.144560
dx2y2 : 0.046696
dxy : 0.068081
f0 : 0.008805 f : 0.049947
f+1 : 0.005401
f-1 : 0.015513
f+2 : 0.006666
f-2 : 0.007246
f+3 : 0.004514
f-3 : 0.001802
g0 : 0.000310 g : 0.002505
g+1 : 0.000250
g-1 : 0.000523
g+2 : 0.000344
g-2 : 0.000229
g+3 : 0.000335
g-3 : 0.000145
g+4 : 0.000195
g-4 : 0.000174
7 C s : 2.606088 s : 2.606088
pz : 0.962768 p : 2.710949
px : 0.805880
py : 0.942302
dz2 : 0.132452 d : 0.515629
dxz : 0.059286
dyz : 0.120531
dx2y2 : 0.098318
dxy : 0.105043
f0 : 0.005892 f : 0.048348
f+1 : 0.003180
f-1 : 0.012516
f+2 : 0.007332
f-2 : 0.008498
f+3 : 0.005231
f-3 : 0.005700
g0 : 0.000170 g : 0.002411
g+1 : 0.000164
g-1 : 0.000358
g+2 : 0.000298
g-2 : 0.000224
g+3 : 0.000385
g-3 : 0.000223
g+4 : 0.000355
g-4 : 0.000235
8 C s : 2.538029 s : 2.538029
pz : 0.902505 p : 2.726343
px : 0.911824
py : 0.912014
dz2 : 0.090258 d : 0.540680
dxz : 0.113572
dyz : 0.120109
dx2y2 : 0.079160
dxy : 0.137581
f0 : 0.006922 f : 0.052985
f+1 : 0.007224
f-1 : 0.008635
f+2 : 0.006025
f-2 : 0.008955
f+3 : 0.006434
f-3 : 0.008791
g0 : 0.000147 g : 0.001463
g+1 : 0.000197
g-1 : 0.000085
g+2 : 0.000136
g-2 : 0.000228
g+3 : 0.000168
g-3 : 0.000163
g+4 : 0.000229
g-4 : 0.000110
9 C s : 2.625587 s : 2.625587
pz : 0.860609 p : 2.760663
px : 0.932915
py : 0.967139
dz2 : 0.024027 d : 0.336040
dxz : 0.035092
dyz : 0.085238
dx2y2 : 0.101119
dxy : 0.090564
f0 : 0.003875 f : 0.030983
f+1 : 0.002238
f-1 : 0.002401
f+2 : 0.004131
f-2 : 0.003991
f+3 : 0.004894
f-3 : 0.009454
g0 : 0.000188 g : 0.001760
g+1 : 0.000126
g-1 : 0.000172
g+2 : 0.000184
g-2 : 0.000124
g+3 : 0.000297
g-3 : 0.000084
g+4 : 0.000357
g-4 : 0.000228
10 H s : 0.797830 s : 0.797830
pz : 0.083816 p : 0.230386
px : 0.064528
py : 0.082042
dz2 : 0.012913 d : 0.058957
dxz : 0.010270
dyz : 0.012306
dx2y2 : 0.013308
dxy : 0.010160
f0 : 0.000139 f : 0.001602
f+1 : 0.000136
f-1 : 0.000338
f+2 : 0.000345
f-2 : 0.000269
f+3 : 0.000154
f-3 : 0.000221
11 H s : 0.766507 s : 0.766507
pz : 0.074879 p : 0.232659
px : 0.058660
py : 0.099120
dz2 : 0.012176 d : 0.061989
dxz : 0.007579
dyz : 0.015455
dx2y2 : 0.011273
dxy : 0.015505
f0 : 0.000087 f : 0.001632
f+1 : 0.000032
f-1 : 0.000484
f+2 : 0.000254
f-2 : 0.000322
f+3 : 0.000264
f-3 : 0.000188
12 H s : 0.767310 s : 0.767310
pz : 0.081990 p : 0.234579
px : 0.065220
py : 0.087369
dz2 : 0.015713 d : 0.062545
dxz : 0.011320
dyz : 0.012774
dx2y2 : 0.012404
dxy : 0.010334
f0 : 0.000160 f : 0.001663
f+1 : 0.000131
f-1 : 0.000439
f+2 : 0.000317
f-2 : 0.000305
f+3 : 0.000133
f-3 : 0.000177
13 H s : 0.759480 s : 0.759480
pz : 0.072528 p : 0.230629
px : 0.058125
py : 0.099976
dz2 : 0.011084 d : 0.062124
dxz : 0.006893
dyz : 0.016425
dx2y2 : 0.012070
dxy : 0.015653
f0 : 0.000088 f : 0.001655
f+1 : 0.000037
f-1 : 0.000461
f+2 : 0.000272
f-2 : 0.000303
f+3 : 0.000283
f-3 : 0.000212
14 H s : 0.768539 s : 0.768539
pz : 0.085625 p : 0.230720
px : 0.061749
py : 0.083347
dz2 : 0.016676 d : 0.062241
dxz : 0.012360
dyz : 0.012270
dx2y2 : 0.011589
dxy : 0.009344
f0 : 0.000196 f : 0.001647
f+1 : 0.000164
f-1 : 0.000404
f+2 : 0.000332
f-2 : 0.000280
f+3 : 0.000128
f-3 : 0.000144
15 H s : 0.762494 s : 0.762494
pz : 0.069626 p : 0.229118
px : 0.059534
py : 0.099958
dz2 : 0.010612 d : 0.063899
dxz : 0.006875
dyz : 0.016516
dx2y2 : 0.012807
dxy : 0.017089
f0 : 0.000093 f : 0.001701
f+1 : 0.000041
f-1 : 0.000436
f+2 : 0.000269
f-2 : 0.000292
f+3 : 0.000325
f-3 : 0.000246
16 H s : 0.795187 s : 0.795187
pz : 0.107273 p : 0.231644
px : 0.066202
py : 0.058169
dz2 : 0.018388 d : 0.059205
dxz : 0.017328
dyz : 0.018857
dx2y2 : 0.002414
dxy : 0.002218
f0 : 0.000499 f : 0.001640
f+1 : 0.000385
f-1 : 0.000466
f+2 : 0.000143
f-2 : 0.000133
f+3 : 0.000008
f-3 : 0.000006
17 H s : 0.798601 s : 0.798601
pz : 0.078412 p : 0.228788
px : 0.067194
py : 0.083181
dz2 : 0.016301 d : 0.058851
dxz : 0.009165
dyz : 0.012237
dx2y2 : 0.010692
dxy : 0.010458
f0 : 0.000216 f : 0.001629
f+1 : 0.000124
f-1 : 0.000395
f+2 : 0.000305
f-2 : 0.000279
f+3 : 0.000126
f-3 : 0.000185
18 H s : 0.799349 s : 0.799349
pz : 0.057628 p : 0.229520
px : 0.077661
py : 0.094231
dz2 : 0.007854 d : 0.058913
dxz : 0.006423
dyz : 0.014007
dx2y2 : 0.016902
dxy : 0.013728
f0 : 0.000137 f : 0.001633
f+1 : 0.000109
f-1 : 0.000282
f+2 : 0.000146
f-2 : 0.000272
f+3 : 0.000234
f-3 : 0.000454
19 H s : 0.800946 s : 0.800946
pz : 0.106465 p : 0.231447
px : 0.070680
py : 0.054302
dz2 : 0.018216 d : 0.058792
dxz : 0.017168
dyz : 0.018855
dx2y2 : 0.001935
dxy : 0.002618
f0 : 0.000488 f : 0.001634
f+1 : 0.000394
f-1 : 0.000451
f+2 : 0.000119
f-2 : 0.000166
f+3 : 0.000006
f-3 : 0.000009
20 H s : 0.759565 s : 0.759565
pz : 0.065464 p : 0.230992
px : 0.084897
py : 0.080631
dz2 : 0.007867 d : 0.061592
dxz : 0.012645
dyz : 0.009222
dx2y2 : 0.019205
dxy : 0.012652
f0 : 0.000118 f : 0.001617
f+1 : 0.000219
f-1 : 0.000143
f+2 : 0.000184
f-2 : 0.000275
f+3 : 0.000349
f-3 : 0.000330
21 H s : 0.766956 s : 0.766956
pz : 0.087280 p : 0.230771
px : 0.071762
py : 0.071730
dz2 : 0.017967 d : 0.062248
dxz : 0.013381
dyz : 0.012904
dx2y2 : 0.009571
dxy : 0.008426
f0 : 0.000294 f : 0.001663
f+1 : 0.000243
f-1 : 0.000296
f+2 : 0.000375
f-2 : 0.000261
f+3 : 0.000121
f-3 : 0.000073
22 H s : 0.811285 s : 0.811285
pz : 0.085810 p : 0.238708
px : 0.069970
py : 0.082929
dz2 : 0.013240 d : 0.058198
dxz : 0.009051
dyz : 0.012260
dx2y2 : 0.013385
dxy : 0.010261
f0 : 0.000130 f : 0.001584
f+1 : 0.000111
f-1 : 0.000369
f+2 : 0.000330
f-2 : 0.000259
f+3 : 0.000158
f-3 : 0.000226
23 H s : 0.814674 s : 0.814674
pz : 0.076066 p : 0.238062
px : 0.102949
py : 0.059047
dz2 : 0.009360 d : 0.057812
dxz : 0.014730
dyz : 0.004838
dx2y2 : 0.012484
dxy : 0.016399
f0 : 0.000082 f : 0.001590
f+1 : 0.000401
f-1 : 0.000030
f+2 : 0.000238
f-2 : 0.000244
f+3 : 0.000288
f-3 : 0.000308
*****************************
* 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 6.1018 6.0000 -0.1018 3.9255 3.9255 0.0000
1 C 6.1987 6.0000 -0.1987 3.8898 3.8898 0.0000
2 C 6.2317 6.0000 -0.2317 3.7791 3.7791 0.0000
3 C 5.9091 6.0000 0.0909 3.5952 3.5952 0.0000
4 C 6.2243 6.0000 -0.2243 3.9952 3.9952 0.0000
5 C 6.0890 6.0000 -0.0890 3.9656 3.9656 -0.0000
6 C 6.1206 6.0000 -0.1206 3.9945 3.9945 -0.0000
7 C 6.1143 6.0000 -0.1143 3.9024 3.9024 -0.0000
8 C 6.2433 6.0000 -0.2433 3.9710 3.9710 -0.0000
9 C 6.2227 6.0000 -0.2227 3.9070 3.9070 0.0000
10 H 0.9228 1.0000 0.0772 1.0381 1.0381 0.0000
11 H 0.8981 1.0000 0.1019 1.0226 1.0226 0.0000
12 H 0.9001 1.0000 0.0999 1.0230 1.0230 -0.0000
13 H 0.8384 1.0000 0.1616 1.0097 1.0097 0.0000
14 H 0.9162 1.0000 0.0838 1.0436 1.0436 0.0000
15 H 0.8395 1.0000 0.1605 0.9624 0.9624 0.0000
16 H 0.9101 1.0000 0.0899 1.0357 1.0357 -0.0000
17 H 0.9048 1.0000 0.0952 1.0288 1.0288 -0.0000
18 H 0.9005 1.0000 0.0995 1.0237 1.0237 -0.0000
19 H 0.8996 1.0000 0.1004 1.0223 1.0223 -0.0000
20 H 0.9075 1.0000 0.0925 1.0320 1.0320 -0.0000
21 H 0.9006 1.0000 0.0994 1.0005 1.0005 -0.0000
22 H 0.9090 1.0000 0.0910 1.0412 1.0412 -0.0000
23 H 0.8973 1.0000 0.1027 1.0232 1.0232 0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.0136 B( 0-C , 9-C ) : 1.8533 B( 0-C , 10-H ) : 0.9904
B( 1-C , 2-C ) : 0.8893 B( 1-C , 11-H ) : 0.9720 B( 1-C , 12-H ) : 0.9740
B( 2-C , 3-C ) : 0.8562 B( 2-C , 13-H ) : 0.9761 B( 2-C , 14-H ) : 0.9843
B( 3-C , 4-C ) : 0.9394 B( 3-C , 8-C ) : 0.9043 B( 3-C , 15-H ) : 0.9707
B( 4-C , 5-C ) : 1.7899 B( 4-C , 16-H ) : 0.9951 B( 5-C , 6-C ) : 1.1389
B( 5-C , 17-H ) : 0.9864 B( 6-C , 7-C ) : 1.7684 B( 6-C , 18-H ) : 0.9842
B( 7-C , 8-C ) : 1.0108 B( 7-C , 19-H ) : 0.9818 B( 8-C , 20-H ) : 0.9716
B( 8-C , 21-H ) : 0.9782 B( 9-C , 22-H ) : 0.9927 B( 9-C , 23-H ) : 0.9875
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 1 min 59 sec
Total time .... 119.453 sec
Sum of individual times .... 113.612 sec ( 95.1%)
SCF preparation .... 0.650 sec ( 0.5%)
Fock matrix formation .... 100.612 sec ( 84.2%)
Startup .... 0.396 sec ( 0.4% of F)
Split-RI-J .... 83.401 sec ( 82.9% of F)
XC integration .... 20.721 sec ( 20.6% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 2.704 sec ( 13.0% of XC)
Density eval. .... 7.181 sec ( 34.7% of XC)
XC-Functional eval. .... 0.088 sec ( 0.4% of XC)
XC-Potential eval. .... 8.323 sec ( 40.2% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 1.360 sec ( 1.1%)
Total Energy calculation .... 0.575 sec ( 0.5%)
Population analysis .... 0.431 sec ( 0.4%)
Orbital Transformation .... 0.984 sec ( 0.8%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 4.134 sec ( 3.5%)
SOSCF solution .... 4.866 sec ( 4.1%)
Finished LeanSCF after 119.6 sec
Maximum memory used throughout the entire LEANSCF-calculation: 209.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY INTEGRAL CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 24
Number of basis functions ... 1452
Max core memory ... 4096 MB
Dipole integrals ... YES
Quadrupole integrals ... NO
Linear momentum integrals ... NO
Angular momentum integrals ... NO
Higher moments length integrals ... NO
Higher moments velocity integrals ... NO
Kinetic energy integrals ... NO
GIAO right hand sides ... NO
GIAO dipole derivative integrals ... NO
SOC integrals ... NO
EPR diamagnetic integrals (GIAO) ... NO
EPR gauge integrals ... NO
Field gradient integrals ... NO ( 0 nuclei)
Spin-dipole/Fermi contact integrals ... YES ( 14 nuclei)
Contact density integrals ... NO ( 0 nuclei)
Nucleus-orbit integrals ... YES ( 14 nuclei)
Geometric perturbations ... NO ( 24 nuclei)
Choice of electric origin ... Center of mass
Position of electric origin ... ( -0.3236, -0.0670, -0.0207)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000)
Calculating integrals ... Electric Dipole (Length) done ( 0.2 sec)
Calculating integrals ... Nucleus-Orbit integrals done ( 6.4 sec)
Calculating integrals ... SD/FC/EFG integrals done ( 5.6 sec)
Property integrals calculated in 12.2 sec
Maximum memory used throughout the entire PROPINT-calculation: 217.3 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.068912079597
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF RESPONSE CALCULATION
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 24
Number of basis functions ... 1452
Max core memory ... 4096 MB
Electric field perturbation ... NO
Quadrupolar field perturbation ... NO
Magnetic field perturbation (no GIAO) ... NO
Magnetic field perturbation (with GIAO) ... NO
Linear momentum (velocity) perturbation ... NO
Spin-orbit coupling perturbation ... NO
Choice of electric origin ... Center of mass
Position of electric origin ... -0.323642 -0.067031 -0.020722
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Nuclear geometric perturbations ... NO ( 72 perturbations)
