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*****************
* O R C A *
*****************
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,###########'''' ''''###############################
,#####'' ,,,,##########,,,, '''####''' '####
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' ,,###'''' '''############,,,
,,##'' '''############,,,, ,,,,,,###''
,#'' '''#######################'''
' ''''####''''
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,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
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'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
Program Version 6.1.0 - RELEASE -
(GIT: $679e74b$)
($2025-06-10 18:02:51 +0200$)
With contributions from (in alphabetic order):
[Max-Planck-Institut fuer Kohlenforschung]
Daniel Aravena : Magnetic Suceptibility
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Dmytro Bykov : pre 5.0 version of the SCF Hessian
Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Pauline Colinet : FMM embedding
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Ingolf Harden : AUTO-CI MPn and infrastructure
Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
Axel Koslowski : Symmetry handling
Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
Spencer Leger : CASSCF response
Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
Dimitrios Pantazis : SARC Basis sets
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
Petra Pikulova : Analytic Raman intensities
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Shashank Vittal Rao : ES-AILFT, MagRelax
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
Bernardo de Souza : ESD, SOC TD-DFT
Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
Van Anh Tran : RI-MP2 g-tensors
Willem Van den Heuvel : Paramagnetic NMR
Zikuan Wang : NOTCH, Electric field optimization
Frank Wennmohs : Technical directorship and infrastructure
Hang Xu : AUTO-CI-Response properties
[FACCTs GmbH]
Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
[Other institutions]
V. Asgeirsson : NEB
Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
Martin Brehm : Molecular dynamics
Ronald Cardenas : ETS/NOCV
Martina Colucci : COVALED
Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
Marvin Friede : D4 for Fr, Ra, Ac-Lr
Lars Goerigk : TD-DFT with DH, B97 family of functionals
Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
Waldemar Hujo : DFT-NL
H. Jonsson : NEB
Holger Kruse : gCP
Marcel Mueller : wB97X-3c, vDZP basis set
Hagen Neugebauer : wr2SCAN, Native XTB
Gianluca Regni : ADLD/ADEX
Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Frank Weinhold : gennbo (NPA and NBO analysis)
Simon Mueller : openCOSMO-RS
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
Liviu Ungur et al : ANISO software
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 7.0.0
For citations please refer to: https://libxc.gitlab.io
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Shared memory : Shared parallel matrices
BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED
Core in use : SapphireRapids
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Thu Aug 27 11:54:53 2026
* Host name: algochem-pc1
* Process ID: 31158
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,6}
***********************************
***************************************
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 3.196271 -0.360788 0.269338
C 1.960213 0.022831 0.630969
C 0.721692 -0.092523 -0.224364
C 0.114099 1.275910 -0.474580
C -1.206965 1.538702 -0.404286
C -2.248945 0.488596 -0.119608
C -1.682933 -0.930854 -0.259604
C -0.312641 -1.044724 0.416711
H 4.057513 -0.251652 0.946952
H 3.391842 -0.801580 -0.723178
H 1.799933 0.463729 1.633280
H 1.034978 -0.516744 -1.208341
H 0.820679 2.087457 -0.718444
H -1.558074 2.571128 -0.575411
H -2.657425 0.642082 0.907315
H -3.119233 0.631144 -0.797018
H -2.389250 -1.673503 0.165665
H -1.577048 -1.177244 -1.339143
H 0.070170 -2.085133 0.378695
H -0.414879 -0.786832 1.495050
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 6.040077 -0.681791 0.508975
1 C 6.0000 0 12.011 3.704266 0.043144 1.192359
2 C 6.0000 0 12.011 1.363800 -0.174843 -0.423987
3 C 6.0000 0 12.011 0.215616 2.411120 -0.896826
4 C 6.0000 0 12.011 -2.280833 2.907725 -0.763990
5 C 6.0000 0 12.011 -4.249890 0.923313 -0.226026
6 C 6.0000 0 12.011 -3.180282 -1.759059 -0.490580
7 C 6.0000 0 12.011 -0.590806 -1.974242 0.787470
8 H 1.0000 0 1.008 7.667588 -0.475553 1.789480
9 H 1.0000 0 1.008 6.409652 -1.514767 -1.366608
10 H 1.0000 0 1.008 3.401380 0.876321 3.086452
11 H 1.0000 0 1.008 1.955825 -0.976505 -2.283434
12 H 1.0000 0 1.008 1.550859 3.944722 -1.357662
13 H 1.0000 0 1.008 -2.944333 4.858728 -1.087369
14 H 1.0000 0 1.008 -5.021805 1.213359 1.714577
15 H 1.0000 0 1.008 -5.894496 1.192689 -1.506146
16 H 1.0000 0 1.008 -4.515028 -3.162462 0.313061
17 H 1.0000 0 1.008 -2.980189 -2.224669 -2.530614
18 H 1.0000 0 1.008 0.132602 -3.940330 0.715630
19 H 1.0000 0 1.008 -0.784008 -1.486897 2.825235
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.343793100401 0.00000000 0.00000000
C 2 1 0 1.509581184848 125.47652677 0.00000000
C 3 2 1 1.518020479372 110.66435676 240.40194644
C 4 3 2 1.348781292054 123.99186031 223.59201569
C 5 4 3 1.506481495180 123.46907981 357.54106643
C 6 5 4 1.534537965206 111.86502073 346.13947571
C 7 6 5 1.532340863316 110.99671329 44.61582733
H 1 2 3 1.101276160668 121.69969813 180.28266316
H 1 2 3 1.103464368959 121.27289181 0.20761381
H 2 1 3 1.106665290648 119.38592289 179.94860546
H 3 2 1 1.116388064772 107.34960400 358.07841670
H 4 3 2 1.103328364588 116.30627443 43.06541603
H 5 4 3 1.103840903836 119.05799794 178.37432524
H 6 5 4 1.115788828822 109.34432480 108.56992522
H 6 5 4 1.112027627061 109.68437799 223.04646302
H 7 6 5 1.109623793928 110.44663386 167.54278961
H 7 6 5 1.112350717106 109.18025775 284.34606457
H 8 7 6 1.109252164865 111.29588551 176.13927625
H 8 7 6 1.113452240210 109.15471527 59.01391461
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.539400940411 0.00000000 0.00000000
C 2 1 0 2.852695016282 125.47652677 0.00000000
C 3 2 1 2.868642971698 110.66435676 240.40194644
C 4 3 2 2.548827256539 123.99186031 223.59201569
C 5 4 3 2.846837451711 123.46907981 357.54106643
C 6 5 4 2.899856496345 111.86502073 346.13947571
C 7 6 5 2.895704575484 110.99671329 44.61582733
H 1 2 3 2.081110341479 121.69969813 180.28266316
H 1 2 3 2.085245455872 121.27289181 0.20761381
H 2 1 3 2.091294321241 119.38592289 179.94860546
H 3 2 1 2.109667701598 107.34960400 358.07841670
H 4 3 2 2.084988444859 116.30627443 43.06541603
H 5 4 3 2.085957003671 119.05799794 178.37432524
H 6 5 4 2.108535309763 109.34432480 108.56992522
H 6 5 4 2.101427668501 109.68437799 223.04646302
H 7 6 5 2.096885082206 110.44663386 167.54278961
H 7 6 5 2.102038220201 109.18025775 284.34606457
H 8 7 6 2.096182805054 111.29588551 176.13927625
H 8 7 6 2.104119797198 109.15471527 59.01391461
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1}
Group 2 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8H basis set group => 2
Atom 9H basis set group => 2
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8H basis set group => 2
Atom 9H basis set group => 2
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
---------------------------------
AUXILIARY/C BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8H basis set group => 2
Atom 9H basis set group => 2
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
----------------------------------
AUXILIARY/JK BASIS SET INFORMATION
----------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8H basis set group => 2
Atom 9H basis set group => 2
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
---------------------------------
AUXILIARY/X BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8H basis set group => 2
Atom 9H basis set group => 2
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 20
Number of basis functions ... 1196
Number of shells ... 380
Maximum angular momentum ... 4
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 6056
# of shells in Aux-J ... 1408
Maximum angular momentum in Aux-J ... 5
Auxiliary J/K fitting basis ... AVAILABLE
# of basis functions in Aux-JK ... 6056
# of shells in Aux-JK ... 1408
Maximum angular momentum in Aux-JK ... 5
Auxiliary Correlation fitting basis ... AVAILABLE
# of basis functions in Aux-C ... 6056
# of shells in Aux-C ... 1408
Maximum angular momentum in Aux-C ... 5
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 380
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 72390
Shell pairs after pre-screening ... 51476
Total number of primitive shell pairs ... 135744
Primitive shell pairs kept ... 76385
la=0 lb=0: 7691 shell pairs
la=1 lb=0: 12291 shell pairs
la=1 lb=1: 5004 shell pairs
la=2 lb=0: 7558 shell pairs
la=2 lb=1: 6118 shell pairs
la=2 lb=2: 1890 shell pairs
la=3 lb=0: 3558 shell pairs
la=3 lb=1: 2869 shell pairs
la=3 lb=2: 1755 shell pairs
la=3 lb=3: 443 shell pairs
la=4 lb=0: 883 shell pairs
la=4 lb=1: 715 shell pairs
la=4 lb=2: 453 shell pairs
la=4 lb=3: 216 shell pairs
la=4 lb=4: 32 shell pairs
Checking whether 4 symmetric matrices of dimension 1196 fit in memory
:Max Core in MB = 4096.00
MB in use = 69.84
MB left = 4026.16
MB needed = 21.84
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.1 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.1 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.1 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 357.603266454658 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.768e-06
Time for diagonalization ... 0.104 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.064 sec
Total time needed ... 0.175 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 ... 90592
Total number of batches ... 1426
Average number of points per batch ... 63
Average number of grid points per atom ... 4530
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 4.5 seconds
Maximum memory used throughout the entire STARTUP-calculation: 140.9 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 6056
General Settings:
Integral files IntName .... orca_sscc
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 60
Basis Dimension Dim .... 1196
Nuclear Repulsion ENuc .... 357.6032664547 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 ( 0.2 sec)
Making the grid ... done ( 0.1 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.2 sec)
promolecular density results
# of electrons = 59.991934861
EX = -44.384952125
EC = -1.952427195
EX+EC = -46.337379321
Transforming the Hamiltonian ... done ( 0.1 sec)
Diagonalizing the Hamiltonian ... done ( 0.1 sec)
Back transforming the eigenvectors ... done ( 0.0 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 0.8 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
Finished Guess after 1.5 sec
Maximum memory used throughout the entire GUESS-calculation: 120.4 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -311.5236457721028955 0.00e+00 7.53e-04 2.80e-02 1.57e-01 0.700 4.3
2 -311.6312223599920799 -1.08e-01 5.57e-04 1.70e-02 7.72e-02 0.700 4.3
***Turning on AO-DIIS***
3 -311.6686630477026938 -3.74e-02 2.34e-04 4.90e-03 2.55e-02 0.700 4.0
4 -311.6906039024828488 -2.19e-02 4.03e-04 8.00e-03 1.08e-02 0.000 4.4
5 -311.7405188296221468 -4.99e-02 1.05e-04 2.77e-03 7.44e-03 0.000 4.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -311.7411026913435990 -5.84e-04 4.03e-05 9.51e-04 1.85e-03 4.0
*** Restarting incremental Fock matrix formation ***
7 -311.7411485904699475 -4.59e-05 5.02e-05 1.40e-03 2.94e-04 4.1
8 -311.7411513644639172 -2.77e-06 1.47e-05 4.47e-04 3.15e-04 3.3
9 -311.7411527502447370 -1.39e-06 1.33e-05 3.44e-04 3.14e-04 3.2
10 -311.7411526193742475 1.31e-07 5.04e-06 1.61e-04 1.89e-04 3.3
11 -311.7411541442967291 -1.52e-06 6.01e-06 1.68e-04 4.31e-05 3.2
12 -311.7411542367929087 -9.25e-08 1.45e-06 4.48e-05 4.77e-05 3.2
13 -311.7411539362378790 3.01e-07 2.33e-06 6.49e-05 3.70e-05 2.9
14 -311.7411540177679399 -8.15e-08 1.05e-06 2.71e-05 2.32e-05 2.6
15 -311.7411543061273278 -2.88e-07 1.02e-06 2.98e-05 5.09e-06 2.7
16 -311.7411544262160987 -1.20e-07 1.09e-06 5.80e-05 5.85e-06 2.9
17 -311.7411540742256193 3.52e-07 2.26e-06 1.11e-04 5.79e-07 2.9
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 17 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -311.74115424596846 Eh -8482.90807 eV
Components:
Nuclear Repulsion : 357.60326645465841 Eh 9730.87959 eV
Electronic Energy : -669.34442070062687 Eh -18213.78766 eV
One Electron Energy: -1127.65277129188439 Eh -30684.99190 eV
Two Electron Energy: 458.30835059125747 Eh 12471.20424 eV
Virial components:
Potential Energy : -621.65180632022498 Eh -16916.00564 eV
Kinetic Energy : 309.91065207425646 Eh 8433.09757 eV
Virial Ratio : 2.00590654809527
DFT components:
N(Alpha) : 30.000019264869 electrons
N(Beta) : 30.000019264869 electrons
N(Total) : 60.000038529739 electrons
E(X) : -45.435179702284 Eh
E(C) : -1.949642634411 Eh
E(XC) : -47.384822336695 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -3.5199e-07 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.1140e-04 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.2615e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.8450e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 5.7882e-07 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.6684e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.899213 -269.3713
1 2.0000 -9.891800 -269.1696
2 2.0000 -9.890110 -269.1236
3 2.0000 -9.886743 -269.0319
4 2.0000 -9.886560 -269.0270
5 2.0000 -9.886033 -269.0126
6 2.0000 -9.883971 -268.9565
7 2.0000 -9.880974 -268.8750
8 2.0000 -0.764968 -20.8158
9 2.0000 -0.709066 -19.2947
10 2.0000 -0.669171 -18.2091
11 2.0000 -0.650670 -17.7056
12 2.0000 -0.562318 -15.3014
13 2.0000 -0.540301 -14.7023
14 2.0000 -0.498038 -13.5523
15 2.0000 -0.462102 -12.5744
16 2.0000 -0.442734 -12.0474
17 2.0000 -0.405190 -11.0258
18 2.0000 -0.391526 -10.6540
19 2.0000 -0.382153 -10.3989
20 2.0000 -0.367537 -10.0012
21 2.0000 -0.348060 -9.4712
22 2.0000 -0.343486 -9.3467
23 2.0000 -0.328346 -8.9348
24 2.0000 -0.312316 -8.4985
25 2.0000 -0.288527 -7.8512
26 2.0000 -0.278835 -7.5875
27 2.0000 -0.273427 -7.4403
28 2.0000 -0.232339 -6.3223
29 2.0000 -0.214472 -5.8361
30 0.0000 -0.040654 -1.1063
31 0.0000 -0.017528 -0.4770
32 0.0000 -0.007757 -0.2111
33 0.0000 0.000305 0.0083
34 0.0000 0.006987 0.1901
35 0.0000 0.012568 0.3420
36 0.0000 0.026739 0.7276
37 0.0000 0.029189 0.7943
38 0.0000 0.036311 0.9881
39 0.0000 0.038776 1.0552
40 0.0000 0.054418 1.4808
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.228420
1 C : -0.108658
2 C : 0.074642
3 C : -0.181955
4 C : -0.086204
5 C : -0.185822
6 C : -0.238974
7 C : -0.247893
8 H : 0.099766
9 H : 0.087716
10 H : 0.089319
11 H : 0.087343
12 H : 0.100583
13 H : 0.091987
14 H : 0.110977
15 H : 0.092698
16 H : 0.098247
17 H : 0.120303
18 H : 0.103010
19 H : 0.121336
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.243864 s : 3.243864
pz : 0.995527 p : 2.919158
px : 0.947239
py : 0.976392
dz2 : 0.009988 d : 0.059540
dxz : 0.021380
dyz : 0.005514
dx2y2 : 0.012648
dxy : 0.010010
f0 : 0.000509 f : 0.005418
f+1 : 0.000876
f-1 : 0.000625
f+2 : 0.000971
f-2 : 0.000509
f+3 : 0.001079
f-3 : 0.000847
g0 : 0.000051 g : 0.000440
g+1 : 0.000063
g-1 : 0.000044
g+2 : 0.000068
g-2 : 0.000028
g+3 : 0.000058
g-3 : 0.000035
g+4 : 0.000054
g-4 : 0.000039
1 C s : 3.192199 s : 3.192199
pz : 0.971054 p : 2.799863
px : 0.888178
py : 0.940631
dz2 : 0.024628 d : 0.108166
dxz : 0.025295
dyz : 0.010800
dx2y2 : 0.022637
dxy : 0.024806
f0 : 0.000703 f : 0.007957
f+1 : 0.001832
f-1 : 0.000611
f+2 : 0.001065
f-2 : 0.001121
f+3 : 0.001309
f-3 : 0.001316
g0 : 0.000048 g : 0.000473
g+1 : 0.000072
g-1 : 0.000049
g+2 : 0.000064
g-2 : 0.000027
g+3 : 0.000058
g-3 : 0.000050
g+4 : 0.000057
g-4 : 0.000049
2 C s : 3.074167 s : 3.074167
pz : 0.923954 p : 2.686112
px : 0.869268
py : 0.892889
dz2 : 0.032680 d : 0.155666
dxz : 0.027284
dyz : 0.026594
dx2y2 : 0.036392
dxy : 0.032716
f0 : 0.000769 f : 0.008944
f+1 : 0.001620
f-1 : 0.000967
f+2 : 0.000963
f-2 : 0.001334
f+3 : 0.001359
f-3 : 0.001932
g0 : 0.000037 g : 0.000469
g+1 : 0.000059
g-1 : 0.000047
g+2 : 0.000039
g-2 : 0.000062
g+3 : 0.000066
g-3 : 0.000051
g+4 : 0.000054
g-4 : 0.000054
3 C s : 3.221776 s : 3.221776
pz : 0.968952 p : 2.857677
px : 0.928215
py : 0.960510
dz2 : 0.006079 d : 0.094049
dxz : 0.018301
dyz : 0.011428
dx2y2 : 0.020872
dxy : 0.037369
f0 : 0.001151 f : 0.007980
f+1 : 0.000707
f-1 : 0.000659
f+2 : 0.001042
f-2 : 0.000649
f+3 : 0.001447
f-3 : 0.002326
g0 : 0.000013 g : 0.000473
g+1 : 0.000046
g-1 : 0.000021
g+2 : 0.000029
g-2 : 0.000022
g+3 : 0.000067
g-3 : 0.000027
g+4 : 0.000132
g-4 : 0.000115
4 C s : 3.162247 s : 3.162247
pz : 0.963934 p : 2.818069
px : 0.898167
py : 0.955968
dz2 : 0.007183 d : 0.097589
dxz : 0.025177
dyz : 0.006136
dx2y2 : 0.028564
dxy : 0.030529
f0 : 0.001063 f : 0.007822
f+1 : 0.000802
f-1 : 0.000713
f+2 : 0.000710
f-2 : 0.000797
f+3 : 0.001690
f-3 : 0.002048
g0 : 0.000017 g : 0.000476
g+1 : 0.000045
g-1 : 0.000013
g+2 : 0.000032
g-2 : 0.000026
g+3 : 0.000055
g-3 : 0.000034
g+4 : 0.000117
g-4 : 0.000137
5 C s : 3.240613 s : 3.240613
pz : 0.996956 p : 2.823999
px : 0.944367
py : 0.882675
dz2 : 0.019803 d : 0.113946
dxz : 0.024545
dyz : 0.018487
dx2y2 : 0.029554
dxy : 0.021557
f0 : 0.000937 f : 0.006816
f+1 : 0.000727
f-1 : 0.000577
f+2 : 0.000822
f-2 : 0.000870
f+3 : 0.001264
f-3 : 0.001619
g0 : 0.000055 g : 0.000449
g+1 : 0.000080
g-1 : 0.000033
g+2 : 0.000035
g-2 : 0.000046
g+3 : 0.000042
g-3 : 0.000020
g+4 : 0.000071
g-4 : 0.000068
6 C s : 3.251861 s : 3.251861
pz : 1.016485 p : 2.864102
px : 0.924743
py : 0.922874
dz2 : 0.030164 d : 0.115443
dxz : 0.016178
dyz : 0.017852
dx2y2 : 0.017029
dxy : 0.034220
f0 : 0.001051 f : 0.007125
f+1 : 0.001051
f-1 : 0.000437
f+2 : 0.000754
f-2 : 0.001113
f+3 : 0.001075
f-3 : 0.001644
g0 : 0.000073 g : 0.000444
g+1 : 0.000054
g-1 : 0.000060
g+2 : 0.000032
g-2 : 0.000017
g+3 : 0.000047
g-3 : 0.000028