Nucleus-orbit perturbations ... YES ( 33 perturbations)
Spin-dipole/Fermi contact perturbations ... YES ( 77 perturbations)
Total number of real perturbations ... 0
Total number of imaginary perturbations ... 33
Total number of triplet perturbations ... 77
Total number of SOC perturbations ... 0
Using XC Grid ... (orca_sscc.grid_cpscf.tmp)
Recalculating density on grid ... (orca_sscc.grho_cpscf0.tmp) done
Calculating the xc-kernel ... (orca_sscc.fxc_cpscf0.tmp) done
***************************
* IMAGINARY PERTURBATIONS *
***************************
-------------------
SHARK CP-SCF DRIVER
-------------------
Dimension of the orbital basis ... 1452
Dimension of the CPSCF-problem ... 52355
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 33
Perturbation type ... IMAGINARY
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 3.4585e-17 ( 2.7 sec 33/ 33 done)
CP-SCF equations solved in 2.7 sec
Response densities calculated in 2.0 sec
*************************
* TRIPLET PERTURBATIONS *
*************************
-------------------
SHARK CP-SCF DRIVER
-------------------
Dimension of the orbital basis ... 1452
Dimension of the CPSCF-problem ... 52355
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 77
Perturbation type ... TRIPLET
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 7.4357e-01 ( 40.8 sec 0/ 77 done)
ITERATION 1: ||err||_max = 1.0684e-01 ( 40.1 sec 0/ 77 done)
ITERATION 2: ||err||_max = 3.3908e-02 ( 38.3 sec 0/ 77 done)
ITERATION 3: ||err||_max = 4.9522e-03 ( 43.1 sec 0/ 77 done)
ITERATION 4: ||err||_max = 8.0885e-04 ( 41.1 sec 55/ 77 done)
ITERATION 5: ||err||_max = 1.4311e-04 ( 11.0 sec 75/ 77 done)
ITERATION 6: ||err||_max = 1.6756e-05 ( 1.0 sec 77/ 77 done)
CP-SCF equations solved in 215.4 sec
Response densities calculated in 0.0 sec
Maximum memory used throughout the entire SCFRESP-calculation: 2667.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 24
Number of basis functions ... 1452
Max core memory ... 4096 MB
Electric properties:
Dipole moment ... YES
Quadrupole moment ... NO
Static polarizability (Dipole/Dipole) ... NO
Static polarizability (Dipole/Quad.) ... NO
Static polarizability (Quad./Quad.) ... NO
Static polarizability (Velocity) ... NO
Static hyperpolarizability ... NO
Atomic electric properties:
Dipole moment ... NO
Quadrupole moment ... NO
Static polarizability ... NO
Choice of electric origin ... Center of mass
Position of electric origin ... -0.323642 -0.067031 -0.020722
General magnetic properties:
Magnetizability ... NO
EPR properties:
g-Tensor (aka g-matrix) ... NO
Zero-Field splitting spin-orbit ... NO
Zero-field splitting spin-spin ... NO
Hyperfine couplings ... NO ( 0 nuclei)
Quadrupole couplings ... NO ( 0 nuclei)
Contact density ... NO ( 0 nuclei)
NMR properties:
Chemical shifts ... NO ( 0 nuclei)
Spin-rotation constants ... NO ( 0 nuclei)
Spin-spin couplings ... YES ( 14 nuclei, 63 pairs)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Properties with geometric perturbations:
SCF Hessian ... NO
IR spectrum ... NO
VCD spectrum ... NO
X-ray spectroscopy properties:
SCF XES/XAS/RIXS spectra ... NO
SCF SOC stabilization energy ... NO
Diagonal Born-Oppenheimer correction ... NO
-------------
DIPOLE MOMENT
-------------
Method : SCF
Type of density : Electron Density
Multiplicity : 1
Irrep : 0
Energy : -389.0689120795972826 Eh
Basis : AO
X Y Z
Electronic contribution: -4.291854040 -0.632424366 -0.209181475
Nuclear contribution : 4.209494532 0.871857256 0.269532260
-----------------------------------------
Total Dipole Moment : -0.082359508 0.239432890 0.060350785
-----------------------------------------
Magnitude (a.u.) : 0.260294861
Magnitude (Debye) : 0.661616958
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.087666 0.022362 0.021216
Rotational constants in MHz : 2628.158076 670.396855 636.046100
Dipole components along the rotational axes:
x,y,z [a.u.] : 0.109869 0.217251 -0.092110
x,y,z [Debye]: 0.279266 0.552207 -0.234126
Dipole moment calculation done in 0.1 sec
-----------------------------------------------------------------------
NMR SPIN-SPIN COUPLING CONSTANTS
================================
Number of nuclear pairs to calculate something: 63
----
Number of nuclear pairs to calculate DSO terms: 63
Number of nuclear pairs to calculate PSO terms: 63
Number of nuclear pairs to calculate FC terms: 63
Number of nuclear pairs to calculate SD terms: 63
Number of nuclear pairs to calculate SD/FC terms: 63
-----------------------------------------------------------------------
Performing DSO num. integration ... done ( 0.8 sec)
Processing PSO nuclear pairs ... done ( 3.9 sec)
Processing SD/FC nuclear pairs ... done ( 7.2 sec)
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 11
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5624
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.5707 1.2542 1.8525
-3.2827 -2.6531 -3.2626
3.5537 1.1727 1.9600
Paramagnetic contribution to J (Hz):
0.7279 -1.4204 -1.2713
3.0564 2.3393 3.0932
-2.9661 -1.3860 -1.7294
Fermi-contact contribution to J (Hz):
3.9460 0.0000 0.0000
0.0000 3.9460 0.0000
0.0000 0.0000 3.9460
Spin-dipolar contribution to J (Hz):
0.1106 0.0303 0.0871
-0.0270 0.1474 -0.1453
0.0864 0.0859 0.0479
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.3709 0.3308 0.0277
0.3308 -0.3236 0.2329
0.0277 0.2329 0.6945
Total spin-spin coupling tensor J (Hz):
3.8429 0.1948 0.6960
0.0775 3.4560 -0.0818
0.7018 0.1055 4.9190
Diagonalized JT*J matrix:
J[10,11](DSO) -1.914 -2.802 3.452 iso= -0.421
J[10,11](PSO) 1.731 2.406 -2.800 iso= 0.446
J[10,11](FC) 3.946 3.946 3.946 iso= 3.946
J[10,11](SD) 0.090 0.089 0.127 iso= 0.102
J[10,11](SD/FC) -0.497 -0.044 0.541 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,11](Total) 3.357 3.595 5.265 iso= 4.073
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1173
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.6759 2.3640 2.6189
2.4860 -3.6471 1.8308
3.3288 2.0853 -1.5484
Paramagnetic contribution to J (Hz):
2.7944 -2.1121 -2.2252
-2.3772 3.3626 -1.7733
-3.0027 -1.9439 1.5348
Fermi-contact contribution to J (Hz):
12.1155 0.0000 0.0000
0.0000 12.1155 0.0000
0.0000 0.0000 12.1155
Spin-dipolar contribution to J (Hz):
-0.0788 0.0126 -0.0776
-0.0040 -0.0254 -0.0242
-0.0863 -0.0247 -0.0192
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.5939 0.2671 -0.4316
0.2671 0.4253 0.1461
-0.4316 0.1461 0.1686
Total spin-spin coupling tensor J (Hz):
11.5614 0.5316 -0.1155
0.3719 12.2309 0.1794
-0.1918 0.2628 12.2512
Diagonalized JT*J matrix:
J[10,12](DSO) -3.912 -4.515 0.555 iso= -2.624
J[10,12](PSO) 3.924 4.234 -0.466 iso= 2.564
J[10,12](FC) 12.115 12.115 12.115 iso= 12.115
J[10,12](SD) -0.096 0.043 -0.070 iso= -0.041
J[10,12](SD/FC) -0.757 0.361 0.395 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,12](Total) 11.276 12.238 12.530 iso= 12.014
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.2500
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.0695 1.8746 1.4364
2.6069 -0.4932 0.3385
-1.9959 -0.7598 -1.7212
Paramagnetic contribution to J (Hz):
-0.7186 -1.7037 -1.4879
-2.4568 0.3345 -0.3291
1.9298 0.7652 1.5207
Fermi-contact contribution to J (Hz):
-0.1892 0.0000 0.0000
0.0000 -0.1892 0.0000
0.0000 0.0000 -0.1892
Spin-dipolar contribution to J (Hz):
-0.0066 0.0417 0.0290
-0.0023 -0.0173 0.0272
-0.0150 0.0016 0.0001
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2312 0.1069 0.0745
0.1069 0.2171 0.0155
0.0745 0.0155 0.0141
Total spin-spin coupling tensor J (Hz):
-0.0762 0.3195 0.0520
0.2547 -0.1481 0.0520
-0.0065 0.0225 -0.3754
Diagonalized JT*J matrix:
J[10,13](DSO) 2.681 -1.780 -2.046 iso= -0.382
J[10,13](PSO) -2.332 1.593 1.875 iso= 0.379
J[10,13](FC) -0.189 -0.189 -0.189 iso= -0.189
J[10,13](SD) 0.006 0.004 -0.034 iso= -0.008
J[10,13](SD/FC) -0.012 0.019 -0.007 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,13](Total) 0.154 -0.353 -0.401 iso= -0.200
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6228
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.7252 1.2787 1.2131
-2.6027 0.8205 -0.7411
-3.0138 -0.5522 0.6121
Paramagnetic contribution to J (Hz):
-2.1370 -1.4664 -1.3973
2.3682 -1.0955 0.7749
2.8090 0.5933 -0.9291
Fermi-contact contribution to J (Hz):
-0.2275 0.0000 0.0000
0.0000 -0.2275 0.0000
0.0000 0.0000 -0.2275
Spin-dipolar contribution to J (Hz):
0.0917 -0.0468 -0.0903
0.0423 0.0307 0.0536
0.0682 0.0233 0.0056
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.3744 -0.1215 -0.1647
-0.1215 -0.1476 -0.1302
-0.1647 -0.1302 -0.2268
Total spin-spin coupling tensor J (Hz):
0.8268 -0.3561 -0.4390
-0.3137 -0.6194 -0.0428
-0.3012 -0.0657 -0.7657
Diagonalized JT*J matrix:
J[10,14](DSO) 1.322 0.521 2.315 iso= 1.386
J[10,14](PSO) -1.643 -0.569 -1.950 iso= -1.387
J[10,14](FC) -0.227 -0.227 -0.227 iso= -0.227
J[10,14](SD) -0.008 0.060 0.076 iso= 0.043
J[10,14](SD/FC) -0.056 -0.121 0.176 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,14](Total) -0.613 -0.336 0.390 iso= -0.186
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4158
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.3540 0.6238 0.8873
-1.9749 -0.8515 -0.7838
0.9809 0.0009 -0.3967
Paramagnetic contribution to J (Hz):
-0.2404 -0.6942 -0.8273
1.9148 0.7893 0.7734
-0.9175 -0.0215 0.3378
Fermi-contact contribution to J (Hz):
0.0068 0.0000 0.0000
0.0000 0.0068 0.0000
0.0000 0.0000 0.0068
Spin-dipolar contribution to J (Hz):
0.0126 -0.0058 0.0066
-0.0076 0.0077 0.0045
-0.0025 0.0022 0.0044
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0284 0.0063 0.0463
0.0063 -0.0106 -0.0181
0.0463 -0.0181 0.0390
Total spin-spin coupling tensor J (Hz):
0.1046 -0.0700 0.1128
-0.0614 -0.0584 -0.0240
0.1073 -0.0365 -0.0088
Diagonalized JT*J matrix:
J[10,15](DSO) -1.027 -1.137 1.270 iso= -0.298
J[10,15](PSO) 0.958 1.059 -1.130 iso= 0.296
J[10,15](FC) 0.007 0.007 0.007 iso= 0.007
J[10,15](SD) 0.010 0.000 0.014 iso= 0.008
J[10,15](SD/FC) -0.017 -0.014 0.030 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,15](Total) -0.069 -0.085 0.191 iso= 0.012
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1082
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.7165 0.9593 0.2743
1.6240 -0.4388 3.4103
0.6375 3.0918 -3.1329
Paramagnetic contribution to J (Hz):
5.1064 -1.2899 -0.6390
-1.8388 0.4961 -3.3509
-0.9419 -3.1114 2.6318
Fermi-contact contribution to J (Hz):
17.7713 0.0000 0.0000
0.0000 17.7713 0.0000
0.0000 0.0000 17.7713
Spin-dipolar contribution to J (Hz):
0.3419 -0.1471 0.1612
-0.1633 0.2444 0.0528
0.1535 0.0622 0.0871
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2068 1.0879 0.1777
1.0879 -0.4494 0.2100
0.1777 0.2100 0.6562