g+4 : 0.000073
g-4 : 0.000060
7 C s : 3.269336 s : 3.269336
pz : 0.999258 p : 2.851451
px : 0.865909
py : 0.986283
dz2 : 0.035313 d : 0.119473
dxz : 0.019108
dyz : 0.009726
dx2y2 : 0.028328
dxy : 0.026997
f0 : 0.000664 f : 0.007193
f+1 : 0.001464
f-1 : 0.000752
f+2 : 0.000875
f-2 : 0.000863
f+3 : 0.001266
f-3 : 0.001309
g0 : 0.000076 g : 0.000440
g+1 : 0.000048
g-1 : 0.000047
g+2 : 0.000036
g-2 : 0.000030
g+3 : 0.000043
g-3 : 0.000036
g+4 : 0.000050
g-4 : 0.000074
8 H s : 0.851958 s : 0.851958
pz : 0.013473 p : 0.044462
px : 0.013333
py : 0.017656
dz2 : 0.001028 d : 0.003786
dxz : 0.000628
dyz : 0.000514
dx2y2 : 0.000613
dxy : 0.001002
f0 : 0.000002 f : 0.000028
f+1 : 0.000008
f-1 : 0.000001
f+2 : 0.000001
f-2 : 0.000008
f+3 : 0.000002
f-3 : 0.000007
9 H s : 0.863713 s : 0.863713
pz : 0.016153 p : 0.044785
px : 0.010965
py : 0.017666
dz2 : 0.001048 d : 0.003757
dxz : 0.001181
dyz : 0.000890
dx2y2 : 0.000339
dxy : 0.000300
f0 : 0.000009 f : 0.000028
f+1 : 0.000006
f-1 : 0.000003
f+2 : 0.000006
f-2 : 0.000004
f+3 : 0.000001
f-3 : 0.000000
10 H s : 0.863560 s : 0.863560
pz : 0.015229 p : 0.043406
px : 0.011529
py : 0.016648
dz2 : 0.000899 d : 0.003688
dxz : 0.001265
dyz : 0.000858
dx2y2 : 0.000309
dxy : 0.000357
f0 : 0.000008 f : 0.000028
f+1 : 0.000007
f-1 : 0.000002
f+2 : 0.000005
f-2 : 0.000004
f+3 : 0.000001
f-3 : 0.000000
11 H s : 0.857762 s : 0.857762
pz : 0.016688 p : 0.050311
px : 0.018211
py : 0.015412
dz2 : 0.001159 d : 0.004546
dxz : 0.001389
dyz : 0.000996
dx2y2 : 0.000465
dxy : 0.000537
f0 : 0.000011 f : 0.000038
f+1 : 0.000008
f-1 : 0.000005
f+2 : 0.000006
f-2 : 0.000005
f+3 : 0.000001
f-3 : 0.000000
12 H s : 0.853117 s : 0.853117
pz : 0.016942 p : 0.042583
px : 0.012668
py : 0.012973
dz2 : 0.000368 d : 0.003688
dxz : 0.000734
dyz : 0.000608
dx2y2 : 0.001418
dxy : 0.000560
f0 : 0.000003 f : 0.000029
f+1 : 0.000003
f-1 : 0.000003
f+2 : 0.000002
f-2 : 0.000007
f+3 : 0.000004
f-3 : 0.000007
13 H s : 0.861381 s : 0.861381
pz : 0.018191 p : 0.042890
px : 0.011536
py : 0.013163
dz2 : 0.000256 d : 0.003713
dxz : 0.000303
dyz : 0.001180
dx2y2 : 0.000844
dxy : 0.001130
f0 : 0.000005 f : 0.000029
f+1 : 0.000001
f-1 : 0.000002
f+2 : 0.000004
f-2 : 0.000005
f+3 : 0.000004
f-3 : 0.000008
14 H s : 0.843044 s : 0.843044
pz : 0.012268 p : 0.041748
px : 0.016358
py : 0.013121
dz2 : 0.001013 d : 0.004194
dxz : 0.001228
dyz : 0.001299
dx2y2 : 0.000257
dxy : 0.000397
f0 : 0.000013 f : 0.000037
f+1 : 0.000006
f-1 : 0.000007
f+2 : 0.000004
f-2 : 0.000006
f+3 : 0.000001
f-3 : 0.000001
15 H s : 0.862897 s : 0.862897
pz : 0.013351 p : 0.040197
px : 0.013608
py : 0.013238
dz2 : 0.001394 d : 0.004171
dxz : 0.000477
dyz : 0.000528
dx2y2 : 0.000576
dxy : 0.001196
f0 : 0.000005 f : 0.000038
f+1 : 0.000012
f-1 : 0.000000
f+2 : 0.000003
f-2 : 0.000007
f+3 : 0.000004
f-3 : 0.000006
16 H s : 0.859461 s : 0.859461
pz : 0.013701 p : 0.038224
px : 0.012221
py : 0.012301
dz2 : 0.000803 d : 0.004033
dxz : 0.000697
dyz : 0.000605
dx2y2 : 0.001522
dxy : 0.000406
f0 : 0.000001 f : 0.000036
f+1 : 0.000007
f-1 : 0.000006
f+2 : 0.000003
f-2 : 0.000004
f+3 : 0.000005
f-3 : 0.000008
17 H s : 0.835867 s : 0.835867
pz : 0.011108 p : 0.039775
px : 0.013975
py : 0.014691
dz2 : 0.000606 d : 0.004020
dxz : 0.001638
dyz : 0.001381
dx2y2 : 0.000192
dxy : 0.000204
f0 : 0.000006 f : 0.000035
f+1 : 0.000014
f-1 : 0.000009
f+2 : 0.000002
f-2 : 0.000002
f+3 : 0.000000
f-3 : 0.000000
18 H s : 0.853823 s : 0.853823
pz : 0.013940 p : 0.039052
px : 0.012745
py : 0.012367
dz2 : 0.000182 d : 0.004080
dxz : 0.000272
dyz : 0.001517
dx2y2 : 0.000981
dxy : 0.001127
f0 : 0.000006 f : 0.000036
f+1 : 0.000001
f-1 : 0.000002
f+2 : 0.000006
f-2 : 0.000005
f+3 : 0.000006
f-3 : 0.000011
19 H s : 0.834591 s : 0.834591
pz : 0.011157 p : 0.039956
px : 0.014248
py : 0.014551
dz2 : 0.000606 d : 0.004082
dxz : 0.001623
dyz : 0.001387
dx2y2 : 0.000247
dxy : 0.000220
f0 : 0.000005 f : 0.000036
f+1 : 0.000014
f-1 : 0.000011
f+2 : 0.000003
f-2 : 0.000002
f+3 : 0.000000
f-3 : 0.000000
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : 0.250928
1 C : 0.080453
2 C : -0.056194
3 C : 0.106508
4 C : 0.101474
5 C : 0.123949
6 C : 0.147038
7 C : 0.152895
8 H : -0.111179
9 H : -0.108970
10 H : -0.081456
11 H : -0.053896
12 H : -0.083653
13 H : -0.089047
14 H : -0.063364
15 H : -0.065354
16 H : -0.068293
17 H : -0.061947
18 H : -0.061838
19 H : -0.058052
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.624210 s : 2.624210
pz : 0.936145 p : 2.757049
px : 0.997291
py : 0.823613
dz2 : 0.059881 d : 0.335049
dxz : 0.125150
dyz : 0.029961
dx2y2 : 0.070285
dxy : 0.049770
f0 : 0.003926 f : 0.031004
f+1 : 0.006791
f-1 : 0.002533
f+2 : 0.004229
f-2 : 0.003782
f+3 : 0.005942
f-3 : 0.003800
g0 : 0.000135 g : 0.001761
g+1 : 0.000085
g-1 : 0.000154
g+2 : 0.000218
g-2 : 0.000140
g+3 : 0.000239
g-3 : 0.000168
g+4 : 0.000353
g-4 : 0.000268
1 C s : 2.611046 s : 2.611046
pz : 0.917247 p : 2.717699
px : 0.996346
py : 0.804105
dz2 : 0.114774 d : 0.540375
dxz : 0.151866
dyz : 0.051100
dx2y2 : 0.104022
dxy : 0.118613
f0 : 0.005207 f : 0.047962
f+1 : 0.012954
f-1 : 0.002724
f+2 : 0.005559
f-2 : 0.008012
f+3 : 0.007443
f-3 : 0.006064
g0 : 0.000154 g : 0.002464
g+1 : 0.000249
g-1 : 0.000167
g+2 : 0.000316
g-2 : 0.000170
g+3 : 0.000312
g-3 : 0.000320
g+4 : 0.000404
g-4 : 0.000373
2 C s : 2.542815 s : 2.542815
pz : 0.918204 p : 2.743039
px : 0.910358
py : 0.914476
dz2 : 0.130948 d : 0.699459
dxz : 0.137563
dyz : 0.122162
dx2y2 : 0.155463
dxy : 0.153322
f0 : 0.006640 f : 0.068830
f+1 : 0.011299
f-1 : 0.007763
f+2 : 0.008336
f-2 : 0.009643
f+3 : 0.010919
f-3 : 0.014230
g0 : 0.000168 g : 0.002051
g+1 : 0.000216
g-1 : 0.000155
g+2 : 0.000156
g-2 : 0.000233
g+3 : 0.000260
g-3 : 0.000254
g+4 : 0.000330
g-4 : 0.000279
3 C s : 2.602104 s : 2.602104
pz : 0.793736 p : 2.723458
px : 1.012078
py : 0.917644
dz2 : 0.038262 d : 0.517800
dxz : 0.083307
dyz : 0.060505
dx2y2 : 0.134671
dxy : 0.201054
f0 : 0.003305 f : 0.047660
f+1 : 0.003432
f-1 : 0.003080
f+2 : 0.008018
f-2 : 0.003628
f+3 : 0.010404
f-3 : 0.015793
g0 : 0.000106 g : 0.002471
g+1 : 0.000440
g-1 : 0.000196
g+2 : 0.000262
g-2 : 0.000266
g+3 : 0.000177
g-3 : 0.000098
g+4 : 0.000559
g-4 : 0.000368
4 C s : 2.605568 s : 2.605568
pz : 0.784277 p : 2.721337
px : 1.001768
py : 0.935291
dz2 : 0.044441 d : 0.521398
dxz : 0.108698
dyz : 0.028819
dx2y2 : 0.169725
dxy : 0.169716
f0 : 0.002738 f : 0.047755
f+1 : 0.004211
f-1 : 0.003301
f+2 : 0.005402
f-2 : 0.005672
f+3 : 0.011768
f-3 : 0.014662
g0 : 0.000136 g : 0.002469
g+1 : 0.000449
g-1 : 0.000121
g+2 : 0.000273
g-2 : 0.000356
g+3 : 0.000124
g-3 : 0.000103
g+4 : 0.000336
g-4 : 0.000570
5 C s : 2.542115 s : 2.542115
pz : 0.928524 p : 2.730796
px : 0.909723
py : 0.892549
dz2 : 0.084292 d : 0.548816
dxz : 0.112733
dyz : 0.088435
dx2y2 : 0.135632
dxy : 0.127724
f0 : 0.006050 f : 0.052873
f+1 : 0.004998
f-1 : 0.005884
f+2 : 0.007252
f-2 : 0.007208
f+3 : 0.009793
f-3 : 0.011688
g0 : 0.000074 g : 0.001452
g+1 : 0.000090
g-1 : 0.000183
g+2 : 0.000095
g-2 : 0.000151
g+3 : 0.000180
g-3 : 0.000109
g+4 : 0.000291
g-4 : 0.000279
6 C s : 2.539714 s : 2.539714
pz : 0.922557 p : 2.712004
px : 0.894489
py : 0.894958
dz2 : 0.125008 d : 0.547770
dxz : 0.084194
dyz : 0.082905
dx2y2 : 0.104942
dxy : 0.150721
f0 : 0.006933 f : 0.052091
f+1 : 0.006756
f-1 : 0.004281
f+2 : 0.006935
f-2 : 0.008103
f+3 : 0.008012
f-3 : 0.011071
g0 : 0.000104 g : 0.001384
g+1 : 0.000080
g-1 : 0.000153
g+2 : 0.000209
g-2 : 0.000046
g+3 : 0.000173
g-3 : 0.000156
g+4 : 0.000300
g-4 : 0.000161
7 C s : 2.537447 s : 2.537447
pz : 0.909472 p : 2.708536
px : 0.884213
py : 0.914852
dz2 : 0.147894 d : 0.547732
dxz : 0.101905
dyz : 0.045070
dx2y2 : 0.130186
dxy : 0.122676
f0 : 0.005082 f : 0.052005
f+1 : 0.009746
f-1 : 0.005580
f+2 : 0.006807
f-2 : 0.007425
f+3 : 0.008293
f-3 : 0.009071
g0 : 0.000174 g : 0.001387
g+1 : 0.000080
g-1 : 0.000049
g+2 : 0.000169
g-2 : 0.000161
g+3 : 0.000159
g-3 : 0.000218
g+4 : 0.000092
g-4 : 0.000283
8 H s : 0.814032 s : 0.814032
pz : 0.083036 p : 0.237758
px : 0.087548
py : 0.067174
dz2 : 0.014773 d : 0.057799
dxz : 0.012979
dyz : 0.007246
dx2y2 : 0.010471
dxy : 0.012330
f0 : 0.000158 f : 0.001590
f+1 : 0.000467
f-1 : 0.000032
f+2 : 0.000241
f-2 : 0.000317
f+3 : 0.000155
f-3 : 0.000220
9 H s : 0.810019 s : 0.810019
pz : 0.108108 p : 0.239141
px : 0.056630
py : 0.074404
dz2 : 0.017229 d : 0.058226
dxz : 0.018141
dyz : 0.014856
dx2y2 : 0.003816
dxy : 0.004184
f0 : 0.000447 f : 0.001583
f+1 : 0.000364
f-1 : 0.000292
f+2 : 0.000213
f-2 : 0.000222
f+3 : 0.000024
f-3 : 0.000020
10 H s : 0.791548 s : 0.791548
pz : 0.107180 p : 0.229105
px : 0.052226
py : 0.069698
dz2 : 0.018038 d : 0.059196
dxz : 0.018260
dyz : 0.015107
dx2y2 : 0.003678
dxy : 0.004112
f0 : 0.000460 f : 0.001608
f+1 : 0.000379
f-1 : 0.000316
f+2 : 0.000196
f-2 : 0.000218
f+3 : 0.000021
f-3 : 0.000018
11 H s : 0.757034 s : 0.757034
pz : 0.103750 p : 0.231264
px : 0.059915
py : 0.067598
dz2 : 0.019558 d : 0.063918
dxz : 0.018250
dyz : 0.015656
dx2y2 : 0.004853
dxy : 0.005601
f0 : 0.000460 f : 0.001680
f+1 : 0.000368
f-1 : 0.000317
f+2 : 0.000245
f-2 : 0.000231
f+3 : 0.000042
f-3 : 0.000017
12 H s : 0.791753 s : 0.791753
pz : 0.067842 p : 0.230796
px : 0.076762
py : 0.086192
dz2 : 0.005878 d : 0.059469
dxz : 0.009235
dyz : 0.010016
dx2y2 : 0.020850
dxy : 0.013490
f0 : 0.000151 f : 0.001635
f+1 : 0.000129
f-1 : 0.000150
f+2 : 0.000081
f-2 : 0.000318
f+3 : 0.000357
f-3 : 0.000450
13 H s : 0.798328 s : 0.798328
pz : 0.066252 p : 0.230164
px : 0.057526
py : 0.106387
dz2 : 0.005015 d : 0.058931
dxz : 0.002952
dyz : 0.016194
dx2y2 : 0.016148
dxy : 0.018621
f0 : 0.000178 f : 0.001624
f+1 : 0.000049
f-1 : 0.000180
f+2 : 0.000202
f-2 : 0.000173
f+3 : 0.000359
f-3 : 0.000484
14 H s : 0.766694 s : 0.766694
pz : 0.106698 p : 0.233429
px : 0.068516
py : 0.058215
dz2 : 0.018241 d : 0.061615
dxz : 0.019091
dyz : 0.017282
dx2y2 : 0.002808
dxy : 0.004192
f0 : 0.000494 f : 0.001627
f+1 : 0.000395
f-1 : 0.000326
f+2 : 0.000162
f-2 : 0.000218
f+3 : 0.000017
f-3 : 0.000016
15 H s : 0.771055 s : 0.771055
pz : 0.082429 p : 0.230816
px : 0.090664
py : 0.057723
dz2 : 0.017686 d : 0.061835
dxz : 0.012304
dyz : 0.007045
dx2y2 : 0.010409
dxy : 0.014391
f0 : 0.000212 f : 0.001648
f+1 : 0.000456
f-1 : 0.000021
f+2 : 0.000240
f-2 : 0.000311
f+3 : 0.000172
f-3 : 0.000235
16 H s : 0.777112 s : 0.777112
pz : 0.070231 p : 0.228142
px : 0.078083
py : 0.079828
dz2 : 0.011400 d : 0.061385
dxz : 0.009702
dyz : 0.009237
dx2y2 : 0.019221
dxy : 0.011825
f0 : 0.000090 f : 0.001653
f+1 : 0.000252
f-1 : 0.000239
f+2 : 0.000150
f-2 : 0.000252
f+3 : 0.000295
f-3 : 0.000375
17 H s : 0.768421 s : 0.768421
pz : 0.110899 p : 0.229967
px : 0.059130
py : 0.059938
dz2 : 0.017327 d : 0.061909
dxz : 0.021490
dyz : 0.020060
dx2y2 : 0.001572
dxy : 0.001460
f0 : 0.000453 f : 0.001651
f+1 : 0.000538
f-1 : 0.000475
f+2 : 0.000092
f-2 : 0.000086
f+3 : 0.000004
f-3 : 0.000002
18 H s : 0.772327 s : 0.772327
pz : 0.062075 p : 0.226318
px : 0.061922
py : 0.102320
dz2 : 0.004716 d : 0.061537
dxz : 0.002890
dyz : 0.019481
dx2y2 : 0.016596
dxy : 0.017853
f0 : 0.000219 f : 0.001657
f+1 : 0.000054
f-1 : 0.000170
f+2 : 0.000220
f-2 : 0.000161
f+3 : 0.000341
f-3 : 0.000491
19 H s : 0.764434 s : 0.764434
pz : 0.109778 p : 0.229767
px : 0.056705
py : 0.063285
dz2 : 0.018476 d : 0.062199
dxz : 0.021207
dyz : 0.018996
dx2y2 : 0.001853
dxy : 0.001667
f0 : 0.000500 f : 0.001652
f+1 : 0.000544
f-1 : 0.000427
f+2 : 0.000093
f-2 : 0.000082
f+3 : 0.000005
f-3 : 0.000002
*****************************
* 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 6.2284 6.0000 -0.2284 3.9068 3.9068 -0.0000
1 C 6.1087 6.0000 -0.1087 3.9009 3.9009 -0.0000
2 C 5.9254 6.0000 0.0746 3.8351 3.8351 -0.0000
3 C 6.1820 6.0000 -0.1820 3.9415 3.9415 0.0000
4 C 6.0862 6.0000 -0.0862 3.8979 3.8979 -0.0000
5 C 6.1858 6.0000 -0.1858 3.9113 3.9113 0.0000
6 C 6.2390 6.0000 -0.2390 3.8894 3.8894 0.0000
7 C 6.2479 6.0000 -0.2479 3.8422 3.8422 -0.0000
8 H 0.9002 1.0000 0.0998 1.0250 1.0250 -0.0000
9 H 0.9123 1.0000 0.0877 1.0468 1.0468 -0.0000
10 H 0.9107 1.0000 0.0893 1.0377 1.0377 -0.0000
11 H 0.9127 1.0000 0.0873 1.0329 1.0329 -0.0000
12 H 0.8994 1.0000 0.1006 1.0332 1.0332 0.0000
13 H 0.9080 1.0000 0.0920 1.0228 1.0228 -0.0000
14 H 0.8890 1.0000 0.1110 1.0000 1.0000 0.0000
15 H 0.9073 1.0000 0.0927 1.0101 1.0101 0.0000
16 H 0.9018 1.0000 0.0982 1.0083 1.0083 0.0000
17 H 0.8797 1.0000 0.1203 1.0150 1.0150 0.0000
18 H 0.8970 1.0000 0.1030 1.0164 1.0164 -0.0000
19 H 0.8787 1.0000 0.1213 1.0205 1.0205 0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.8440 B( 0-C , 8-H ) : 0.9912 B( 0-C , 9-H ) : 0.9954
B( 1-C , 2-C ) : 0.9885 B( 1-C , 10-H ) : 0.9871 B( 2-C , 3-C ) : 0.9731
B( 2-C , 7-C ) : 0.8804 B( 2-C , 11-H ) : 0.9547 B( 3-C , 4-C ) : 1.8417
B( 3-C , 12-H ) : 0.9918 B( 4-C , 5-C ) : 0.9952 B( 4-C , 13-H ) : 0.9839
B( 5-C , 6-C ) : 0.9473 B( 5-C , 14-H ) : 0.9630 B( 5-C , 15-H ) : 0.9716
B( 6-C , 7-C ) : 0.9388 B( 6-C , 16-H ) : 0.9840 B( 6-C , 17-H ) : 0.9791
B( 7-C , 18-H ) : 0.9888 B( 7-C , 19-H ) : 0.9792
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 1 min 3 sec
Total time .... 63.328 sec
Sum of individual times .... 60.610 sec ( 95.7%)
SCF preparation .... 0.630 sec ( 1.0%)
Fock matrix formation .... 54.165 sec ( 85.5%)
Startup .... 0.195 sec ( 0.4% of F)
Split-RI-J .... 44.795 sec ( 82.7% of F)
XC integration .... 11.006 sec ( 20.3% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 1.427 sec ( 13.0% of XC)
Density eval. .... 3.600 sec ( 32.7% of XC)
XC-Functional eval. .... 0.056 sec ( 0.5% of XC)
XC-Potential eval. .... 4.878 sec ( 44.3% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.649 sec ( 1.0%)
Total Energy calculation .... 0.264 sec ( 0.4%)
Population analysis .... 0.195 sec ( 0.3%)
Orbital Transformation .... 0.544 sec ( 0.9%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 2.259 sec ( 3.6%)
SOSCF solution .... 1.905 sec ( 3.0%)
Finished LeanSCF after 63.4 sec
Maximum memory used throughout the entire LEANSCF-calculation: 154.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY INTEGRAL CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 20
Number of basis functions ... 1196
Max core memory ... 4096 MB
Dipole integrals ... YES
Quadrupole integrals ... NO
Linear momentum integrals ... NO
Angular momentum integrals ... NO
Higher moments length integrals ... NO
Higher moments velocity integrals ... NO
Kinetic energy integrals ... NO
GIAO right hand sides ... NO
GIAO dipole derivative integrals ... NO
SOC integrals ... NO
EPR diamagnetic integrals (GIAO) ... NO
EPR gauge integrals ... NO
Field gradient integrals ... NO ( 0 nuclei)
Spin-dipole/Fermi contact integrals ... YES ( 12 nuclei)
Contact density integrals ... NO ( 0 nuclei)
Nucleus-orbit integrals ... YES ( 12 nuclei)
Geometric perturbations ... NO ( 20 nuclei)
Choice of electric origin ... Center of mass
Position of electric origin ... ( 0.1039, 0.1724, -0.0318)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000)
Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec)
Calculating integrals ... Nucleus-Orbit integrals done ( 2.7 sec)
Calculating integrals ... SD/FC/EFG integrals done ( 2.2 sec)
Property integrals calculated in 5.0 sec
Maximum memory used throughout the entire PROPINT-calculation: 157.3 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -311.741154245968
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF RESPONSE CALCULATION
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 20
Number of basis functions ... 1196
Max core memory ... 4096 MB
Electric field perturbation ... NO
Quadrupolar field perturbation ... NO
Magnetic field perturbation (no GIAO) ... NO
Magnetic field perturbation (with GIAO) ... NO
Linear momentum (velocity) perturbation ... NO
Spin-orbit coupling perturbation ... NO
Choice of electric origin ... Center of mass
Position of electric origin ... 0.103938 0.172430 -0.031794
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Nuclear geometric perturbations ... NO ( 60 perturbations)
Nucleus-orbit perturbations ... YES ( 30 perturbations)
Spin-dipole/Fermi contact perturbations ... YES ( 70 perturbations)
Total number of real perturbations ... 0
Total number of imaginary perturbations ... 30
Total number of triplet perturbations ... 70
Total number of SOC perturbations ... 0
Using XC Grid ... (orca_sscc.grid_cpscf.tmp)
Recalculating density on grid ... (orca_sscc.grho_cpscf0.tmp) done
Calculating the xc-kernel ... (orca_sscc.fxc_cpscf0.tmp) done
***************************
* IMAGINARY PERTURBATIONS *
***************************
-------------------
SHARK CP-SCF DRIVER
-------------------
Dimension of the orbital basis ... 1196
Dimension of the CPSCF-problem ... 34980
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 30
Perturbation type ... IMAGINARY
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 3.0318e-17 ( 1.2 sec 30/ 30 done)
CP-SCF equations solved in 1.2 sec
Response densities calculated in 0.8 sec
*************************
* TRIPLET PERTURBATIONS *
*************************
-------------------
SHARK CP-SCF DRIVER
-------------------
Dimension of the orbital basis ... 1196
Dimension of the CPSCF-problem ... 34980
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 70
Perturbation type ... TRIPLET
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 6.9933e-01 ( 16.8 sec 0/ 70 done)
ITERATION 1: ||err||_max = 8.2719e-02 ( 16.5 sec 0/ 70 done)
ITERATION 2: ||err||_max = 2.2356e-02 ( 16.3 sec 0/ 70 done)
ITERATION 3: ||err||_max = 2.0196e-03 ( 16.4 sec 5/ 70 done)
ITERATION 4: ||err||_max = 2.6776e-04 ( 15.3 sec 60/ 70 done)
ITERATION 5: ||err||_max = 2.8690e-05 ( 2.4 sec 70/ 70 done)
CP-SCF equations solved in 83.7 sec
Response densities calculated in 0.0 sec
Maximum memory used throughout the entire SCFRESP-calculation: 1664.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 20
Number of basis functions ... 1196
Max core memory ... 4096 MB
Electric properties:
Dipole moment ... YES
Quadrupole moment ... NO
Static polarizability (Dipole/Dipole) ... NO