Total spin-spin coupling tensor J (Hz):
17.2963 0.6102 -0.0257
0.7098 17.6235 0.3223
0.0268 0.2526 18.0136
Diagonalized JT*J matrix:
J[10,22](DSO) -5.298 -5.174 1.184 iso= -3.096
J[10,22](PSO) 5.141 4.871 -1.777 iso= 2.745
J[10,22](FC) 17.771 17.771 17.771 iso= 17.771
J[10,22](SD) 0.471 -0.043 0.245 iso= 0.224
J[10,22](SD/FC) -1.331 0.434 0.897 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,22](Total) 16.754 17.859 18.320 iso= 17.644
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4549
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.8716 -5.1736 -2.8226
0.3855 2.3207 2.2719
0.1167 -1.1244 -2.1154
Paramagnetic contribution to J (Hz):
1.2553 4.6948 2.4881
-1.3027 -1.7707 -2.2861
-0.6914 1.3820 1.4130
Fermi-contact contribution to J (Hz):
10.4904 0.0000 0.0000
0.0000 10.4904 0.0000
0.0000 0.0000 10.4904
Spin-dipolar contribution to J (Hz):
-0.0233 -0.4431 -0.1414
0.2454 0.0898 0.2899
0.2246 -0.1423 -0.1037
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0996 0.2230 0.0936
0.2230 -0.2616 -0.0679
0.0936 -0.0679 0.1619
Total spin-spin coupling tensor J (Hz):
9.9504 -0.6990 -0.3824
-0.4488 10.8686 0.2078
-0.2565 0.0474 9.8462
Diagonalized JT*J matrix:
J[10,23](DSO) -3.669 -1.612 3.615 iso= -0.555
J[10,23](PSO) 2.451 1.126 -2.680 iso= 0.299
J[10,23](FC) 10.490 10.490 10.490 iso= 10.490
J[10,23](SD) -0.023 -0.169 0.155 iso= -0.012
J[10,23](SD/FC) 0.249 0.138 -0.387 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,23](Total) 9.499 9.973 11.193 iso= 10.222
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7842
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-4.8698 4.4742 -1.3238
2.8328 7.5191 -3.7769
1.3312 6.4809 -7.3953
Paramagnetic contribution to J (Hz):
3.8375 -3.3943 1.4706
-1.8985 -5.0802 3.6559
-1.0363 -5.9142 6.8532
Fermi-contact contribution to J (Hz):
-12.8336 0.0000 0.0000
0.0000 -12.8336 0.0000
0.0000 0.0000 -12.8336
Spin-dipolar contribution to J (Hz):
-0.2091 0.2948 0.0728
0.1008 0.5628 -0.5128
0.3200 0.3745 0.8149
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
3.5907 -1.1023 -1.3030
-1.1023 -0.8443 0.5158
-1.3030 0.5158 -2.7464
Total spin-spin coupling tensor J (Hz):
-10.4843 0.2725 -1.0835
-0.0671 -10.6761 -0.1180
-0.6882 1.4570 -15.3072
Diagonalized JT*J matrix:
J[11,12](DSO) -5.402 8.205 -7.549 iso= -1.582
J[11,12](PSO) 4.180 -5.589 7.020 iso= 1.870
J[11,12](FC) -12.834 -12.834 -12.834 iso= -12.834
J[11,12](SD) -0.273 0.587 0.855 iso= 0.390
J[11,12](SD/FC) 4.003 -0.957 -3.045 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,12](Total) -10.326 -10.588 -15.554 iso= -12.156
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0885
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-4.3896 2.1149 -1.7533
2.2410 -1.8378 -3.2747
-1.8583 -3.2013 -1.0012
Paramagnetic contribution to J (Hz):
4.3007 -1.8556 1.3991
-1.9693 1.7315 2.9395
1.4917 2.8747 1.2012
Fermi-contact contribution to J (Hz):
14.1874 0.0000 0.0000
0.0000 14.1874 0.0000
0.0000 0.0000 14.1874
Spin-dipolar contribution to J (Hz):
0.0401 -0.0334 0.0465
-0.0201 0.0371 0.0104
0.0563 0.0031 -0.0052
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.3202 0.1517 0.5979
0.1517 0.5893 -0.2000
0.5979 -0.2000 -0.2694
Total spin-spin coupling tensor J (Hz):
13.8183 0.3776 0.2902
0.4033 14.7076 -0.5248
0.2877 -0.5235 14.1129
Diagonalized JT*J matrix:
J[11,13](DSO) -4.267 -4.671 1.710 iso= -2.410
J[11,13](PSO) 4.237 4.358 -1.361 iso= 2.411
J[11,13](FC) 14.187 14.187 14.187 iso= 14.187
J[11,13](SD) 0.003 0.061 0.008 iso= 0.024
J[11,13](SD/FC) -0.805 0.301 0.504 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,13](Total) 13.356 14.236 15.047 iso= 14.213
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5465
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.3421 0.9074 -0.1989
-1.0986 -2.6770 2.5898
-2.4054 -3.2340 4.2916
Paramagnetic contribution to J (Hz):
2.0905 -0.8717 -0.1897
1.0680 2.2663 -2.5722
1.9923 3.2442 -3.6031
Fermi-contact contribution to J (Hz):
3.0677 0.0000 0.0000
0.0000 3.0677 0.0000
0.0000 0.0000 3.0677
Spin-dipolar contribution to J (Hz):
0.0303 -0.0174 -0.0622
0.0665 0.0857 0.0654
-0.0868 -0.0242 0.1219
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2565 -0.0143 0.2008
-0.0143 -0.1573 -0.0733
0.2008 -0.0733 0.4137
Total spin-spin coupling tensor J (Hz):
2.5898 0.0040 -0.2500
0.0216 2.5853 0.0097
-0.2992 -0.0873 4.2918
Diagonalized JT*J matrix:
J[11,14](DSO) -2.534 -2.737 4.544 iso= -0.243
J[11,14](PSO) 2.180 2.329 -3.756 iso= 0.251
J[11,14](FC) 3.068 3.068 3.068 iso= 3.068
J[11,14](SD) 0.003 0.093 0.142 iso= 0.079
J[11,14](SD/FC) -0.170 -0.167 0.337 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,14](Total) 2.546 2.586 4.336 iso= 3.156
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5349
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.1010 1.5704 -1.6964
-3.4089 0.9151 2.0982
0.9887 -0.0923 1.4309
Paramagnetic contribution to J (Hz):
-2.5361 -1.8341 1.4501
3.0477 -1.1579 -1.9819
-1.2015 0.1644 -1.7413
Fermi-contact contribution to J (Hz):
-0.2388 0.0000 0.0000
0.0000 -0.2388 0.0000
0.0000 0.0000 -0.2388
Spin-dipolar contribution to J (Hz):
0.0404 -0.0843 0.0240
0.0572 0.0276 -0.0398
-0.0605 0.0225 -0.0027
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.5335 -0.2741 -0.1755
-0.2741 -0.2929 0.2376
-0.1755 0.2376 -0.2407
Total spin-spin coupling tensor J (Hz):
0.9001 -0.6222 -0.3978
-0.5781 -0.7469 0.3142
-0.4487 0.3322 -0.7926
Diagonalized JT*J matrix:
J[11,15](DSO) 1.728 0.275 3.445 iso= 1.816
J[11,15](PSO) -2.073 -0.579 -2.783 iso= -1.812
J[11,15](FC) -0.239 -0.239 -0.239 iso= -0.239
J[11,15](SD) -0.009 0.024 0.050 iso= 0.022
J[11,15](SD/FC) -0.166 -0.431 0.596 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,15](Total) -0.759 -0.950 1.070 iso= -0.213
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1483
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.2845 1.7117 -0.9450
0.4258 1.0642 -0.2109
2.7042 1.6461 0.0625
Paramagnetic contribution to J (Hz):
-1.0206 -1.5457 1.1053
-0.2724 -1.2168 0.2644
-2.5168 -1.5844 -0.2057
Fermi-contact contribution to J (Hz):
-0.0182 0.0000 0.0000
0.0000 -0.0182 0.0000
0.0000 0.0000 -0.0182
Spin-dipolar contribution to J (Hz):
0.0241 0.0435 0.0377
0.0265 0.0045 0.0083
-0.0001 -0.0192 0.0291
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0060 0.1279 0.0790
0.1279 0.0213 0.0954
0.0790 0.0954 -0.0272
Total spin-spin coupling tensor J (Hz):
0.2757 0.3374 0.2770
0.3079 -0.1451 0.1571
0.2663 0.1379 -0.1596
Diagonalized JT*J matrix:
J[11,16](DSO) -0.423 0.176 2.658 iso= 0.804
J[11,16](PSO) 0.222 -0.360 -2.305 iso= -0.814
J[11,16](FC) -0.018 -0.018 -0.018 iso= -0.018
J[11,16](SD) 0.021 -0.019 0.056 iso= 0.019
J[11,16](SD/FC) -0.088 -0.097 0.186 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,16](Total) -0.288 -0.318 0.577 iso= -0.010
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8043
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.5548 0.7383 -1.3232
-1.2202 -1.4041 0.7591
-0.1933 -0.2888 -0.9111
Paramagnetic contribution to J (Hz):
-0.4458 -0.7834 1.2541
1.2000 1.3323 -0.7410
0.1148 0.3268 0.8772
Fermi-contact contribution to J (Hz):
-0.0183 0.0000 0.0000
0.0000 -0.0183 0.0000
0.0000 0.0000 -0.0183
Spin-dipolar contribution to J (Hz):
0.0043 0.0007 -0.0070
0.0020 0.0074 0.0016
0.0028 0.0059 0.0095
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0166 -0.0125 0.0430
-0.0125 0.0085 0.0397
0.0430 0.0397 0.0082
Total spin-spin coupling tensor J (Hz):
0.0785 -0.0568 -0.0330
-0.0307 -0.0743 0.0594
-0.0327 0.0837 -0.0345
Diagonalized JT*J matrix:
J[11,20](DSO) -1.124 0.655 -1.291 iso= -0.587
J[11,20](PSO) 1.071 -0.537 1.231 iso= 0.588
J[11,20](FC) -0.018 -0.018 -0.018 iso= -0.018
J[11,20](SD) 0.009 0.008 0.004 iso= 0.007
J[11,20](SD/FC) 0.053 -0.053 0.000 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,20](Total) -0.010 0.054 -0.074 iso= -0.010
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3789
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.6824 0.7872 -0.7529
-0.9946 -1.2596 0.9206
-1.6748 -0.6789 0.6860
Paramagnetic contribution to J (Hz):
0.7186 -0.8161 0.6331
0.9691 1.1667 -0.8997
1.5535 0.7122 -0.6618
Fermi-contact contribution to J (Hz):
0.0456 0.0000 0.0000
0.0000 0.0456 0.0000
0.0000 0.0000 0.0456
Spin-dipolar contribution to J (Hz):
0.0099 -0.0005 -0.0027
-0.0002 0.0016 -0.0071
-0.0020 0.0090 0.0039
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0563 0.0082 -0.0046
0.0082 -0.0198 -0.0052
-0.0046 -0.0052 0.0762
Total spin-spin coupling tensor J (Hz):
0.0353 -0.0212 -0.1272
-0.0174 -0.0655 0.0086
-0.1279 0.0370 0.1499
Diagonalized JT*J matrix:
J[11,21](DSO) -1.357 -1.261 1.362 iso= -0.419
J[11,21](PSO) 1.277 1.165 -1.218 iso= 0.408
J[11,21](FC) 0.046 0.046 0.046 iso= 0.046
J[11,21](SD) 0.005 0.002 0.008 iso= 0.005
J[11,21](SD/FC) -0.018 -0.018 0.036 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,21](Total) -0.047 -0.067 0.234 iso= 0.040
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5711
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.4439 -0.8574 0.6373
-0.8534 1.6871 -1.7479
-0.5642 1.0643 -2.3930
Paramagnetic contribution to J (Hz):
2.3419 0.6560 -0.6404
0.6906 -1.4469 1.7725
0.5623 -1.1004 2.1975
Fermi-contact contribution to J (Hz):
-2.4062 0.0000 0.0000
0.0000 -2.4062 0.0000
0.0000 0.0000 -2.4062
Spin-dipolar contribution to J (Hz):
-0.0346 0.0160 -0.0020
0.0232 -0.0392 -0.0447
-0.0540 0.0514 -0.0002
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.2387 -0.2324 -0.0526
-0.2324 0.1320 -0.3738
-0.0526 -0.3738 -0.3703
Total spin-spin coupling tensor J (Hz):
-2.3041 -0.4177 -0.0576
-0.3721 -2.0732 -0.3939
-0.1084 -0.3586 -2.9722
Diagonalized JT*J matrix:
J[11,22](DSO) 1.209 -2.199 -2.160 iso= -1.050
J[11,22](PSO) -0.924 2.021 1.996 iso= 1.031
J[11,22](FC) -2.406 -2.406 -2.406 iso= -2.406
J[11,22](SD) -0.061 0.002 -0.016 iso= -0.025
J[11,22](SD/FC) 0.459 0.123 -0.582 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,22](Total) -1.723 -2.459 -3.168 iso= -2.450
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1647
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.4951 -2.5155 1.5528
-0.5394 -1.0038 -0.9995
0.4819 -0.9492 -1.9801
Paramagnetic contribution to J (Hz):
1.5269 2.3615 -1.4983
0.4213 1.0304 0.9726
-0.4145 0.8884 1.8918
Fermi-contact contribution to J (Hz):
-1.8713 0.0000 0.0000
0.0000 -1.8713 0.0000
0.0000 0.0000 -1.8713
Spin-dipolar contribution to J (Hz):
0.0111 -0.0154 0.0246
-0.0162 0.0092 0.0037
0.0237 0.0319 0.0332
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.4810 0.1449 -0.1904
0.1449 0.4804 0.4275
-0.1904 0.4275 0.0009
Total spin-spin coupling tensor J (Hz):