Static polarizability (Dipole/Quad.) ... NO
Static polarizability (Quad./Quad.) ... NO
Static polarizability (Velocity) ... NO
Static hyperpolarizability ... NO
Atomic electric properties:
Dipole moment ... NO
Quadrupole moment ... NO
Static polarizability ... NO
Choice of electric origin ... Center of mass
Position of electric origin ... 0.103938 0.172430 -0.031794
General magnetic properties:
Magnetizability ... NO
EPR properties:
g-Tensor (aka g-matrix) ... NO
Zero-Field splitting spin-orbit ... NO
Zero-field splitting spin-spin ... NO
Hyperfine couplings ... NO ( 0 nuclei)
Quadrupole couplings ... NO ( 0 nuclei)
Contact density ... NO ( 0 nuclei)
NMR properties:
Chemical shifts ... NO ( 0 nuclei)
Spin-rotation constants ... NO ( 0 nuclei)
Spin-spin couplings ... YES ( 12 nuclei, 53 pairs)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Properties with geometric perturbations:
SCF Hessian ... NO
IR spectrum ... NO
VCD spectrum ... NO
X-ray spectroscopy properties:
SCF XES/XAS/RIXS spectra ... NO
SCF SOC stabilization energy ... NO
Diagonal Born-Oppenheimer correction ... NO
-------------
DIPOLE MOMENT
-------------
Method : SCF
Type of density : Electron Density
Multiplicity : 1
Irrep : 0
Energy : -311.7411542459684597 Eh
Basis : AO
X Y Z
Electronic contribution: 0.870522903 1.756095598 -0.348794207
Nuclear contribution : -1.126577461 -1.868939803 0.344609350
-----------------------------------------
Total Dipole Moment : -0.256054558 -0.112844205 -0.004184857
-----------------------------------------
Magnitude (a.u.) : 0.279848645
Magnitude (Debye) : 0.711318727
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.146737 0.044865 0.037025
Rotational constants in MHz : 4399.054275 1345.032531 1109.973020
Dipole components along the rotational axes:
x,y,z [a.u.] : 0.239180 -0.145266 -0.002414
x,y,z [Debye]: 0.607948 -0.369237 -0.006136
Dipole moment calculation done in 0.1 sec
-----------------------------------------------------------------------
NMR SPIN-SPIN COUPLING CONSTANTS
================================
Number of nuclear pairs to calculate something: 53
----
Number of nuclear pairs to calculate DSO terms: 53
Number of nuclear pairs to calculate PSO terms: 53
Number of nuclear pairs to calculate FC terms: 53
Number of nuclear pairs to calculate SD terms: 53
Number of nuclear pairs to calculate SD/FC terms: 53
-----------------------------------------------------------------------
Performing DSO num. integration ... done ( 0.3 sec)
Processing PSO nuclear pairs ... done ( 1.3 sec)
Processing SD/FC nuclear pairs ... done ( 2.4 sec)
-----------------------------------------------------------
NUCLEUS A = H 8 NUCLEUS B = H 9
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8801
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-7.5218 0.2973 0.3317
3.7809 -5.7703 3.9719
8.9122 2.3202 3.2890
Paramagnetic contribution to J (Hz):
7.6743 -0.4261 0.0103
-3.4320 4.9584 -2.7812
-7.3958 -1.3578 -1.4246
Fermi-contact contribution to J (Hz):
3.0636 0.0000 0.0000
0.0000 3.0636 0.0000
0.0000 0.0000 3.0636
Spin-dipolar contribution to J (Hz):
0.6685 -0.5504 -0.9504
0.2041 -0.0447 0.4180
0.9070 0.0608 0.4042
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-1.9691 1.0294 -0.0964
1.0294 2.6643 -1.7095
-0.0964 -1.7095 -0.6951
Total spin-spin coupling tensor J (Hz):
1.9155 0.3501 -0.7048
1.5824 4.8713 -0.1008
2.3270 -0.6862 4.6371
Diagonalized JT*J matrix:
J[8,9](DSO) -8.542 -6.631 5.170 iso= -3.334
J[8,9](PSO) 8.542 5.411 -2.744 iso= 3.736
J[8,9](FC) 3.064 3.064 3.064 iso= 3.064
J[8,9](SD) 0.716 -0.174 0.486 iso= 0.343
J[8,9](SD/FC) -2.192 3.548 -1.356 iso= 0.000
--------------- --------------- --------------- ---------------
J[8,9](Total) 1.588 5.217 4.620 iso= 3.808
-----------------------------------------------------------
NUCLEUS A = H 8 NUCLEUS B = H 10
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4657
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.3145 -0.3075 1.0848
-2.9765 -1.2359 -0.6392
-5.4444 0.6183 -2.6008
Paramagnetic contribution to J (Hz):
-1.7170 -0.2574 -1.9599
2.6272 0.8178 0.6316
5.1003 -0.7330 1.6809
Fermi-contact contribution to J (Hz):
10.3707 0.0000 0.0000
0.0000 10.3707 0.0000
0.0000 0.0000 10.3707
Spin-dipolar contribution to J (Hz):
0.1047 0.0951 0.3692
-0.2301 -0.1276 -0.0170
-0.4383 0.1365 -0.0373
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2905 0.1445 0.1716
0.1445 0.1077 -0.0177
0.1716 -0.0177 0.1829
Total spin-spin coupling tensor J (Hz):
10.7825 -0.3252 -0.3343
-0.4349 9.9326 -0.0424
-0.6108 0.0042 9.5965
Diagonalized JT*J matrix:
J[8,10](DSO) -3.594 -1.549 3.621 iso= -0.507
J[8,10](PSO) 2.397 1.067 -2.683 iso= 0.261
J[8,10](FC) 10.371 10.371 10.371 iso= 10.371
J[8,10](SD) -0.032 -0.166 0.137 iso= -0.020
J[8,10](SD/FC) 0.246 0.142 -0.387 iso= 0.000
--------------- --------------- --------------- ---------------
J[8,10](Total) 9.387 9.865 11.059 iso= 10.104
-----------------------------------------------------------
NUCLEUS A = H 8 NUCLEUS B = H 11
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7217
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.9628 0.1854 1.2487
0.9393 -2.5982 0.4056
3.3246 0.0500 -0.8648
Paramagnetic contribution to J (Hz):
1.0896 -0.1867 -1.1228
-0.9171 2.4361 -0.4412
-3.1366 -0.0941 0.6968
Fermi-contact contribution to J (Hz):
0.0770 0.0000 0.0000
0.0000 0.0770 0.0000
0.0000 0.0000 0.0770
Spin-dipolar contribution to J (Hz):
0.0108 0.0215 0.0550
-0.0357 0.0096 -0.0132
-0.0854 0.0154 0.0036
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1585 0.0373 -0.1594
0.0373 0.2718 -0.1463
-0.1594 -0.1463 -0.1133
Total spin-spin coupling tensor J (Hz):
0.0562 0.0575 0.0215
0.0238 0.1962 -0.1951
-0.0568 -0.1749 -0.2007
Diagonalized JT*J matrix:
J[8,11](DSO) -1.780 -2.291 -0.355 iso= -1.475
J[8,11](PSO) 1.847 2.151 0.224 iso= 1.407
J[8,11](FC) 0.077 0.077 0.077 iso= 0.077
J[8,11](SD) 0.017 0.007 0.000 iso= 0.008
J[8,11](SD/FC) -0.125 0.277 -0.152 iso= 0.000
--------------- --------------- --------------- ---------------
J[8,11](Total) 0.037 0.220 -0.205 iso= 0.017
-----------------------------------------------------------
NUCLEUS A = H 8 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3269
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.5181 0.1638 0.4429
-2.2249 -0.5731 -1.0170
0.9970 -0.1884 -0.5573
Paramagnetic contribution to J (Hz):
0.5721 -0.2517 -0.3639
2.1210 0.5632 0.9699
-0.9380 0.1681 0.5123
Fermi-contact contribution to J (Hz):
0.1053 0.0000 0.0000
0.0000 0.1053 0.0000
0.0000 0.0000 0.1053
Spin-dipolar contribution to J (Hz):
0.0226 -0.0257 -0.0327
-0.0161 0.0114 0.0110
-0.0237 -0.0175 0.0307
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0391 0.0358 0.0293
0.0358 -0.0169 -0.0373
0.0293 -0.0373 0.0561
Total spin-spin coupling tensor J (Hz):
0.1427 -0.0777 0.0757
-0.0843 0.0899 -0.0734
0.0646 -0.0751 0.1470
Diagonalized JT*J matrix:
J[8,12](DSO) -1.410 -1.229 0.990 iso= -0.550
J[8,12](PSO) 1.340 1.166 -0.859 iso= 0.549
J[8,12](FC) 0.105 0.105 0.105 iso= 0.105
J[8,12](SD) -0.008 0.056 0.016 iso= 0.022
J[8,12](SD/FC) -0.002 -0.024 0.026 iso= 0.000
--------------- --------------- --------------- ---------------
J[8,12](Total) 0.026 0.075 0.279 iso= 0.127
-----------------------------------------------------------
NUCLEUS A = H 8 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4253
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.0752 0.1258 0.7349
2.2744 -0.8426 0.6667
-0.0114 0.0173 -1.1578
Paramagnetic contribution to J (Hz):
0.0334 -0.0568 -0.6994
-2.1917 0.7773 -0.6516
0.0218 -0.0293 1.0912
Fermi-contact contribution to J (Hz):
0.1598 0.0000 0.0000
0.0000 0.1598 0.0000
0.0000 0.0000 0.1598
Spin-dipolar contribution to J (Hz):
0.0183 0.0206 -0.0290
-0.0142 0.0134 0.0146
-0.0317 0.0166 0.0125
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0695 0.0027 0.0656
0.0027 0.0430 0.0388
0.0656 0.0388 0.0265
Total spin-spin coupling tensor J (Hz):
0.2171 0.0922 0.0720
0.0712 0.1509 0.0685
0.0443 0.0434 0.1321
Diagonalized JT*J matrix:
J[8,18](DSO) -1.517 -1.282 0.874 iso= -0.642
J[8,18](PSO) 1.439 1.241 -0.778 iso= 0.634
J[8,18](FC) 0.160 0.160 0.160 iso= 0.160
J[8,18](SD) -0.009 0.047 0.006 iso= 0.015
J[8,18](SD/FC) 0.011 -0.057 0.046 iso= -0.000
--------------- --------------- --------------- ---------------
J[8,18](Total) 0.083 0.109 0.308 iso= 0.167
-----------------------------------------------------------
NUCLEUS A = H 8 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5375
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.7568 0.0826 0.6969
0.3656 -1.2086 0.1428
-1.7792 -0.1188 -1.4690
Paramagnetic contribution to J (Hz):
-0.6148 -0.0401 -0.7076
-0.3482 1.1418 -0.1383
1.7515 0.1324 1.4066
Fermi-contact contribution to J (Hz):
-0.0013 0.0000 0.0000
0.0000 -0.0013 0.0000
0.0000 0.0000 -0.0013
Spin-dipolar contribution to J (Hz):
-0.0316 -0.0205 0.0108
0.0140 0.0071 -0.0115
0.0187 0.0314 -0.0326
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0037 -0.0119 -0.0088
-0.0119 0.0071 -0.0055
-0.0088 -0.0055 -0.0034
Total spin-spin coupling tensor J (Hz):
0.1055 0.0100 -0.0087
0.0196 -0.0538 -0.0125
-0.0177 0.0395 -0.0997
Diagonalized JT*J matrix:
J[8,19](DSO) -1.243 0.166 -0.844 iso= -0.640
J[8,19](PSO) 1.186 -0.108 0.856 iso= 0.645
J[8,19](FC) -0.001 -0.001 -0.001 iso= -0.001
J[8,19](SD) 0.008 -0.048 -0.017 iso= -0.019
J[8,19](SD/FC) -0.000 0.003 -0.003 iso= -0.000
--------------- --------------- --------------- ---------------
J[8,19](Total) -0.051 0.012 -0.009 iso= -0.016
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 10
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1126
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-4.6059 -1.0792 -2.4109
-1.4266 -3.8945 2.2988
-3.2376 2.4417 -0.6055
Paramagnetic contribution to J (Hz):
4.5584 0.9027 2.0986
1.2018 3.5910 -2.4006
2.8077 -2.5256 -0.0994
Fermi-contact contribution to J (Hz):
17.7988 0.0000 0.0000
0.0000 17.7988 0.0000
0.0000 0.0000 17.7988
Spin-dipolar contribution to J (Hz):
0.4339 -0.0514 0.0990
-0.0500 0.0004 0.0917
0.1046 0.0885 0.2287
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-1.3218 0.3379 0.0111
0.3379 0.4375 0.1776
0.0111 0.1776 0.8843
Total spin-spin coupling tensor J (Hz):
16.8633 0.1099 -0.2020
0.0631 17.9332 0.1675
-0.3142 0.1823 18.2069
Diagonalized JT*J matrix:
J[9,10](DSO) -5.358 -5.099 1.352 iso= -3.035
J[9,10](PSO) 5.187 4.795 -1.932 iso= 2.683
J[9,10](FC) 17.799 17.799 17.799 iso= 17.799
J[9,10](SD) 0.467 -0.045 0.242 iso= 0.221
J[9,10](SD/FC) -1.291 0.431 0.860 iso= -0.000
--------------- --------------- --------------- ---------------
J[9,10](Total) 16.803 17.881 18.319 iso= 17.668
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 11
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4231
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.3357 -1.1270 -2.0169
1.0274 1.6208 -0.1609
3.6062 -1.2839 0.4634
Paramagnetic contribution to J (Hz):
-2.5517 0.9874 2.2598
-1.1633 -2.0210 0.0706
-3.3521 1.1953 -0.9510
Fermi-contact contribution to J (Hz):
-0.4741 0.0000 0.0000
0.0000 -0.4741 0.0000
0.0000 0.0000 -0.4741
Spin-dipolar contribution to J (Hz):
0.1346 0.0024 0.0731
-0.0575 0.0108 0.0300
-0.0629 0.0526 0.0956
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.7533 -0.1053 0.2245
-0.1053 -0.2201 -0.1887
0.2245 -0.1887 -0.5333
Total spin-spin coupling tensor J (Hz):
1.1978 -0.2425 0.5406
-0.2987 -1.0836 -0.2491
0.4157 -0.2248 -1.3994
Diagonalized JT*J matrix:
J[9,11](DSO) 1.884 3.144 0.392 iso= 1.807
J[9,11](PSO) -2.276 -2.397 -0.852 iso= -1.841
J[9,11](FC) -0.474 -0.474 -0.474 iso= -0.474
J[9,11](SD) -0.011 0.141 0.111 iso= 0.080
J[9,11](SD/FC) -0.168 0.713 -0.545 iso= -0.000
--------------- --------------- --------------- ---------------
J[9,11](Total) -1.045 1.128 -1.367 iso= -0.428
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8675
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.6864 -0.1873 -0.8930
-2.1243 1.0942 1.2474
0.5967 -0.4301 -0.8716
Paramagnetic contribution to J (Hz):
0.7244 0.0163 0.8894
1.9574 -1.0170 -1.2444
-0.5912 0.4660 0.7568
Fermi-contact contribution to J (Hz):
0.0404 0.0000 0.0000
0.0000 0.0404 0.0000
0.0000 0.0000 0.0404
Spin-dipolar contribution to J (Hz):
0.0398 0.0120 -0.0262
-0.0124 0.0106 -0.0085
0.0145 -0.0352 -0.0206
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1090 0.0050 -0.0196
0.0050 0.1142 0.0183
-0.0196 0.0183 -0.0052
Total spin-spin coupling tensor J (Hz):
0.0093 -0.1540 -0.0494
-0.1744 0.2424 0.0127
0.0004 0.0190 -0.1002
Diagonalized JT*J matrix:
J[9,12](DSO) -1.251 -0.924 1.711 iso= -0.155
J[9,12](PSO) 1.143 0.820 -1.499 iso= 0.155
J[9,12](FC) 0.040 0.040 0.040 iso= 0.040
J[9,12](SD) 0.037 -0.021 0.014 iso= 0.010
J[9,12](SD/FC) -0.038 -0.022 0.060 iso= 0.000
--------------- --------------- --------------- ---------------
J[9,12](Total) -0.069 -0.107 0.328 iso= 0.051
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7276
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.5770 -0.5413 -1.3328
2.3787 -0.2758 -1.2703
-0.3814 0.0660 0.1839
Paramagnetic contribution to J (Hz):
-0.4056 0.6422 1.2300
-2.2649 0.1595 1.2412
0.2837 -0.1255 -0.2644
Fermi-contact contribution to J (Hz):
0.1246 0.0000 0.0000
0.0000 0.1246 0.0000
0.0000 0.0000 0.1246
Spin-dipolar contribution to J (Hz):
0.0339 -0.0219 -0.0146
0.0115 0.0305 -0.0078
0.0148 0.0250 -0.0197
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0533 0.0642 -0.0644
0.0642 0.0388 -0.0336
-0.0644 -0.0336 0.0145
Total spin-spin coupling tensor J (Hz):
0.2766 0.1432 -0.1819
0.1895 0.0776 -0.0705
-0.1473 -0.0681 0.0388
Diagonalized JT*J matrix:
J[9,18](DSO) -0.835 -0.442 1.762 iso= 0.162
J[9,18](PSO) 0.683 0.334 -1.528 iso= -0.170
J[9,18](FC) 0.125 0.125 0.125 iso= 0.125
J[9,18](SD) 0.035 -0.007 0.017 iso= 0.015
J[9,18](SD/FC) -0.015 -0.056 0.071 iso= 0.000
--------------- --------------- --------------- ---------------
J[9,18](Total) -0.007 -0.046 0.447 iso= 0.131
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4059
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.4889 -0.6496 -1.4959
0.2137 -1.8517 -0.1418
-2.0958 0.3636 -0.5271
Paramagnetic contribution to J (Hz):
0.5998 0.6468 1.3963
-0.2179 1.7666 0.1533
1.9769 -0.3555 0.5090
Fermi-contact contribution to J (Hz):
-0.0076 0.0000 0.0000
0.0000 -0.0076 0.0000
0.0000 0.0000 -0.0076
Spin-dipolar contribution to J (Hz):
-0.0251 -0.0183 0.0384
-0.0016 -0.0188 0.0066
-0.0226 -0.0246 0.0170
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1429 -0.0412 -0.0764
-0.0412 0.0378 0.0085
-0.0764 0.0085 0.1050
Total spin-spin coupling tensor J (Hz):
-0.0647 -0.0623 -0.1377
-0.0471 -0.0737 0.0266
-0.2179 -0.0081 0.0962
Diagonalized JT*J matrix:
J[9,19](DSO) -1.894 -1.611 0.637 iso= -0.956
J[9,19](PSO) 1.806 1.544 -0.475 iso= 0.958
J[9,19](FC) -0.008 -0.008 -0.008 iso= -0.008
J[9,19](SD) -0.003 0.002 -0.026 iso= -0.009
J[9,19](SD/FC) 0.034 0.032 -0.065 iso= -0.000
--------------- --------------- --------------- ---------------
J[9,19](Total) -0.065 -0.041 0.063 iso= -0.014
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 11
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1018
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.6867 0.4311 0.6130
0.6641 -3.8645 2.3727
1.3072 2.3971 1.8378
Paramagnetic contribution to J (Hz):
5.4327 -0.3062 -0.2967
-0.6009 3.6340 -2.1971
-1.1304 -2.1926 -1.5315
Fermi-contact contribution to J (Hz):
10.8024 0.0000 0.0000
0.0000 10.8024 0.0000
0.0000 0.0000 10.8024
Spin-dipolar contribution to J (Hz):
-0.0487 0.0033 -0.0462
-0.0070 0.0361 -0.0410
-0.0524 -0.0353 -0.0740
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.4116 -0.1726 -0.6499
-0.1726 0.3942 -0.0152
-0.6499 -0.0152 0.0175
Total spin-spin coupling tensor J (Hz):
10.0880 -0.0443 -0.3797
-0.1164 11.0022 0.1193
-0.5254 0.1539 11.0522
Diagonalized JT*J matrix:
J[10,11](DSO) -3.937 -4.655 0.879 iso= -2.571
J[10,11](PSO) 3.936 4.371 -0.772 iso= 2.512
J[10,11](FC) 10.802 10.802 10.802 iso= 10.802
J[10,11](SD) -0.087 0.049 -0.049 iso= -0.029
J[10,11](SD/FC) -0.806 0.356 0.450 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,11](Total) 9.908 10.923 11.311 iso= 10.714
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0209
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.6073 0.7604 -0.0329
-1.3021 -0.4124 -4.0002
0.5273 0.0242 2.0958
Paramagnetic contribution to J (Hz):
1.4618 -0.8956 0.2139
1.1662 0.3961 3.6967
-0.3378 -0.3178 -1.9013
Fermi-contact contribution to J (Hz):
-0.1641 0.0000 0.0000
0.0000 -0.1641 0.0000
0.0000 0.0000 -0.1641
Spin-dipolar contribution to J (Hz):
-0.0100 -0.0082 0.0181
0.0079 0.0374 -0.0277
0.0253 0.0008 0.0451
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0307 0.1214 -0.2222
0.1214 -0.0777 0.0000
-0.2222 0.0000 0.1084
Total spin-spin coupling tensor J (Hz):
-0.3503 -0.0219 -0.0232
-0.0066 -0.2207 -0.3312
-0.0074 -0.2927 0.1838
Diagonalized JT*J matrix:
J[10,12](DSO) -0.019 1.052 -0.956 iso= 0.025
J[10,12](PSO) 0.218 -1.069 0.808 iso= -0.014
J[10,12](FC) -0.164 -0.164 -0.164 iso= -0.164
J[10,12](SD) 0.024 0.014 0.035 iso= 0.024
J[10,12](SD/FC) -0.230 0.261 -0.031 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,12](Total) -0.172 0.093 -0.309 iso= -0.129
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5382
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.4154 0.0021 1.4895
-1.5111 -0.9193 -1.6901
0.3451 0.0234 -0.5080
Paramagnetic contribution to J (Hz):
0.4646 -0.0567 -1.4270
1.4287 0.9042 1.6430
-0.2621 -0.0567 0.4803
Fermi-contact contribution to J (Hz):
0.0771 0.0000 0.0000
0.0000 0.0771 0.0000
0.0000 0.0000 0.0771
Spin-dipolar contribution to J (Hz):
0.0291 -0.0098 0.0067
0.0172 -0.0075 -0.0025
-0.0345 -0.0230 0.0132
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0749 -0.0035 -0.0093
-0.0035 0.0326 -0.0318
-0.0093 -0.0318 0.0423
Total spin-spin coupling tensor J (Hz):
0.0806 -0.0678 0.0598
-0.0688 0.0872 -0.0813
0.0392 -0.0881 0.1049
Diagonalized JT*J matrix:
J[10,13](DSO) -1.525 -1.302 0.984 iso= -0.614
J[10,13](PSO) 1.468 1.257 -0.876 iso= 0.616
J[10,13](FC) 0.077 0.077 0.077 iso= 0.077