-2.3094 -0.0245 -0.1113
0.0106 -1.3551 0.4043
-0.0992 0.3986 -1.9256
Diagonalized JT*J matrix:
J[11,23](DSO) -1.917 -2.166 -0.396 iso= -1.493
J[11,23](PSO) 1.893 2.066 0.491 iso= 1.483
J[11,23](FC) -1.871 -1.871 -1.871 iso= -1.871
J[11,23](SD) 0.029 -0.008 0.032 iso= 0.018
J[11,23](SD/FC) 0.721 -0.115 -0.605 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,23](Total) -1.145 -2.095 -2.349 iso= -1.863
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5151
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.9436 -1.2137 -2.4003
1.1541 -2.2399 -3.1551
-0.7911 2.7120 4.5759
Paramagnetic contribution to J (Hz):
1.7267 1.1777 1.9539
-1.1353 1.8364 3.1839
0.3352 -2.6732 -3.9179
Fermi-contact contribution to J (Hz):
4.8506 0.0000 0.0000
0.0000 4.8506 0.0000
0.0000 0.0000 4.8506
Spin-dipolar contribution to J (Hz):
0.0614 0.0852 -0.1097
-0.0230 0.1067 -0.0339
-0.0575 0.0800 0.1379
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2207 -0.0009 0.1523
-0.0009 -0.1574 -0.0946
0.1523 -0.0946 0.3781
Total spin-spin coupling tensor J (Hz):
4.4744 0.0483 -0.4038
-0.0052 4.3963 -0.0996
-0.3611 0.0241 6.0246
Diagonalized JT*J matrix:
J[12,13](DSO) -2.220 -2.339 4.951 iso= 0.131
J[12,13](PSO) 1.844 1.942 -4.141 iso= -0.118
J[12,13](FC) 4.851 4.851 4.851 iso= 4.851
J[12,13](SD) 0.021 0.115 0.170 iso= 0.102
J[12,13](SD/FC) -0.119 -0.165 0.284 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,13](Total) 4.377 4.404 6.115 iso= 4.965
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0991
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.7376 0.0960 0.1878
-0.1132 -1.8673 3.3845
-0.1582 3.5645 0.3397
Paramagnetic contribution to J (Hz):
5.4154 -0.1991 -0.3448
0.0057 1.8503 -2.9559
-0.0212 -3.1510 -0.0088
Fermi-contact contribution to J (Hz):
14.5742 0.0000 0.0000
0.0000 14.5742 0.0000
0.0000 0.0000 14.5742
Spin-dipolar contribution to J (Hz):
0.0665 0.0089 0.0400
0.0081 0.0227 -0.0224
0.0438 -0.0364 -0.0212
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2160 0.2421 0.6386
0.2421 0.4493 -0.0864
0.6386 -0.0864 -0.2333
Total spin-spin coupling tensor J (Hz):
14.1024 0.1478 0.5217
0.1427 15.0293 0.3198
0.5031 0.2906 14.6505
Diagonalized JT*J matrix:
J[12,14](DSO) -4.205 -4.525 1.465 iso= -2.422
J[12,14](PSO) 4.192 4.215 -1.150 iso= 2.419
J[12,14](FC) 14.574 14.574 14.574 iso= 14.574
J[12,14](SD) 0.007 0.054 0.007 iso= 0.023
J[12,14](SD/FC) -0.773 0.338 0.435 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,14](Total) 13.794 14.656 15.332 iso= 14.594
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.2143
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.6327 -1.4854 -1.3736
-2.0653 2.2299 2.4547
0.6534 -0.5046 -1.4907
Paramagnetic contribution to J (Hz):
1.6549 1.2028 1.2745
1.7727 -2.1219 -2.3515
-0.7439 0.6063 1.2860
Fermi-contact contribution to J (Hz):
-0.2229 0.0000 0.0000
0.0000 -0.2229 0.0000
0.0000 0.0000 -0.2229
Spin-dipolar contribution to J (Hz):
0.0070 -0.0108 -0.0036
-0.0037 0.0294 0.0215
0.0037 0.0019 -0.0231
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2393 0.0834 0.0357
0.0834 0.2340 0.0328
0.0357 0.0328 0.0053
Total spin-spin coupling tensor J (Hz):
-0.4329 -0.2100 -0.0671
-0.2129 0.1485 0.1575
-0.0511 0.1364 -0.4454
Diagonalized JT*J matrix:
J[12,15](DSO) 3.123 -1.812 -2.205 iso= -0.298
J[12,15](PSO) -2.826 1.611 2.035 iso= 0.273
J[12,15](FC) -0.223 -0.223 -0.223 iso= -0.223
J[12,15](SD) 0.034 -0.023 0.003 iso= 0.004
J[12,15](SD/FC) 0.143 -0.028 -0.115 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,15](Total) 0.251 -0.475 -0.506 iso= -0.243
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5479
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.1914 -1.6844 -1.2111
-0.3397 2.4922 -0.0717
3.1641 -1.7280 1.4996
Paramagnetic contribution to J (Hz):
-1.6314 1.4409 1.5110
0.1497 -2.8055 0.0048
-2.8322 1.6415 -1.7404
Fermi-contact contribution to J (Hz):
0.1338 0.0000 0.0000
0.0000 0.1338 0.0000
0.0000 0.0000 0.1338
Spin-dipolar contribution to J (Hz):
-0.0002 0.0029 0.0997
-0.0737 -0.0583 -0.0567
-0.0436 0.0001 0.0326
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1218 -0.3309 0.3296
-0.3309 -0.0467 -0.2349
0.3296 -0.2349 -0.0753
Total spin-spin coupling tensor J (Hz):
0.8154 -0.5715 0.7293
-0.5946 -0.2844 -0.3585
0.6180 -0.3214 -0.1497
Diagonalized JT*J matrix:
J[12,16](DSO) 1.068 1.429 3.686 iso= 2.061
J[12,16](PSO) -1.360 -1.790 -3.028 iso= -2.059
J[12,16](FC) 0.134 0.134 0.134 iso= 0.134
J[12,16](SD) -0.015 -0.063 0.052 iso= -0.009
J[12,16](SD/FC) -0.303 -0.271 0.574 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,16](Total) -0.476 -0.561 1.419 iso= 0.127
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0732
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.1209 -0.6071 -0.9070
1.5465 -0.1438 -0.5692
1.1611 -0.0313 -0.3065
Paramagnetic contribution to J (Hz):
-0.9534 0.6931 0.9031
-1.4678 0.0700 0.5691
-1.1384 0.0468 0.2426
Fermi-contact contribution to J (Hz):
-0.0129 0.0000 0.0000
0.0000 -0.0129 0.0000
0.0000 0.0000 -0.0129
Spin-dipolar contribution to J (Hz):
-0.0033 -0.0200 0.0175
0.0283 0.0109 -0.0334
-0.0233 -0.0166 0.0136
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0809 0.0299 0.0320
0.0299 -0.0338 0.0061
0.0320 0.0061 -0.0470
Total spin-spin coupling tensor J (Hz):
0.2324 0.0958 0.0456
0.1369 -0.1096 -0.0274
0.0314 0.0050 -0.1103
Diagonalized JT*J matrix:
J[12,17](DSO) 0.013 -0.575 1.233 iso= 0.224
J[12,17](PSO) -0.088 0.494 -1.047 iso= -0.214
J[12,17](FC) -0.013 -0.013 -0.013 iso= -0.013
J[12,17](SD) 0.036 -0.012 -0.003 iso= 0.007
J[12,17](SD/FC) -0.048 -0.043 0.091 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,17](Total) -0.101 -0.149 0.262 iso= 0.004
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7463
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.0050 -0.6130 -0.7227
-0.7836 -0.8093 1.1662
-1.0724 1.2716 -0.1067
Paramagnetic contribution to J (Hz):
2.0002 0.5485 0.6265
0.7157 0.7918 -1.1043
0.9782 -1.2043 0.1300
Fermi-contact contribution to J (Hz):
0.0223 0.0000 0.0000
0.0000 0.0223 0.0000
0.0000 0.0000 0.0223
Spin-dipolar contribution to J (Hz):
0.0049 0.0121 0.0056
0.0000 0.0037 0.0055
-0.0053 0.0030 0.0193
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1803 0.0489 0.0578
0.0489 0.0926 -0.0007
0.0578 -0.0007 0.0877
Total spin-spin coupling tensor J (Hz):
-0.1578 -0.0034 -0.0329
-0.0190 0.1011 0.0666
-0.0418 0.0696 0.1525
Diagonalized JT*J matrix:
J[12,21](DSO) -1.736 -2.386 1.201 iso= -0.974
J[12,21](PSO) 1.671 2.323 -1.073 iso= 0.974
J[12,21](FC) 0.022 0.022 0.022 iso= 0.022
J[12,21](SD) 0.006 0.007 0.015 iso= 0.009
J[12,21](SD/FC) 0.091 -0.116 0.025 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,21](Total) 0.054 -0.149 0.191 iso= 0.032
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4649
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.1851 0.9063 1.2504
-3.3864 1.7128 -2.6897
-1.3482 0.4281 1.0308
Paramagnetic contribution to J (Hz):
-1.9151 -1.5495 -1.1536
2.7718 -1.6791 2.4992
1.4415 -0.6207 -1.4513
Fermi-contact contribution to J (Hz):
-0.4669 0.0000 0.0000
0.0000 -0.4669 0.0000
0.0000 0.0000 -0.4669
Spin-dipolar contribution to J (Hz):
0.0866 -0.0826 0.0149
0.0105 0.1105 0.0693
0.0765 0.0064 0.0422
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.2301 -0.4912 -0.0127
-0.4912 0.0368 -0.2759
-0.0127 -0.2759 -0.2668
Total spin-spin coupling tensor J (Hz):
0.1198 -1.2170 0.0990
-1.0953 -0.2859 -0.3971
0.1571 -0.4620 -1.1119
Diagonalized JT*J matrix:
J[12,22](DSO) 1.642 3.285 0.002 iso= 1.643
J[12,22](PSO) -2.021 -2.531 -0.494 iso= -1.682
J[12,22](FC) -0.467 -0.467 -0.467 iso= -0.467
J[12,22](SD) -0.008 0.128 0.119 iso= 0.080
J[12,22](SD/FC) -0.112 0.606 -0.494 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,22](Total) -0.966 1.021 -1.333 iso= -0.426
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7557
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.1433 0.3248 2.3384
-1.0607 -2.9177 -1.0745
1.2011 -0.0543 -1.7310
Paramagnetic contribution to J (Hz):
-0.0647 -0.4521 -2.2605
0.8897 2.7806 0.9637
-1.1605 -0.0254 1.5724
Fermi-contact contribution to J (Hz):
-0.0730 0.0000 0.0000
0.0000 -0.0730 0.0000
0.0000 0.0000 -0.0730
Spin-dipolar contribution to J (Hz):
-0.0043 -0.0566 -0.0382
0.0501 0.0183 0.0408
0.0192 -0.0265 0.0043
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1682 0.1457 -0.2617
0.1457 0.0565 -0.0744
-0.2617 -0.0744 0.1118
Total spin-spin coupling tensor J (Hz):
-0.1669 -0.0382 -0.2219
0.0248 -0.1354 -0.1444
-0.2019 -0.1805 -0.1156
Diagonalized JT*J matrix:
J[12,23](DSO) -2.350 -1.563 -0.593 iso= -1.502
J[12,23](PSO) 2.236 1.632 0.420 iso= 1.429
J[12,23](FC) -0.073 -0.073 -0.073 iso= -0.073
J[12,23](SD) 0.006 0.013 0.000 iso= 0.006
J[12,23](SD/FC) 0.276 -0.116 -0.160 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,23](Total) 0.095 -0.107 -0.406 iso= -0.139
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7796
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-4.3460 5.4668 -1.3735
3.1634 7.3373 -3.2041
1.7811 6.9246 -7.0231
Paramagnetic contribution to J (Hz):
3.4399 -4.1763 1.5386
-2.0328 -5.0227 3.1545
-1.4177 -6.2536 6.5270
Fermi-contact contribution to J (Hz):
-13.0434 0.0000 0.0000
0.0000 -13.0434 0.0000
0.0000 0.0000 -13.0434
Spin-dipolar contribution to J (Hz):
-0.1675 0.3272 0.0485
0.1780 0.6038 -0.5328
0.3394 0.3492 0.8434
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
3.4601 -1.4469 -1.1911
-1.4469 -0.8214 0.6061
-1.1911 0.6061 -2.6387
Total spin-spin coupling tensor J (Hz):
-10.6569 0.1707 -0.9775
-0.1383 -10.9464 0.0238
-0.4883 1.6264 -15.3348
Diagonalized JT*J matrix:
J[13,14](DSO) -5.637 8.903 -7.297 iso= -1.344
J[13,14](PSO) 4.305 -6.151 6.790 iso= 1.648
J[13,14](FC) -13.043 -13.043 -13.043 iso= -13.043
J[13,14](SD) -0.281 0.672 0.888 iso= 0.427
J[13,14](SD/FC) 4.150 -1.226 -2.924 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,14](Total) -10.506 -10.846 -15.586 iso= -12.313
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0796
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.3847 -1.1114 0.8527
-1.6755 0.7552 -3.6675
1.0070 -3.1083 -2.4516
Paramagnetic contribution to J (Hz):
5.1839 0.8489 -0.6510
1.3600 -0.4995 3.3126
-0.7983 2.7481 2.3646
Fermi-contact contribution to J (Hz):
13.0225 0.0000 0.0000
0.0000 13.0225 0.0000
0.0000 0.0000 13.0225
Spin-dipolar contribution to J (Hz):
0.0294 0.0388 -0.0268
0.0346 0.0172 0.0264
-0.0362 0.0163 0.0392
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.5980 0.5493 -0.4287
0.5493 0.4071 0.0778
-0.4287 0.0778 0.1908
Total spin-spin coupling tensor J (Hz):
12.2531 0.3255 -0.2538