J[10,13](SD) -0.012 0.039 0.008 iso= 0.012
J[10,13](SD/FC) -0.004 -0.030 0.034 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,13](Total) 0.004 0.041 0.228 iso= 0.091
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5196
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.0902 0.4784 1.6431
-0.3067 -0.3831 -0.2212
-1.1075 0.0167 -0.6743
Paramagnetic contribution to J (Hz):
-0.9721 -0.4853 -1.6081
0.3042 0.3081 0.2155
1.1456 -0.0203 0.6057
Fermi-contact contribution to J (Hz):
-0.1059 0.0000 0.0000
0.0000 -0.1059 0.0000
0.0000 0.0000 -0.1059
Spin-dipolar contribution to J (Hz):
0.0050 -0.0038 0.0012
-0.0016 -0.0042 0.0052
-0.0042 0.0047 0.0037
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0558 0.0447 -0.0820
0.0447 0.0258 0.0182
-0.0820 0.0182 -0.0817
Total spin-spin coupling tensor J (Hz):
0.0730 0.0340 -0.0459
0.0406 -0.1593 0.0177
-0.0480 0.0192 -0.2525
Diagonalized JT*J matrix:
J[10,14](DSO) 0.981 -0.462 -0.486 iso= 0.011
J[10,14](PSO) -0.883 0.388 0.436 iso= -0.019
J[10,14](FC) -0.106 -0.106 -0.106 iso= -0.106
J[10,14](SD) 0.004 -0.000 0.001 iso= 0.001
J[10,14](SD/FC) 0.088 0.022 -0.110 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,14](Total) 0.084 -0.158 -0.264 iso= -0.113
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9266
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.1826 0.9627 1.5758
1.1257 -0.8897 0.9891
-0.2342 0.0086 -1.3835
Paramagnetic contribution to J (Hz):
0.2655 -0.9014 -1.5357
-1.0448 0.8669 -0.9612
0.2934 0.0230 1.3415
Fermi-contact contribution to J (Hz):
-0.0019 0.0000 0.0000
0.0000 -0.0019 0.0000
0.0000 0.0000 -0.0019
Spin-dipolar contribution to J (Hz):
0.0119 -0.0058 0.0015
0.0054 0.0003 0.0049
-0.0033 -0.0056 0.0053
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0553 -0.0106 -0.0335
-0.0106 0.0728 -0.0123
-0.0335 -0.0123 -0.0175
Total spin-spin coupling tensor J (Hz):
0.0375 0.0449 0.0081
0.0757 0.0485 0.0205
0.0225 0.0137 -0.0560
Diagonalized JT*J matrix:
J[10,16](DSO) -1.636 -1.529 0.709 iso= -0.819
J[10,16](PSO) 1.584 1.477 -0.587 iso= 0.825
J[10,16](FC) -0.002 -0.002 -0.002 iso= -0.002
J[10,16](SD) 0.005 0.006 0.007 iso= 0.006
J[10,16](SD/FC) 0.035 -0.010 -0.025 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,16](Total) -0.014 -0.059 0.103 iso= 0.010
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7887
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.4327 0.6352 1.4427
0.7200 -1.6298 0.9260
1.3927 0.8270 -0.3005
Paramagnetic contribution to J (Hz):
1.4828 -0.5813 -1.3328
-0.6708 1.5795 -0.8781
-1.3096 -0.7831 0.3099
Fermi-contact contribution to J (Hz):
0.1641 0.0000 0.0000
0.0000 0.1641 0.0000
0.0000 0.0000 0.1641
Spin-dipolar contribution to J (Hz):
0.0051 -0.0008 0.0062
-0.0003 0.0021 0.0035
-0.0078 -0.0072 0.0107
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1530 -0.0712 0.0035
-0.0712 0.0666 0.0003
0.0035 0.0003 0.0864
Total spin-spin coupling tensor J (Hz):
0.0664 -0.0181 0.1197
-0.0223 0.1825 0.0517
0.0788 0.0370 0.2706
Diagonalized JT*J matrix:
J[10,17](DSO) -2.027 -2.077 0.741 iso= -1.121
J[10,17](PSO) 2.024 2.003 -0.655 iso= 1.124
J[10,17](FC) 0.164 0.164 0.164 iso= 0.164
J[10,17](SD) 0.006 0.003 0.009 iso= 0.006
J[10,17](SD/FC) -0.147 0.088 0.060 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,17](Total) 0.019 0.182 0.318 iso= 0.173
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.3261
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.9985 0.5885 1.2974
2.0888 1.1465 3.3306
0.0233 0.3650 -1.1327
Paramagnetic contribution to J (Hz):
1.9855 -0.3275 -1.1856
-1.8497 -1.0443 -3.1585
0.0697 -0.2104 1.0226
Fermi-contact contribution to J (Hz):
-0.2035 0.0000 0.0000
0.0000 -0.2035 0.0000
0.0000 0.0000 -0.2035
Spin-dipolar contribution to J (Hz):
-0.0276 0.0223 0.0164
-0.0087 -0.0180 0.0327
-0.0207 -0.0156 0.0067
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1662 -0.2117 -0.0727
-0.2117 0.0599 0.0528
-0.0727 0.0528 0.1063
Total spin-spin coupling tensor J (Hz):
-0.4103 0.0716 0.0556
0.0186 -0.0595 0.2577
-0.0003 0.1919 -0.2007
Diagonalized JT*J matrix:
J[10,18](DSO) 2.614 -2.168 -2.431 iso= -0.662
J[10,18](PSO) -2.319 1.967 2.315 iso= 0.655
J[10,18](FC) -0.204 -0.204 -0.204 iso= -0.204
J[10,18](SD) -0.004 -0.007 -0.028 iso= -0.013
J[10,18](SD/FC) 0.008 0.052 -0.060 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,18](Total) 0.096 -0.358 -0.408 iso= -0.223
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5472
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.7334 1.8906 2.7121
0.5195 2.2680 1.2658
-2.4159 -1.5440 -0.1241
Paramagnetic contribution to J (Hz):
-2.2624 -1.4270 -2.6181
-0.0570 -2.3445 -1.2170
2.4569 1.5764 -0.2348
Fermi-contact contribution to J (Hz):
-0.2599 0.0000 0.0000
0.0000 -0.2599 0.0000
0.0000 0.0000 -0.2599
Spin-dipolar contribution to J (Hz):
0.0713 0.0491 -0.1061
0.0497 0.0315 -0.0102
0.0871 0.0762 0.0387
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.2700 0.2916 0.1046
0.2916 0.1475 -0.0145
0.1046 -0.0145 -0.4175
Total spin-spin coupling tensor J (Hz):
0.5524 0.8043 0.0924
0.8038 -0.1574 0.0241
0.2328 0.0942 -0.9975
Diagonalized JT*J matrix:
J[10,19](DSO) 1.326 0.743 2.808 iso= 1.626
J[10,19](PSO) -1.661 -0.811 -2.369 iso= -1.614
J[10,19](FC) -0.260 -0.260 -0.260 iso= -0.260
J[10,19](SD) -0.009 0.067 0.084 iso= 0.047
J[10,19](SD/FC) -0.072 -0.159 0.230 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,19](Total) -0.676 -0.419 0.493 iso= -0.201
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6585
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.0010 1.8784 0.5157
-1.9151 3.5448 4.4692
0.2209 -0.6203 -2.3022
Paramagnetic contribution to J (Hz):
2.6826 -1.9694 -0.5619
1.7937 -2.8252 -4.2831
-0.2137 0.7941 1.9686
Fermi-contact contribution to J (Hz):
2.0469 0.0000 0.0000
0.0000 2.0469 0.0000
0.0000 0.0000 2.0469
Spin-dipolar contribution to J (Hz):
0.0085 0.0582 -0.0099
-0.1308 0.0905 0.0432
-0.1060 -0.0649 0.0202
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1159 0.7303 0.1206
0.7303 -0.0180 0.1479
0.1206 0.1479 0.1339
Total spin-spin coupling tensor J (Hz):
1.6212 0.6974 0.0645
0.4780 2.8390 0.3773
0.0218 0.2568 1.8674
Diagonalized JT*J matrix:
J[11,12](DSO) -2.168 -2.975 3.384 iso= -0.586
J[11,12](PSO) 2.041 2.615 -2.829 iso= 0.609
J[11,12](FC) 2.047 2.047 2.047 iso= 2.047
J[11,12](SD) 0.029 0.050 0.041 iso= 0.040
J[11,12](SD/FC) -0.578 0.070 0.507 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,12](Total) 1.371 1.807 3.150 iso= 2.109
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0816
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.4732 -1.4961 -1.3339
-2.2752 -0.2720 1.8711
0.1994 -0.1450 -2.5700
Paramagnetic contribution to J (Hz):
1.4971 1.4175 1.3013
2.0949 0.3004 -1.8362
-0.2255 0.1328 2.4710
Fermi-contact contribution to J (Hz):
-2.8888 0.0000 0.0000
0.0000 -2.8888 0.0000
0.0000 0.0000 -2.8888
Spin-dipolar contribution to J (Hz):
0.0563 0.0141 -0.0157
-0.0019 0.0538 0.0032
0.0140 0.0089 -0.0101
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.6779 0.4986 -0.1503
0.4986 -0.5415 -0.0296
-0.1503 -0.0296 -0.1364
Total spin-spin coupling tensor J (Hz):
-2.1307 0.4341 -0.1987
0.3164 -3.3480 0.0085
-0.1624 -0.0329 -3.1342
Diagonalized JT*J matrix:
J[11,13](DSO) -2.241 -2.413 0.339 iso= -1.438
J[11,13](PSO) 2.207 2.312 -0.250 iso= 1.423
J[11,13](FC) -2.889 -2.889 -2.889 iso= -2.889
J[11,13](SD) 0.057 -0.006 0.048 iso= 0.033
J[11,13](SD/FC) 0.868 -0.161 -0.707 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,13](Total) -1.997 -3.157 -3.459 iso= -2.871
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4105
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.6719 -1.0276 -2.0549
-0.6607 -2.4704 0.6324
-1.8372 0.7743 -1.2169
Paramagnetic contribution to J (Hz):
0.7932 0.9623 1.9415
0.5919 2.3753 -0.6033
1.7360 -0.7375 1.1670
Fermi-contact contribution to J (Hz):
5.9047 0.0000 0.0000
0.0000 5.9047 0.0000
0.0000 0.0000 5.9047
Spin-dipolar contribution to J (Hz):
-0.0172 -0.0032 0.0218
0.0071 -0.0260 0.0012
0.0168 0.0062 0.0023
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0796 0.0672 0.1196
0.0672 -0.0263 -0.0006
0.1196 -0.0006 0.1059
Total spin-spin coupling tensor J (Hz):
5.9291 -0.0013 0.0280
0.0054 5.7573 0.0297
0.0351 0.0423 5.9630
Diagonalized JT*J matrix:
J[11,14](DSO) -2.689 1.010 -2.680 iso= -1.453
J[11,14](PSO) 2.582 -0.825 2.579 iso= 1.445
J[11,14](FC) 5.905 5.905 5.905 iso= 5.905
J[11,14](SD) -0.026 -0.029 0.014 iso= -0.014
J[11,14](SD/FC) -0.020 -0.148 0.169 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,14](Total) 5.751 5.912 5.986 iso= 5.883
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3295
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.8873 -1.2335 -1.8643
-0.6121 -1.6336 0.4377
0.8835 -0.2600 -1.9555
Paramagnetic contribution to J (Hz):
-0.7407 1.1596 1.8536
0.5535 1.5488 -0.4301
-0.9130 0.2767 1.8563
Fermi-contact contribution to J (Hz):
3.3699 0.0000 0.0000
0.0000 3.3699 0.0000
0.0000 0.0000 3.3699
Spin-dipolar contribution to J (Hz):
-0.0250 -0.0084 -0.0096