0.2684 13.7024 -0.2507
-0.2562 -0.2660 13.1655
Diagonalized JT*J matrix:
J[13,15](DSO) -4.141 -4.563 1.623 iso= -2.360
J[13,15](PSO) 4.143 4.248 -1.342 iso= 2.350
J[13,15](FC) 13.022 13.022 13.022 iso= 13.022
J[13,15](SD) 0.005 0.054 0.026 iso= 0.029
J[13,15](SD/FC) -0.876 0.315 0.562 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,15](Total) 12.153 13.077 13.891 iso= 13.040
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.4992
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.6574 -0.8632 0.5876
-0.1115 -1.9850 -0.1201
1.9474 -2.3721 1.9628
Paramagnetic contribution to J (Hz):
2.5799 0.8325 -0.4382
0.0664 1.7924 0.0471
-1.7433 2.3352 -1.7593
Fermi-contact contribution to J (Hz):
-0.1969 0.0000 0.0000
0.0000 -0.1969 0.0000
0.0000 0.0000 -0.1969
Spin-dipolar contribution to J (Hz):
0.0035 -0.0238 -0.0768
0.0020 -0.0167 0.0410
0.0034 -0.0066 -0.0331
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0512 0.0299 -0.2696
0.0299 0.1134 -0.0301
-0.2696 -0.0301 -0.0621
Total spin-spin coupling tensor J (Hz):
-0.3221 -0.0247 -0.1971
-0.0132 -0.2928 -0.0622
-0.0621 -0.0736 -0.0885
Diagonalized JT*J matrix:
J[13,16](DSO) -0.224 -1.513 -0.943 iso= -0.893
J[13,16](PSO) 0.195 1.385 1.033 iso= 0.871
J[13,16](FC) -0.197 -0.197 -0.197 iso= -0.197
J[13,16](SD) 0.002 -0.009 -0.039 iso= -0.015
J[13,16](SD/FC) 0.195 0.052 -0.246 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,16](Total) -0.029 -0.282 -0.393 iso= -0.234
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0324
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.2776 -0.7038 1.4307
1.4992 -1.4761 1.3916
1.6705 -0.3154 0.1737
Paramagnetic contribution to J (Hz):
0.3294 0.7446 -1.3309
-1.4294 1.4096 -1.3019
-1.5367 0.3645 -0.2129
Fermi-contact contribution to J (Hz):
0.2102 0.0000 0.0000
0.0000 0.2102 0.0000
0.0000 0.0000 0.2102
Spin-dipolar contribution to J (Hz):
0.0295 0.0292 -0.0645
-0.0284 -0.0286 -0.0089
0.0363 0.0052 -0.0080
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1384 -0.0287 0.0126
-0.0287 0.0390 -0.0023
0.0126 -0.0023 0.0993
Total spin-spin coupling tensor J (Hz):
0.1531 0.0413 0.0479
0.0126 0.1541 0.0784
0.1827 0.0519 0.2623
Diagonalized JT*J matrix:
J[13,17](DSO) -1.653 -1.557 1.630 iso= -0.527
J[13,17](PSO) 1.539 1.471 -1.484 iso= 0.509
J[13,17](FC) 0.210 0.210 0.210 iso= 0.210
J[13,17](SD) 0.018 -0.016 -0.009 iso= -0.002
J[13,17](SD/FC) -0.031 0.024 0.007 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,17](Total) 0.083 0.132 0.354 iso= 0.190
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8705
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.2348 -0.6212 0.8580
2.2205 -0.6434 0.5530
-0.6560 -0.0414 -0.7239
Paramagnetic contribution to J (Hz):
-1.0760 0.7072 -0.8349
-2.0922 0.5852 -0.5612
0.6293 0.0193 0.6147
Fermi-contact contribution to J (Hz):
-0.0572 0.0000 0.0000
0.0000 -0.0572 0.0000
0.0000 0.0000 -0.0572
Spin-dipolar contribution to J (Hz):
0.0051 0.0262 0.0728
-0.0005 -0.0132 0.0088
-0.0278 -0.0063 0.0126
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0101 0.0197 -0.0762
0.0197 0.0056 0.0221
-0.0762 0.0221 0.0046
Total spin-spin coupling tensor J (Hz):
0.0966 0.1319 0.0197
0.1476 -0.1231 0.0228
-0.1307 -0.0062 -0.1492
Diagonalized JT*J matrix:
J[13,18](DSO) -0.219 -0.508 0.595 iso= -0.044
J[13,18](PSO) 0.203 0.451 -0.531 iso= 0.041
J[13,18](FC) -0.057 -0.057 -0.057 iso= -0.057
J[13,18](SD) -0.008 -0.011 0.024 iso= 0.002
J[13,18](SD/FC) 0.066 0.013 -0.079 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,18](Total) -0.015 -0.112 -0.048 iso= -0.059
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6033
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.0164 -1.4185 0.3815
0.0275 -0.5604 0.0065
-2.6811 1.1533 -0.3571
Paramagnetic contribution to J (Hz):
-0.8363 1.3704 -0.4929
-0.0611 0.4088 0.0107
2.5117 -1.1246 0.3070
Fermi-contact contribution to J (Hz):
0.1980 0.0000 0.0000
0.0000 0.1980 0.0000
0.0000 0.0000 0.1980
Spin-dipolar contribution to J (Hz):
-0.0460 -0.0476 0.0736
0.0034 -0.0312 -0.0398
0.0004 -0.0089 0.0030
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1107 0.0144 -0.0041
0.0144 0.0112 0.0197
-0.0041 0.0197 0.0995
Total spin-spin coupling tensor J (Hz):
0.2213 -0.0812 -0.0419
-0.0158 0.0264 -0.0028
-0.1730 0.0395 0.2503
Diagonalized JT*J matrix:
J[13,19](DSO) -0.792 -0.973 1.863 iso= 0.033
J[13,19](PSO) 0.652 0.867 -1.639 iso= -0.040
J[13,19](FC) 0.198 0.198 0.198 iso= 0.198
J[13,19](SD) -0.050 0.036 -0.060 iso= -0.025
J[13,19](SD/FC) 0.009 0.007 -0.017 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,19](Total) 0.018 0.135 0.345 iso= 0.166
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8600
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.9591 -2.7626 1.2030
-2.1448 -0.6027 -0.8201
0.4024 -0.2232 -2.9140
Paramagnetic contribution to J (Hz):
1.0831 2.5353 -1.1874
1.9460 0.5885 0.8290
-0.3854 0.2290 2.7482
Fermi-contact contribution to J (Hz):
-0.8807 0.0000 0.0000
0.0000 -0.8807 0.0000
0.0000 0.0000 -0.8807
Spin-dipolar contribution to J (Hz):
-0.0086 0.0062 -0.0288
0.0199 0.0033 0.0000
0.0135 -0.0202 0.0071
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0743 0.1734 -0.0485
0.1734 -0.0660 0.1582
-0.0485 0.1582 0.1404
Total spin-spin coupling tensor J (Hz):
-0.8395 -0.0477 -0.0617
-0.0055 -0.9575 0.1672
-0.0180 0.1438 -0.8989
Diagonalized JT*J matrix:
J[13,20](DSO) -1.368 -2.163 -0.945 iso= -1.492
J[13,20](PSO) 1.422 2.130 0.868 iso= 1.473
J[13,20](FC) -0.881 -0.881 -0.881 iso= -0.881
J[13,20](SD) -0.007 -0.005 0.014 iso= 0.001
J[13,20](SD/FC) 0.088 0.055 -0.143 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,20](Total) -0.746 -0.864 -1.087 iso= -0.899
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.9641
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.0877 -1.4148 0.9229
-1.8285 2.7700 -0.6205
-1.8037 2.9237 -0.9809
Paramagnetic contribution to J (Hz):
1.0912 1.0579 -1.0642
1.4914 -2.6361 0.7755
1.6448 -2.7563 0.7662
Fermi-contact contribution to J (Hz):
-0.3892 0.0000 0.0000
0.0000 -0.3892 0.0000
0.0000 0.0000 -0.3892
Spin-dipolar contribution to J (Hz):
0.0007 -0.0221 -0.0272
-0.0138 0.0478 0.0155
-0.0076 0.0282 0.0060
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2060 0.0594 0.0284
0.0594 0.2612 0.1297
0.0284 0.1297 -0.0551
Total spin-spin coupling tensor J (Hz):
-0.5910 -0.3196 -0.1401
-0.2916 0.0537 0.3002
-0.1381 0.3253 -0.6530
Diagonalized JT*J matrix:
J[13,21](DSO) 3.600 -1.617 -1.281 iso= 0.234
J[13,21](PSO) -3.164 1.381 1.004 iso= -0.260
J[13,21](FC) -0.389 -0.389 -0.389 iso= -0.389
J[13,21](SD) 0.065 -0.002 -0.009 iso= 0.018
J[13,21](SD/FC) 0.184 -0.082 -0.102 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,21](Total) 0.296 -0.709 -0.778 iso= -0.397
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7562
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.0680 0.9173 -0.8841
-1.6803 -0.3584 1.4722
-1.1876 -0.1430 0.9580
Paramagnetic contribution to J (Hz):
-0.0033 -1.0402 0.7457
1.5458 0.2944 -1.3922
1.0746 0.2473 -0.9788
Fermi-contact contribution to J (Hz):
0.1324 0.0000 0.0000
0.0000 0.1324 0.0000
0.0000 0.0000 0.1324
Spin-dipolar contribution to J (Hz):
0.0210 0.0124 0.0040
-0.0336 0.0272 -0.0055
-0.0303 -0.0252 -0.0166
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0287 0.0435 -0.0793
0.0435 -0.0501 0.0285
-0.0793 0.0285 0.0788
Total spin-spin coupling tensor J (Hz):
0.1894 -0.0670 -0.2138
-0.1247 0.0455 0.1030
-0.2227 0.1076 0.1738
Diagonalized JT*J matrix:
J[13,22](DSO) -0.502 -0.589 1.758 iso= 0.223
J[13,22](PSO) 0.369 0.481 -1.538 iso= -0.229
J[13,22](FC) 0.132 0.132 0.132 iso= 0.132
J[13,22](SD) 0.002 0.013 0.016 iso= 0.011
J[13,22](SD/FC) -0.008 -0.072 0.080 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,22](Total) -0.006 -0.034 0.449 iso= 0.136
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3957
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.8722 0.5916 -1.2927
-0.7584 -1.2776 0.5385
0.4894 -0.1739 -1.1188
Paramagnetic contribution to J (Hz):
-0.7541 -0.6637 1.2426
0.6895 1.2085 -0.5235
-0.4982 0.1923 1.0568
Fermi-contact contribution to J (Hz):
0.2033 0.0000 0.0000
0.0000 0.2033 0.0000
0.0000 0.0000 0.2033
Spin-dipolar contribution to J (Hz):
0.0037 -0.0072 -0.0103
0.0156 0.0405 0.0243
-0.0249 0.0302 0.0048
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0388 0.0689 0.0455
0.0689 -0.0258 -0.0376
0.0455 -0.0376 -0.0130
Total spin-spin coupling tensor J (Hz):
0.3638 -0.0105 -0.0149
0.0156 0.1489 0.0017
0.0117 0.0110 0.1330
Diagonalized JT*J matrix:
J[13,23](DSO) -1.267 -1.156 0.899 iso= -0.508
J[13,23](PSO) 1.194 1.095 -0.777 iso= 0.504
J[13,23](FC) 0.203 0.203 0.203 iso= 0.203
J[13,23](SD) -0.009 0.053 0.005 iso= 0.016
J[13,23](SD/FC) 0.010 -0.044 0.034 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,23](Total) 0.131 0.151 0.364 iso= 0.215
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4837
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.4568 1.0840 2.1260
-3.6471 -1.8762 -4.3440
3.2434 0.7667 2.6736
Paramagnetic contribution to J (Hz):
0.5475 -1.2943 -1.5628
3.3534 1.6027 4.0319
-2.6608 -1.0505 -2.4374
Fermi-contact contribution to J (Hz):
4.0870 0.0000 0.0000
0.0000 4.0870 0.0000
0.0000 0.0000 4.0870
Spin-dipolar contribution to J (Hz):
0.1009 -0.0550 0.0737
0.0239 0.1247 -0.0740
0.1150 0.0162 0.0648
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2830 0.0229 0.1268
0.0229 -0.1692 -0.0970
0.1268 -0.0970 0.4522
Total spin-spin coupling tensor J (Hz):
3.9956 -0.2424 0.7637
-0.2468 3.7690 -0.4831
0.8244 -0.3645 4.8402
Diagonalized JT*J matrix:
J[14,15](DSO) -1.968 -2.603 4.911 iso= 0.114
J[14,15](PSO) 1.591 2.200 -4.078 iso= -0.096
J[14,15](FC) 4.087 4.087 4.087 iso= 4.087
J[14,15](SD) 0.006 0.112 0.173 iso= 0.097
J[14,15](SD/FC) -0.198 -0.168 0.366 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,15](Total) 3.518 3.628 5.459 iso= 4.202
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0509
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.6077 0.6464 0.9294
0.3613 -2.3184 0.4367
2.3664 1.7232 0.5354
Paramagnetic contribution to J (Hz):
2.5674 -0.5853 -0.7571
-0.3049 2.2169 -0.3698
-2.2163 -1.6467 -0.4183
Fermi-contact contribution to J (Hz):
-0.1107 0.0000 0.0000
0.0000 -0.1107 0.0000
0.0000 0.0000 -0.1107
Spin-dipolar contribution to J (Hz):
0.0017 0.0143 -0.0468
-0.0038 0.0118 -0.0422
0.0144 0.0583 -0.0113
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0218 -0.0715 -0.1756
-0.0715 0.1458 -0.0520
-0.1756 -0.0520 -0.1240
Total spin-spin coupling tensor J (Hz):
-0.1711 0.0039 -0.0501
-0.0190 -0.0545 -0.0274
-0.0111 0.0828 -0.1290
Diagonalized JT*J matrix:
J[14,16](DSO) -0.974 -2.946 -0.471 iso= -1.464
J[14,16](PSO) 0.954 2.822 0.590 iso= 1.455
J[14,16](FC) -0.111 -0.111 -0.111 iso= -0.111
J[14,16](SD) 0.013 0.010 -0.021 iso= 0.001
J[14,16](SD/FC) 0.068 0.104 -0.172 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,16](Total) -0.049 -0.121 -0.184 iso= -0.118
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1946
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.7317 1.0083 0.7322
0.5313 -0.6821 0.1280
-2.1838 -0.9759 -1.2199
Paramagnetic contribution to J (Hz):
-0.6109 -0.9178 -0.7988
-0.4751 0.6013 -0.1395
2.0863 0.9468 1.1657
Fermi-contact contribution to J (Hz):
-0.0222 0.0000 0.0000
0.0000 -0.0222 0.0000
0.0000 0.0000 -0.0222
Spin-dipolar contribution to J (Hz):
-0.0220 0.0163 0.0447
-0.0057 -0.0235 0.0261
-0.0152 -0.0307 0.0005
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0920 0.0066 0.0325
0.0066 0.0914 0.0146
0.0325 0.0146 0.0006
Total spin-spin coupling tensor J (Hz):
-0.0155 0.1134 0.0106
0.0572 -0.0352 0.0293
-0.0802 -0.0452 -0.0752
Diagonalized JT*J matrix:
J[14,19](DSO) 0.456 -0.938 -0.689 iso= -0.390
J[14,19](PSO) -0.350 0.858 0.649 iso= 0.385
J[14,19](FC) -0.022 -0.022 -0.022 iso= -0.022
J[14,19](SD) -0.020 -0.016 -0.009 iso= -0.015
J[14,19](SD/FC) -0.063 -0.001 0.064 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,19](Total) 0.000 -0.119 -0.007 iso= -0.042
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.6536
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.3679 0.7612 1.7595
-2.3013 -2.2605 -0.8570
0.5736 -0.1258 -2.0317
Paramagnetic contribution to J (Hz):
-1.0847 -0.8826 -1.7144
2.2117 2.1103 0.8394
-0.5305 0.1008 1.8570
Fermi-contact contribution to J (Hz):
-0.4434 0.0000 0.0000
0.0000 -0.4434 0.0000
0.0000 0.0000 -0.4434
Spin-dipolar contribution to J (Hz):
-0.0175 0.0146 -0.0107
-0.0012 0.0083 -0.0075
0.0086 -0.0055 -0.0224
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1534 -0.0924 -0.1288
-0.0924 0.1236 -0.1739
-0.1288 -0.1739 0.0299
Total spin-spin coupling tensor J (Hz):
-0.3312 -0.1991 -0.0944
-0.1832 -0.4618 -0.1991
-0.0772 -0.2044 -0.6107
Diagonalized JT*J matrix:
J[14,20](DSO) 0.956 -2.017 -1.864 iso= -0.975
J[14,20](PSO) -0.741 1.910 1.713 iso= 0.961
J[14,20](FC) -0.443 -0.443 -0.443 iso= -0.443
J[14,20](SD) -0.013 -0.005 -0.014 iso= -0.011
J[14,20](SD/FC) 0.054 0.158 -0.212 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,20](Total) -0.187 -0.396 -0.820 iso= -0.468
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4089
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.3589 1.1500 1.4221
-2.6546 1.6438 -0.8382
-3.5472 -0.5852 1.1556
Paramagnetic contribution to J (Hz):
-2.6816 -1.4113 -1.7181
2.3023 -1.9660 0.9234
3.1773 0.6901 -1.4883
Fermi-contact contribution to J (Hz):
-0.2676 0.0000 0.0000
0.0000 -0.2676 0.0000
0.0000 0.0000 -0.2676
Spin-dipolar contribution to J (Hz):
0.0571 -0.0677 -0.1046
0.0613 0.0026 0.0210
0.0856 0.0220 0.0113
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.6015 -0.2914 -0.4462
-0.2914 -0.2304 -0.1159
-0.4462 -0.1159 -0.3711
Total spin-spin coupling tensor J (Hz):
1.0684 -0.6204 -0.8468
-0.5824 -0.8176 -0.0097
-0.7305 0.0109 -0.9600
Diagonalized JT*J matrix:
J[14,21](DSO) 2.126 0.560 3.472 iso= 2.053
J[14,21](PSO) -2.540 -0.844 -2.751 iso= -2.045
J[14,21](FC) -0.268 -0.268 -0.268 iso= -0.268
J[14,21](SD) -0.013 0.030 0.054 iso= 0.024
J[14,21](SD/FC) -0.166 -0.513 0.680 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,21](Total) -0.862 -1.035 1.187 iso= -0.236
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5060
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.1278 -0.5720 -0.8017
-0.6991 0.0276 1.6063
-0.4730 0.9987 -0.8264
Paramagnetic contribution to J (Hz):
2.1128 0.4823 0.7435
0.6194 0.0224 -1.5209
0.4269 -0.9164 0.7957
Fermi-contact contribution to J (Hz):
0.0416 0.0000 0.0000
0.0000 0.0416 0.0000
0.0000 0.0000 0.0416
Spin-dipolar contribution to J (Hz):
-0.0226 -0.0029 -0.0134
0.0191 -0.0145 0.0070
0.0511 -0.0040 0.0114
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1377 0.1001 -0.0006
0.1001 0.0509 0.0491
-0.0006 0.0491 0.0868
Total spin-spin coupling tensor J (Hz):
-0.1337 0.0075 -0.0722
0.0394 0.1281 0.1415
0.0044 0.1274 0.1092
Diagonalized JT*J matrix:
J[14,22](DSO) -1.766 -1.285 0.125 iso= -0.976
J[14,22](PSO) 1.686 1.341 -0.096 iso= 0.977
J[14,22](FC) 0.042 0.042 0.042 iso= 0.042
J[14,22](SD) -0.012 -0.024 0.010 iso= -0.009
J[14,22](SD/FC) 0.045 -0.180 0.135 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,22](Total) -0.005 -0.107 0.215 iso= 0.035
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6557
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.3803 -1.6078 -1.3789
-0.4374 -0.3453 0.7619
0.3456 -0.2303 -1.3102
Paramagnetic contribution to J (Hz):
0.4526 1.5063 1.3551
0.3604 0.3497 -0.7335
-0.3808 0.2582 1.2449
Fermi-contact contribution to J (Hz):
0.0297 0.0000 0.0000
0.0000 0.0297 0.0000
0.0000 0.0000 0.0297
Spin-dipolar contribution to J (Hz):
-0.0119 0.0320 0.0141
0.0051 -0.0178 -0.0032
-0.0083 -0.0337 -0.0345
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0144 0.0044 0.0013
0.0044 0.0111 -0.0124
0.0013 -0.0124 0.0033
Total spin-spin coupling tensor J (Hz):
0.0759 -0.0650 -0.0084
-0.0676 0.0274 0.0128
-0.0422 -0.0181 -0.0667
Diagonalized JT*J matrix:
J[14,23](DSO) -1.235 -1.310 0.509 iso= -0.679
J[14,23](PSO) 1.168 1.256 -0.377 iso= 0.682
J[14,23](FC) 0.030 0.030 0.030 iso= 0.030
J[14,23](SD) 0.004 -0.039 -0.029 iso= -0.021
J[14,23](SD/FC) 0.016 -0.004 -0.012 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,23](Total) -0.017 -0.067 0.121 iso= 0.012
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4836
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.1868 -0.0748 -0.3670
0.5150 1.9985 -0.1045
1.8324 6.8339 -0.0721
Paramagnetic contribution to J (Hz):
0.8164 0.3150 0.5082
-0.3164 -1.6699 0.6713
-1.6676 -6.1982 0.2245
Fermi-contact contribution to J (Hz):
6.5079 0.0000 0.0000
0.0000 6.5079 0.0000
0.0000 0.0000 6.5079
Spin-dipolar contribution to J (Hz):
0.0880 0.0455 -0.0133
0.1723 0.2627 -0.0707
-0.0178 0.1053 0.2568
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0320 -0.3802 -0.2439
-0.3802 -0.1730 0.2706
-0.2439 0.2706 0.2052
Total spin-spin coupling tensor J (Hz):
6.1935 -0.0944 -0.1161
-0.0093 6.9262 0.7667
-0.0969 1.0116 7.1223
Diagonalized JT*J matrix:
J[15,16](DSO) -1.890 -1.477 4.107 iso= 0.247
J[15,16](PSO) 1.492 1.193 -3.314 iso= -0.210
J[15,16](FC) 6.508 6.508 6.508 iso= 6.508
J[15,16](SD) 0.148 0.192 0.268 iso= 0.203
J[15,16](SD/FC) -0.142 -0.215 0.357 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,16](Total) 6.115 6.201 7.926 iso= 6.747
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2590
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.1053 1.8566 -0.2051
1.1973 0.3592 -0.4077
0.8364 1.7132 -2.9624
Paramagnetic contribution to J (Hz):
2.0728 -1.7510 0.2169
-1.0809 -0.2475 0.4629
-0.7947 -1.6582 2.8602
Fermi-contact contribution to J (Hz):
-0.5512 0.0000 0.0000
0.0000 -0.5512 0.0000
0.0000 0.0000 -0.5512
Spin-dipolar contribution to J (Hz):
0.0079 0.0134 0.0101
0.0084 0.0267 0.0415
-0.0354 0.0019 0.0564
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0965 -0.1143 -0.1375
-0.1143 -0.1338 -0.1891
-0.1375 -0.1891 0.0372
Total spin-spin coupling tensor J (Hz):
-0.4793 0.0047 -0.1156
0.0105 -0.5466 -0.0924
-0.1312 -0.1322 -0.5599
Diagonalized JT*J matrix:
J[15,17](DSO) -1.890 -2.320 -0.499 iso= -1.569
J[15,17](PSO) 1.857 2.251 0.577 iso= 1.562
J[15,17](FC) -0.551 -0.551 -0.551 iso= -0.551
J[15,17](SD) 0.036 0.000 0.054 iso= 0.030
J[15,17](SD/FC) 0.189 0.095 -0.284 iso= -0.000
--------------- --------------- --------------- ---------------
J[15,17](Total) -0.358 -0.525 -0.703 iso= -0.529
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9778
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.0579 1.6410 -0.7111
1.1389 -0.4650 -1.1247
-0.4014 -0.9760 -2.4681
Paramagnetic contribution to J (Hz):
2.0320 -1.5756 0.7013
-1.0784 0.4816 1.0941
0.3842 0.9418 2.3976
Fermi-contact contribution to J (Hz):
0.1395 0.0000 0.0000
0.0000 0.1395 0.0000
0.0000 0.0000 0.1395
Spin-dipolar contribution to J (Hz):
0.0017 0.0028 0.0312
-0.0247 -0.0042 0.0425
-0.0085 -0.0265 -0.0032
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0234 -0.1389 0.0550
-0.1389 -0.0265 -0.0531
0.0550 -0.0531 0.0030
Total spin-spin coupling tensor J (Hz):
0.1388 -0.0707 0.0764
-0.1030 0.1255 -0.0411
0.0292 -0.1138 0.0687
Diagonalized JT*J matrix:
J[15,18](DSO) -2.853 0.158 -2.296 iso= -1.664
J[15,18](PSO) 2.771 -0.099 2.240 iso= 1.637
J[15,18](FC) 0.140 0.140 0.140 iso= 0.140
J[15,18](SD) -0.001 -0.013 0.009 iso= -0.002
J[15,18](SD/FC) -0.034 -0.137 0.170 iso= -0.000
--------------- --------------- --------------- ---------------
J[15,18](Total) 0.022 0.048 0.262 iso= 0.111
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3804
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.0929 1.4215 -1.1770
0.3853 -2.1015 -0.7184
-1.4718 -2.4194 -0.7023
Paramagnetic contribution to J (Hz):
2.0825 -1.3292 1.0812
-0.3227 2.0648 0.6231
1.3559 2.2944 0.7707
Fermi-contact contribution to J (Hz):
0.8831 0.0000 0.0000
0.0000 0.8831 0.0000
0.0000 0.0000 0.8831
Spin-dipolar contribution to J (Hz):
-0.0192 -0.0258 0.0251
-0.0484 -0.0480 0.0420
0.0135 -0.0629 -0.0404
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1076 0.0523 0.3491
0.0523 0.0984 0.1815
0.3491 0.1815 -0.2060
Total spin-spin coupling tensor J (Hz):
0.9612 0.1188 0.2784
0.0665 0.8968 0.1282
0.2467 -0.0064 0.7051
Diagonalized JT*J matrix:
J[15,19](DSO) 0.291 -2.329 -2.859 iso= -1.632
J[15,19](PSO) -0.135 2.269 2.784 iso= 1.639
J[15,19](FC) 0.883 0.883 0.883 iso= 0.883
J[15,19](SD) -0.053 -0.016 -0.039 iso= -0.036
J[15,19](SD/FC) -0.444 0.044 0.400 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,19](Total) 0.542 0.851 1.170 iso= 0.854
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3895
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.4605 3.5762 -4.1920
-2.0687 -2.1777 2.1955
-0.5109 -1.3605 0.2854
Paramagnetic contribution to J (Hz):
-2.9374 -3.5535 3.5162
2.0345 1.7215 -2.1516
-0.1316 1.3135 -0.3275
Fermi-contact contribution to J (Hz):
10.7625 0.0000 0.0000
0.0000 10.7625 0.0000
0.0000 0.0000 10.7625
Spin-dipolar contribution to J (Hz):
0.1602 -0.0196 -0.0994
-0.1018 0.1480 -0.1540
-0.0741 0.0249 0.1222
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.5373 0.1350 -0.3211
0.1350 -0.4608 -0.0225
-0.3211 -0.0225 -0.0762
Total spin-spin coupling tensor J (Hz):
11.9831 0.1381 -1.0964
-0.0011 9.9935 -0.1326
-1.0377 -0.0445 10.7664
Diagonalized JT*J matrix:
J[15,20](DSO) -1.789 -1.368 4.726 iso= 0.523
J[15,20](PSO) 1.334 0.897 -3.775 iso= -0.514
J[15,20](FC) 10.762 10.762 10.762 iso= 10.762
J[15,20](SD) 0.105 0.102 0.224 iso= 0.143
J[15,20](SD/FC) -0.433 -0.236 0.670 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,20](Total) 9.979 10.157 12.607 iso= 10.914
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5837
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.1858 0.6481 0.2177
-0.9356 -2.9090 1.9514
-2.3179 -4.0253 4.0721
Paramagnetic contribution to J (Hz):
1.8912 -0.5881 -0.5833
0.9230 2.5373 -1.9965
1.9517 3.9121 -3.4266
Fermi-contact contribution to J (Hz):
0.9151 0.0000 0.0000
0.0000 0.9151 0.0000
0.0000 0.0000 0.9151
Spin-dipolar contribution to J (Hz):
0.0091 -0.0067 -0.0449
0.0998 0.0501 0.0559
-0.0718 -0.0022 0.0973
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1577 -0.0952 0.2311
-0.0952 -0.1138 -0.1869
0.2311 -0.1869 0.2718
Total spin-spin coupling tensor J (Hz):
0.4719 -0.0418 -0.1793
-0.0080 0.4798 -0.1761
-0.2069 -0.3023 1.9297
Diagonalized JT*J matrix:
J[15,21](DSO) -2.991 -2.396 4.365 iso= -0.341
J[15,21](PSO) 2.594 2.055 -3.646 iso= 0.334
J[15,21](FC) 0.915 0.915 0.915 iso= 0.915
J[15,21](SD) 0.067 -0.012 0.102 iso= 0.052
J[15,21](SD/FC) -0.193 -0.061 0.255 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,21](Total) 0.391 0.500 1.990 iso= 0.960
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4704
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.7764 1.5706 -3.3616
3.1130 1.1607 -4.7608
1.1650 0.9562 -2.7907
Paramagnetic contribution to J (Hz):
-0.6707 -0.8791 3.2639
-2.5444 -1.0141 4.4603
-1.5956 -1.6810 1.8395
Fermi-contact contribution to J (Hz):
10.2761 0.0000 0.0000
0.0000 10.2761 0.0000
0.0000 0.0000 10.2761
Spin-dipolar contribution to J (Hz):
-0.0346 0.0298 -0.3255
0.2311 0.0347 -0.3578
0.2180 0.3338 -0.0316
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0819 -0.3117 0.1364
-0.3117 -0.1688 0.1062
0.1364 0.1062 0.2509
Total spin-spin coupling tensor J (Hz):
10.2654 0.4097 -0.2869
0.4881 10.2886 -0.5521
-0.0762 -0.2847 9.5442
Diagonalized JT*J matrix:
J[16,17](DSO) -3.538 -1.311 3.996 iso= -0.285
J[16,17](PSO) 2.391 0.842 -3.078 iso= 0.052
J[16,17](FC) 10.276 10.276 10.276 iso= 10.276
J[16,17](SD) -0.029 -0.146 0.144 iso= -0.011
J[16,17](SD/FC) 0.257 0.216 -0.472 iso= 0.000
--------------- --------------- --------------- ---------------
J[16,17](Total) 9.356 9.876 10.866 iso= 10.033
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3415
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.9824 0.4580 -1.9669
1.0538 -2.1338 -2.4425
-0.9085 -0.6177 -0.8946
Paramagnetic contribution to J (Hz):
1.9548 -0.4190 1.8586
-0.9914 2.0922 2.3231
0.8482 0.5596 0.9084
Fermi-contact contribution to J (Hz):
1.1281 0.0000 0.0000
0.0000 1.1281 0.0000
0.0000 0.0000 1.1281
Spin-dipolar contribution to J (Hz):
0.0241 -0.0136 -0.0765
0.0426 0.0084 -0.0671
0.0446 0.0975 0.0661
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0423 -0.1438 0.1976
-0.1438 0.0974 0.2197
0.1976 0.2197 -0.1397
Total spin-spin coupling tensor J (Hz):
1.1669 -0.1183 0.0128
-0.0389 1.1924 0.0333
0.1820 0.2592 1.0683
Diagonalized JT*J matrix:
J[16,18](DSO) 0.986 -2.869 -3.128 iso= -1.670
J[16,18](PSO) -0.852 2.784 3.024 iso= 1.652
J[16,18](FC) 1.128 1.128 1.128 iso= 1.128
J[16,18](SD) 0.051 0.013 0.034 iso= 0.033
J[16,18](SD/FC) -0.400 0.169 0.231 iso= 0.000
--------------- --------------- --------------- ---------------
J[16,18](Total) 0.912 1.226 1.289 iso= 1.143
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7357
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.3170 -0.7991 -2.6000
-1.0011 -1.2941 3.0746
-0.4267 0.0824 -0.2501
Paramagnetic contribution to J (Hz):
1.2212 0.7445 2.4994
0.9045 1.2507 -2.9140
0.2814 0.0237 0.3214
Fermi-contact contribution to J (Hz):
-2.1008 0.0000 0.0000
0.0000 -2.1008 0.0000
0.0000 0.0000 -2.1008
Spin-dipolar contribution to J (Hz):
-0.0302 -0.0241 0.0488
-0.0186 -0.0428 0.0289
0.0140 -0.1085 -0.0235
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0587 0.4199 0.2356
0.4199 0.3744 -0.0142
0.2356 -0.0142 -0.4330
Total spin-spin coupling tensor J (Hz):
-2.1682 0.3412 0.1837
0.3046 -1.8127 0.1752
0.1043 -0.0166 -2.4860
Diagonalized JT*J matrix:
J[16,20](DSO) -1.929 -2.001 1.068 iso= -0.954
J[16,20](PSO) 1.819 1.876 -0.902 iso= 0.931
J[16,20](FC) -2.101 -2.101 -2.101 iso= -2.101
J[16,20](SD) -0.062 0.020 -0.054 iso= -0.032
J[16,20](SD/FC) 0.673 -0.117 -0.556 iso= 0.000
--------------- --------------- --------------- ---------------
J[16,20](Total) -1.600 -2.323 -2.545 iso= -2.156
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3858
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.2219 0.0445 0.2985
-0.3560 -2.4874 2.1372
-0.4203 0.6862 0.6120
Paramagnetic contribution to J (Hz):
3.1161 -0.0399 -0.2994
0.3341 2.4449 -2.0207
0.4109 -0.6024 -0.4599
Fermi-contact contribution to J (Hz):
1.2002 0.0000 0.0000
0.0000 1.2002 0.0000
0.0000 0.0000 1.2002
Spin-dipolar contribution to J (Hz):
-0.0104 -0.0250 0.0506
-0.0263 -0.0443 0.0077
-0.0230 -0.0515 -0.0436
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0411 0.0281 0.1215
0.0281 0.3096 -0.1859
0.1215 -0.1859 -0.3507
Total spin-spin coupling tensor J (Hz):
1.1251 0.0077 0.1712
-0.0202 1.4230 -0.0617
0.0891 -0.1536 0.9581
Diagonalized JT*J matrix:
J[16,21](DSO) 0.143 -2.319 -2.921 iso= -1.699
J[16,21](PSO) -0.020 2.275 2.846 iso= 1.700
J[16,21](FC) 1.200 1.200 1.200 iso= 1.200
J[16,21](SD) -0.050 -0.021 -0.028 iso= -0.033
J[16,21](SD/FC) -0.401 0.048 0.354 iso= -0.000
--------------- --------------- --------------- ---------------
J[16,21](Total) 0.872 1.184 1.450 iso= 1.169
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8883
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.1946 -0.0583 1.0684
-0.8723 0.4630 -0.9233
-0.4464 0.1056 0.0743
Paramagnetic contribution to J (Hz):
-0.1354 -0.0121 -1.0428
0.8153 -0.4847 0.9035
0.4738 -0.1301 -0.1177
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):
0.0002 0.0016 0.0031
-0.0095 0.0008 -0.0005
-0.0003 0.0023 0.0077
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0036 -0.0170 0.0178
-0.0170 0.0069 -0.0157
0.0178 -0.0157 -0.0032
Total spin-spin coupling tensor J (Hz):
0.0544 -0.0858 0.0464
-0.0835 -0.0155 -0.0361
0.0449 -0.0381 -0.0402
Diagonalized JT*J matrix:
J[16,22](DSO) -0.112 -0.117 0.960 iso= 0.244
J[16,22](PSO) 0.067 0.057 -0.861 iso= -0.246
J[16,22](FC) -0.001 -0.001 -0.001 iso= -0.001
J[16,22](SD) 0.004 -0.001 0.005 iso= 0.003
J[16,22](SD/FC) -0.016 -0.012 0.029 iso= -0.000
--------------- --------------- --------------- ---------------
J[16,22](Total) -0.058 -0.074 0.131 iso= -0.000
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5376
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.4931 -1.3685 -3.0171
-0.2500 -2.6817 -3.8897
0.5887 2.0478 3.3127
Paramagnetic contribution to J (Hz):
1.1310 1.3562 2.7216
0.2538 2.2128 3.7993
-0.9346 -2.2329 -2.4900
Fermi-contact contribution to J (Hz):
5.7130 0.0000 0.0000
0.0000 5.7130 0.0000
0.0000 0.0000 5.7130
Spin-dipolar contribution to J (Hz):
0.0581 0.0585 -0.0919
0.0929 0.1377 -0.1135
0.0487 0.1358 0.1871
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0773 -0.1478 0.1706
-0.1478 -0.0034 -0.1146
0.1706 -0.1146 -0.0738
Total spin-spin coupling tensor J (Hz):
5.4862 -0.1015 -0.2167
-0.0510 5.3784 -0.3186
-0.1266 -0.1639 6.6489
Diagonalized JT*J matrix:
J[17,18](DSO) -3.380 -1.117 3.635 iso= -0.287
J[17,18](PSO) 2.875 0.722 -2.743 iso= 0.285
J[17,18](FC) 5.713 5.713 5.713 iso= 5.713
J[17,18](SD) 0.183 0.011 0.188 iso= 0.128
J[17,18](SD/FC) -0.115 0.195 -0.080 iso= -0.000
--------------- --------------- --------------- ---------------
J[17,18](Total) 5.276 5.525 6.713 iso= 5.838
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3372
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.0380 -0.6144 -0.7302
0.0428 -2.5007 0.6259
0.6598 2.1633 0.4008
Paramagnetic contribution to J (Hz):
2.9489 0.5871 0.7068
-0.0433 2.4407 -0.5691
-0.6405 -2.0401 -0.3033
Fermi-contact contribution to J (Hz):
1.0902 0.0000 0.0000
0.0000 1.0902 0.0000
0.0000 0.0000 1.0902
Spin-dipolar contribution to J (Hz):
0.0110 -0.0226 -0.0744
0.0425 0.0292 -0.0960
0.0155 0.0881 0.0557
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.2224 0.0342 0.0223
0.0342 0.1100 -0.1909
0.0223 -0.1909 -0.3322
Total spin-spin coupling tensor J (Hz):
1.2344 -0.0157 -0.0754
0.0762 1.1695 -0.2300
0.0571 0.0205 0.9111
Diagonalized JT*J matrix:
J[17,19](DSO) 0.946 -2.814 -3.271 iso= -1.713
J[17,19](PSO) -0.809 2.729 3.166 iso= 1.695
J[17,19](FC) 1.090 1.090 1.090 iso= 1.090
J[17,19](SD) 0.047 0.008 0.041 iso= 0.032
J[17,19](SD/FC) -0.399 0.172 0.227 iso= 0.000
--------------- --------------- --------------- ---------------
J[17,19](Total) 0.876 1.186 1.253 iso= 1.105
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2078
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.4112 -1.1373 -0.7112
0.8437 0.5885 2.2766
0.4283 0.6543 -1.5621
Paramagnetic contribution to J (Hz):
2.3061 1.1315 0.7176
-0.8195 -0.5235 -2.1713
-0.3903 -0.5663 1.5098
Fermi-contact contribution to J (Hz):
1.1790 0.0000 0.0000
0.0000 1.1790 0.0000
0.0000 0.0000 1.1790
Spin-dipolar contribution to J (Hz):
-0.0091 0.0343 0.0065
-0.0218 0.0149 0.0318
-0.0010 -0.0691 -0.0039
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0935 -0.0901 0.1369
-0.0901 -0.0081 0.1102
0.1369 0.1102 -0.0855
Total spin-spin coupling tensor J (Hz):
1.1584 -0.0617 0.1499
-0.0877 1.2509 0.2472
0.1739 0.1291 1.0373
Diagonalized JT*J matrix:
J[17,20](DSO) -2.276 -2.276 1.167 iso= -1.128
J[17,20](PSO) 2.158 2.182 -1.048 iso= 1.097
J[17,20](FC) 1.179 1.179 1.179 iso= 1.179
J[17,20](SD) 0.012 -0.003 -0.007 iso= 0.001
J[17,20](SD/FC) -0.242 0.170 0.071 iso= -0.000
--------------- --------------- --------------- ---------------
J[17,20](Total) 0.832 1.253 1.362 iso= 1.149
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9799
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.6667 0.5650 0.7035
0.6821 -1.1909 1.5609
0.8870 1.7495 -1.2440
Paramagnetic contribution to J (Hz):
2.6077 -0.5346 -0.6697
-0.6545 1.2083 -1.4860
-0.8529 -1.6843 1.2243
Fermi-contact contribution to J (Hz):
-0.0889 0.0000 0.0000
0.0000 -0.0889 0.0000
0.0000 0.0000 -0.0889
Spin-dipolar contribution to J (Hz):
0.0073 0.0046 0.0161
-0.0144 -0.0008 0.0138
-0.0166 -0.0390 -0.0127
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1119 -0.0742 0.0379
-0.0742 -0.0853 -0.1241
0.0379 -0.1241 -0.0266
Total spin-spin coupling tensor J (Hz):
-0.0286 -0.0391 0.0878
-0.0609 -0.1576 -0.0354
0.0553 -0.0979 -0.1479
Diagonalized JT*J matrix:
J[17,21](DSO) -2.490 -2.957 0.346 iso= -1.701
J[17,21](PSO) 2.435 2.884 -0.279 iso= 1.680
J[17,21](FC) -0.089 -0.089 -0.089 iso= -0.089
J[17,21](SD) 0.009 0.003 -0.018 iso= -0.002
J[17,21](SD/FC) 0.169 0.011 -0.180 iso= -0.000
--------------- --------------- --------------- ---------------
J[17,21](Total) 0.034 -0.148 -0.220 iso= -0.111
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4806
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.8836 -1.0280 -0.1939
1.1231 1.1127 0.1725
2.8686 6.5165 -0.5152
Paramagnetic contribution to J (Hz):
1.2990 1.1060 0.6748
-1.2013 -0.9445 0.9809
-2.6108 -5.8547 0.2350
Fermi-contact contribution to J (Hz):
10.1947 0.0000 0.0000
0.0000 10.1947 0.0000
0.0000 0.0000 10.1947
Spin-dipolar contribution to J (Hz):
-0.0989 -0.0584 -0.1973
0.1973 0.0375 -0.3003
0.1859 0.4905 0.0043
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1642 -0.1044 -0.0755
-0.1044 -0.1943 -0.3720
-0.0755 -0.3720 0.0301
Total spin-spin coupling tensor J (Hz):
9.6755 -0.0847 0.2081
0.0147 10.2060 0.4810
0.3682 0.7803 9.9489
Diagonalized JT*J matrix:
J[18,19](DSO) -3.734 -1.424 3.872 iso= -0.429
J[18,19](PSO) 2.589 0.958 -2.958 iso= 0.196
J[18,19](FC) 10.195 10.195 10.195 iso= 10.195
J[18,19](SD) -0.041 -0.143 0.127 iso= -0.019
J[18,19](SD/FC) 0.267 0.224 -0.491 iso= 0.000
--------------- --------------- --------------- ---------------
J[18,19](Total) 9.277 9.809 10.745 iso= 9.943
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.9530
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.0040 -1.0167 0.1323
1.7822 1.3227 -0.7509
-0.0805 -0.5744 -2.7492
Paramagnetic contribution to J (Hz):
2.8980 1.0415 -0.1291
-1.7051 -1.1619 0.7170
0.0676 0.6280 2.6161
Fermi-contact contribution to J (Hz):
-3.9565 0.0000 0.0000
0.0000 -3.9565 0.0000
0.0000 0.0000 -3.9565
Spin-dipolar contribution to J (Hz):
-0.0087 -0.0027 -0.0192
0.0092 0.0555 -0.0136
0.0115 0.0459 0.0749
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.3109 -0.2608 -0.0328
-0.2608 -0.5168 0.7351
-0.0328 0.7351 0.8277
Total spin-spin coupling tensor J (Hz):
-4.3821 -0.2387 -0.0488
-0.1745 -4.2570 0.6875
-0.0342 0.8345 -3.1869
Diagonalized JT*J matrix:
J[18,20](DSO) -2.472 -2.562 0.603 iso= -1.477
J[18,20](PSO) 2.405 2.450 -0.503 iso= 1.451
J[18,20](FC) -3.957 -3.957 -3.957 iso= -3.957
J[18,20](SD) 0.084 -0.002 0.040 iso= 0.041
J[18,20](SD/FC) 1.159 -0.244 -0.915 iso= -0.000
--------------- --------------- --------------- ---------------
J[18,20](Total) -2.781 -4.314 -4.731 iso= -3.942
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2830
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.0282 1.4974 0.0198
1.5313 0.0719 -0.2545
1.0826 1.7751 -2.9414
Paramagnetic contribution to J (Hz):
1.9998 -1.3953 0.0202
-1.4067 0.0457 0.3029
-1.0600 -1.7209 2.8265
Fermi-contact contribution to J (Hz):
-0.6170 0.0000 0.0000
0.0000 -0.6170 0.0000
0.0000 0.0000 -0.6170
Spin-dipolar contribution to J (Hz):
0.0232 0.0232 -0.0222
0.0149 0.0187 0.0218
-0.0312 -0.0385 0.0345
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0232 -0.2243 0.0387
-0.2243 -0.2248 0.1084
0.0387 0.1084 0.2016
Total spin-spin coupling tensor J (Hz):
-0.5990 -0.0990 0.0565
-0.0849 -0.7055 0.1785
0.0301 0.1241 -0.4958
Diagonalized JT*J matrix:
J[18,21](DSO) -1.625 -2.656 -0.617 iso= -1.633
J[18,21](PSO) 1.606 2.575 0.690 iso= 1.624
J[18,21](FC) -0.617 -0.617 -0.617 iso= -0.617
J[18,21](SD) 0.024 0.002 0.050 iso= 0.025
J[18,21](SD/FC) 0.195 0.141 -0.336 iso= -0.000
--------------- --------------- --------------- ---------------
J[18,21](Total) -0.417 -0.554 -0.829 iso= -0.600
-----------------------------------------------------------
NUCLEUS A = H 19 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.7617
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.3771 -1.3677 1.7005
1.9417 -0.3692 -5.4492
-0.9303 -1.4332 0.2863
Paramagnetic contribution to J (Hz):
3.0236 1.4592 -1.8274
-1.8228 0.5957 4.9358
0.8760 0.9659 -0.1044
Fermi-contact contribution to J (Hz):
3.0596 0.0000 0.0000
0.0000 3.0596 0.0000
0.0000 0.0000 3.0596
Spin-dipolar contribution to J (Hz):
0.0125 -0.0479 -0.0407
0.0451 0.0464 -0.1350
-0.0889 0.1173 -0.0386
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1205 -0.4529 -0.1141
-0.4529 -1.0540 -0.0153
-0.1141 -0.0153 0.9334
Total spin-spin coupling tensor J (Hz):
2.8390 -0.4094 -0.2816
-0.2888 2.2786 -0.6637
-0.2572 -0.3654 4.1363
Diagonalized JT*J matrix:
J[19,20](DSO) -2.016 -2.915 1.471 iso= -1.153
J[19,20](PSO) 1.991 2.601 -1.077 iso= 1.172
J[19,20](FC) 3.060 3.060 3.060 iso= 3.060
J[19,20](SD) 0.017 0.018 -0.015 iso= 0.007
J[19,20](SD/FC) -1.094 0.242 0.851 iso= -0.000
--------------- --------------- --------------- ---------------
J[19,20](Total) 1.958 3.006 4.290 iso= 3.085
-----------------------------------------------------------
NUCLEUS A = H 19 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4961
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.1566 1.7567 -2.9851
2.8355 1.2821 -4.3374
1.3359 1.2487 -2.4710
Paramagnetic contribution to J (Hz):
-1.0910 -1.1469 2.7400
-2.2342 -0.9775 4.0331
-1.5830 -1.4936 2.2085
Fermi-contact contribution to J (Hz):
6.7355 0.0000 0.0000
0.0000 6.7355 0.0000
0.0000 0.0000 6.7355
Spin-dipolar contribution to J (Hz):
0.1131 0.0981 -0.1070
0.1412 0.2168 -0.0093
0.0797 0.0699 0.2584
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.3586 -0.0877 -0.3371
-0.0877 -0.3364 -0.1403
-0.3371 -0.1403 -0.0223
Total spin-spin coupling tensor J (Hz):
7.2727 0.6203 -0.6892
0.6548 6.9205 -0.4540
-0.5044 -0.3154 6.7091
Diagonalized JT*J matrix:
J[19,21](DSO) -1.997 -1.484 3.449 iso= -0.011
J[19,21](PSO) 1.595 1.180 -2.635 iso= 0.047
J[19,21](FC) 6.735 6.735 6.735 iso= 6.735
J[19,21](SD) 0.178 0.154 0.257 iso= 0.196
J[19,21](SD/FC) -0.182 -0.127 0.309 iso= -0.000
--------------- --------------- --------------- ---------------
J[19,21](Total) 6.329 6.458 8.115 iso= 6.967
-----------------------------------------------------------
NUCLEUS A = H 20 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7741
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.8048 -3.8814 4.7708
3.2022 -7.4251 1.7043
9.2722 -5.4281 0.6762
Paramagnetic contribution to J (Hz):
-0.9134 3.2110 -2.9421
-3.4095 6.7765 -1.4712
-7.1546 5.1889 -0.0723
Fermi-contact contribution to J (Hz):
-19.0389 0.0000 0.0000
0.0000 -19.0389 0.0000
0.0000 0.0000 -19.0389
Spin-dipolar contribution to J (Hz):
0.2773 -0.5973 0.2168
0.0143 0.6869 0.5996
0.5641 0.0347 0.2908
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.8933 1.6912 -2.2416
1.6912 -1.6089 -1.8189
-2.2416 -1.8189 0.7150
Total spin-spin coupling tensor J (Hz):
-16.9769 0.4234 -0.1962
1.4981 -20.6096 -0.9862
0.4400 -2.0235 -17.4292
Diagonalized JT*J matrix:
J[20,21](DSO) -5.111 8.278 -8.111 iso= -1.648
J[20,21](PSO) 3.804 -5.575 7.562 iso= 1.930
J[20,21](FC) -19.039 -19.039 -19.039 iso= -19.039
J[20,21](SD) -0.283 0.660 0.877 iso= 0.418
J[20,21](SD/FC) 4.062 -1.368 -2.695 iso= -0.000
--------------- --------------- --------------- ---------------
J[20,21](Total) -16.566 -17.044 -21.406 iso= -18.339
-----------------------------------------------------------
NUCLEUS A = H 22 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8801
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.4084 7.4888 7.9269
0.2239 -7.6609 -0.4134
4.0461 4.0743 -2.0030
Paramagnetic contribution to J (Hz):
1.5132 -6.6242 -6.0238
-0.3597 7.5480 0.9237
-2.6743 -2.9462 2.2228
Fermi-contact contribution to J (Hz):
3.1429 0.0000 0.0000
0.0000 3.1429 0.0000
0.0000 0.0000 3.1429
Spin-dipolar contribution to J (Hz):
0.3816 0.5607 0.6409
-1.0236 0.5560 -0.2448
-0.2003 0.7354 0.0926
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.4084 1.3451 -1.7419
1.3451 -1.1750 -1.6838
-1.7419 -1.6838 1.5837
Total spin-spin coupling tensor J (Hz):
4.2209 2.7705 0.8022
0.1859 2.4110 -1.4182
-0.5704 0.1797 5.0389
Diagonalized JT*J matrix:
J[22,23](DSO) -8.583 -3.019 1.530 iso= -3.357
J[22,23](PSO) 8.592 2.917 -0.225 iso= 3.761
J[22,23](FC) 3.143 3.143 3.143 iso= 3.143
J[22,23](SD) 0.714 0.030 0.286 iso= 0.343
J[22,23](SD/FC) -2.190 2.040 0.150 iso= 0.000
--------------- --------------- --------------- ---------------
J[22,23](Total) 1.676 5.111 4.884 iso= 3.890
-----------------------------------------------------------------------------
SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz)
-----------------------------------------------------------------------------
10 H 11 H 12 H 13 H 14 H 15 H
10 H 0.000 4.073 12.014 -0.200 -0.186 0.012
11 H 4.073 0.000 -12.156 14.213 3.156 -0.213
12 H 12.014 -12.156 0.000 4.965 14.594 -0.243
13 H -0.200 14.213 4.965 0.000 -12.313 13.040
14 H -0.186 3.156 14.594 -12.313 0.000 4.202
15 H 0.012 -0.213 -0.243 13.040 4.202 0.000
16 H 0.000 -0.010 0.127 -0.234 -0.118 6.747
17 H 0.000 0.000 0.004 0.190 0.000 -0.529
18 H 0.000 0.000 0.000 -0.059 0.000 0.111
19 H 0.000 0.000 0.000 0.166 -0.042 0.854
20 H 0.000 -0.010 0.000 -0.899 -0.468 10.914
21 H 0.000 0.040 0.032 -0.397 -0.236 0.960
22 H 17.644 -2.450 -0.426 0.136 0.035 0.000
23 H 10.222 -1.863 -0.139 0.215 0.012 0.000
16 H 17 H 18 H 19 H 20 H 21 H
10 H 0.000 0.000 0.000 0.000 0.000 0.000
11 H -0.010 0.000 0.000 0.000 -0.010 0.040
12 H 0.127 0.004 0.000 0.000 0.000 0.032
13 H -0.234 0.190 -0.059 0.166 -0.899 -0.397
14 H -0.118 0.000 0.000 -0.042 -0.468 -0.236
15 H 6.747 -0.529 0.111 0.854 10.914 0.960
16 H 0.000 10.033 1.143 0.000 -2.156 1.169
17 H 10.033 0.000 5.838 1.105 1.149 -0.111
18 H 1.143 5.838 0.000 9.943 -3.942 -0.600
19 H 0.000 1.105 9.943 0.000 3.085 6.967
20 H -2.156 1.149 -3.942 3.085 0.000 -18.339
21 H 1.169 -0.111 -0.600 6.967 -18.339 0.000
22 H -0.000 0.000 0.000 0.000 0.000 0.000
23 H 0.000 0.000 0.000 0.000 0.000 0.000
22 H 23 H
10 H 17.644 10.222
11 H -2.450 -1.863
12 H -0.426 -0.139
13 H 0.136 0.215
14 H 0.035 0.012
15 H 0.000 0.000
16 H -0.000 0.000
17 H 0.000 0.000
18 H 0.000 0.000
19 H 0.000 0.000
20 H 0.000 0.000
21 H 0.000 0.000
22 H 0.000 3.890
23 H 3.890 0.000
NMR spin-spin coupling calculation done in 12.2 sec
Maximum memory used throughout the entire PROP-calculation: 219.9 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 ... 381.741 sec (= 6.362 min)
Startup calculation ... 7.875 sec (= 0.131 min) 2.1 %
SCF iterations ... 122.159 sec (= 2.036 min) 32.0 %
Property integrals ... 13.167 sec (= 0.219 min) 3.4 %
SCF Response ... 225.248 sec (= 3.754 min) 59.0 %
Property calculations ... 13.291 sec (= 0.222 min) 3.5 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 6 minutes 22 seconds 501 msec
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