0.0034 -0.0217 0.0021
0.0144 -0.0002 0.0062
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0854 -0.0251 0.0134
-0.0251 -0.0087 -0.0477
0.0134 -0.0477 0.0941
Total spin-spin coupling tensor J (Hz):
3.4061 -0.1074 -0.0068
-0.0803 3.2546 -0.0380
-0.0017 -0.0313 3.3709
Diagonalized JT*J matrix:
J[11,15](DSO) -1.939 -1.684 0.922 iso= -0.901
J[11,15](PSO) 1.846 1.599 -0.780 iso= 0.888
J[11,15](FC) 3.370 3.370 3.370 iso= 3.370
J[11,15](SD) -0.022 0.003 -0.021 iso= -0.014
J[11,15](SD/FC) -0.051 0.088 -0.037 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,15](Total) 3.203 3.376 3.453 iso= 3.344
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8667
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.2720 -0.0665 -2.5025
2.0157 -2.3702 -1.3689
-0.9712 -0.0161 -1.6615
Paramagnetic contribution to J (Hz):
-0.0816 0.1886 2.3913
-1.9115 2.2527 1.3377
0.8230 -0.0464 1.5579
Fermi-contact contribution to J (Hz):
-0.5575 0.0000 0.0000
0.0000 -0.5575 0.0000
0.0000 0.0000 -0.5575
Spin-dipolar contribution to J (Hz):
-0.0197 -0.0227 0.0071
0.0138 0.0157 0.0101
-0.0066 0.0043 -0.0125
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1275 -0.0529 0.1191
-0.0529 0.1408 -0.0471
0.1191 -0.0471 -0.0132
Total spin-spin coupling tensor J (Hz):
-0.5143 0.0465 0.0149
0.0651 -0.5184 -0.0682
-0.0357 -0.1053 -0.6868
Diagonalized JT*J matrix:
J[11,16](DSO) 0.418 -1.978 -2.199 iso= -1.253
J[11,16](PSO) -0.260 1.924 2.065 iso= 1.243
J[11,16](FC) -0.558 -0.558 -0.558 iso= -0.558
J[11,16](SD) -0.007 -0.008 -0.002 iso= -0.005
J[11,16](SD/FC) -0.034 0.064 -0.030 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,16](Total) -0.440 -0.555 -0.724 iso= -0.573
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6974
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.4224 -0.5793 -2.4419
1.6073 0.8697 -1.1055
2.9901 0.1586 -0.1596
Paramagnetic contribution to J (Hz):
-2.8921 0.7650 2.4378
-1.3600 -1.1260 1.1095
-2.9081 -0.1324 -0.1551
Fermi-contact contribution to J (Hz):
-0.3435 0.0000 0.0000
0.0000 -0.3435 0.0000
0.0000 0.0000 -0.3435
Spin-dipolar contribution to J (Hz):
0.0649 0.0250 0.0490
-0.0021 0.0024 0.0345
-0.0563 0.0098 0.0288
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.4792 0.1219 0.0842
0.1219 -0.1391 -0.0571
0.0842 -0.0571 -0.3400
Total spin-spin coupling tensor J (Hz):
0.7310 0.3326 0.1290
0.3671 -0.7365 -0.0186
0.1098 -0.0212 -0.9694
Diagonalized JT*J matrix:
J[11,17](DSO) 1.738 2.754 -0.360 iso= 1.378
J[11,17](PSO) -1.722 -2.497 0.046 iso= -1.391
J[11,17](FC) -0.343 -0.343 -0.343 iso= -0.343
J[11,17](SD) 0.015 0.043 0.038 iso= 0.032
J[11,17](SD/FC) 0.049 0.319 -0.368 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,17](Total) -0.264 0.276 -0.987 iso= -0.325
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4309
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.0878 -0.4723 -0.9837
3.4499 0.3861 -6.3711
-1.1375 -0.1693 1.7743
Paramagnetic contribution to J (Hz):
0.8826 0.7715 0.6145
-3.0514 -0.2448 5.7885
0.7692 -0.3372 -1.6522
Fermi-contact contribution to J (Hz):
5.7458 0.0000 0.0000
0.0000 5.7458 0.0000
0.0000 0.0000 5.7458
Spin-dipolar contribution to J (Hz):
0.0797 0.0745 -0.0466
-0.0327 0.1879 -0.0470
-0.1560 0.0210 0.1305
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2535 0.0314 -0.0126
0.0314 0.0150 -0.3822
-0.0126 -0.3822 0.2385
Total spin-spin coupling tensor J (Hz):
5.3669 0.4050 -0.4284
0.3972 6.0900 -1.0119
-0.5369 -0.8677 6.2369
Diagonalized JT*J matrix:
J[11,18](DSO) -1.354 -2.501 4.928 iso= 0.358
J[11,18](PSO) 0.929 2.097 -4.040 iso= -0.338
J[11,18](FC) 5.746 5.746 5.746 iso= 5.746
J[11,18](SD) 0.011 0.174 0.213 iso= 0.133
J[11,18](SD/FC) -0.181 -0.281 0.462 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,18](Total) 5.150 5.235 7.308 iso= 5.898
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0795
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.9625 -0.5755 -2.5757
0.1310 -4.9779 -0.6102
-3.5061 0.5338 1.8172
Paramagnetic contribution to J (Hz):
3.8884 0.6314 2.1260
-0.0567 4.6757 0.4991
3.0887 -0.6485 -1.4633
Fermi-contact contribution to J (Hz):
10.9678 0.0000 0.0000
0.0000 10.9678 0.0000
0.0000 0.0000 10.9678
Spin-dipolar contribution to J (Hz):
0.0291 -0.0254 0.0375
-0.0094 0.0336 0.0390
0.0553 0.0104 0.0024
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2932 -0.4544 0.3173
-0.4544 -0.0622 0.5207
0.3173 0.5207 0.3554
Total spin-spin coupling tensor J (Hz):
10.6296 -0.4238 -0.0950
-0.3894 10.6371 0.4487
-0.0448 0.4165 11.6796
Diagonalized JT*J matrix:
J[11,19](DSO) -3.807 -4.962 1.646 iso= -2.374
J[11,19](PSO) 3.817 4.630 -1.347 iso= 2.367
J[11,19](FC) 10.968 10.968 10.968 iso= 10.968
J[11,19](SD) -0.004 0.057 0.012 iso= 0.022
J[11,19](SD/FC) -0.796 0.204 0.592 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,19](Total) 10.179 10.896 11.872 iso= 10.982
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4316
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.7325 2.3215 -1.0496
-5.0511 -3.1905 0.9749
0.5003 0.2165 -1.2487
Paramagnetic contribution to J (Hz):
-2.8861 -2.9759 1.0457
4.8890 2.1314 -0.8471
-0.6032 -0.0250 0.7320
Fermi-contact contribution to J (Hz):
10.6344 0.0000 0.0000
0.0000 10.6344 0.0000
0.0000 0.0000 10.6344
Spin-dipolar contribution to J (Hz):
0.1785 0.3791 -0.1066
-0.4540 -0.0024 -0.0039
0.0644 -0.0614 -0.1658
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.3276 0.1198 -0.0109
0.1198 0.1970 -0.0073
-0.0109 -0.0073 0.1306
Total spin-spin coupling tensor J (Hz):
11.3316 -0.1556 -0.1214
-0.4964 9.7698 0.1167
-0.0495 0.1228 10.0824
Diagonalized JT*J matrix:
J[12,13](DSO) -3.572 -1.153 4.019 iso= -0.236
J[12,13](PSO) 2.398 0.664 -3.085 iso= -0.008
J[12,13](FC) 10.634 10.634 10.634 iso= 10.634
J[12,13](SD) -0.002 -0.174 0.186 iso= 0.003
J[12,13](SD/FC) 0.221 0.128 -0.349 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,13](Total) 9.679 10.099 11.405 iso= 10.395
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1024
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.2278 2.1039 -0.9021
0.4390 -2.4669 -0.0766
-2.2187 -1.4020 -1.8427
Paramagnetic contribution to J (Hz):
0.3331 -1.9877 0.8044
-0.4079 2.3855 0.0656
2.1448 1.3627 1.7628
Fermi-contact contribution to J (Hz):
-3.3084 0.0000 0.0000
0.0000 -3.3084 0.0000
0.0000 0.0000 -3.3084
Spin-dipolar contribution to J (Hz):
0.0418 0.0085 0.0098
-0.0239 0.0349 -0.0422
-0.0122 -0.0226 0.0041
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.2037 -0.8914 0.2077
-0.8914 0.0126 0.1038
0.2077 0.1038 -0.2162
Total spin-spin coupling tensor J (Hz):
-2.9576 -0.7668 0.1198
-0.8843 -3.3423 0.0505
0.1216 0.0420 -3.6004
Diagonalized JT*J matrix:
J[12,14](DSO) -2.424 -2.473 0.359 iso= -1.512
J[12,14](PSO) 2.378 2.368 -0.265 iso= 1.494
J[12,14](FC) -3.308 -3.308 -3.308 iso= -3.308
J[12,14](SD) 0.049 -0.009 0.041 iso= 0.027
J[12,14](SD/FC) 1.006 -0.153 -0.853 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,14](Total) -2.299 -3.575 -4.027 iso= -3.300
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.2012
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.5395 2.3387 -0.6663
0.4510 -2.4467 -0.0509
0.9616 0.5884 -2.6797
Paramagnetic contribution to J (Hz):
-0.3828 -2.2213 0.6759
-0.3734 2.3689 0.0835
-0.9740 -0.5863 2.5727
Fermi-contact contribution to J (Hz):
-1.6876 0.0000 0.0000
0.0000 -1.6876 0.0000
0.0000 0.0000 -1.6876
Spin-dipolar contribution to J (Hz):
0.0053 0.0003 -0.0050
0.0253 0.0455 0.0112
-0.0037 0.0080 -0.0172
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0071 -0.5370 0.1103
-0.5370 -0.0200 0.0561
0.1103 0.0561 0.0129
Total spin-spin coupling tensor J (Hz):
-1.5186 -0.4194 0.1150
-0.4341 -1.7399 0.1000
0.0942 0.0663 -1.7988
Diagonalized JT*J matrix:
J[12,15](DSO) -1.915 -2.146 -0.526 iso= -1.529
J[12,15](PSO) 1.889 2.074 0.596 iso= 1.520
J[12,15](FC) -1.688 -1.688 -1.688 iso= -1.688
J[12,15](SD) 0.007 -0.004 0.030 iso= 0.011
J[12,15](SD/FC) 0.520 0.015 -0.534 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,15](Total) -1.187 -1.748 -2.122 iso= -1.686
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0979
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.2157 1.5289 -0.3545
1.8610 0.0995 -0.3881
1.3308 1.8206 -2.1559
Paramagnetic contribution to J (Hz):
1.1850 -1.4037 0.3530
-1.7125 -0.0704 0.3894
-1.3074 -1.7791 2.0487
Fermi-contact contribution to J (Hz):
0.1194 0.0000 0.0000
0.0000 0.1194 0.0000
0.0000 0.0000 0.1194
Spin-dipolar contribution to J (Hz):
-0.0225 0.0342 0.0064
-0.0405 -0.0352 -0.0140
0.0061 0.0111 0.0030
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0257 -0.1029 -0.0302
-0.1029 -0.0193 -0.0208
-0.0302 -0.0208 0.0450
Total spin-spin coupling tensor J (Hz):
0.0406 0.0566 -0.0252
0.0051 0.0941 -0.0335
-0.0007 0.0317 0.0602
Diagonalized JT*J matrix:
J[12,17](DSO) -1.697 -1.653 0.078 iso= -1.091
J[12,17](PSO) 1.620 1.564 -0.020 iso= 1.054
J[12,17](FC) 0.119 0.119 0.119 iso= 0.119
J[12,17](SD) -0.019 -0.003 -0.032 iso= -0.018
J[12,17](SD/FC) 0.005 0.036 -0.041 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,17](Total) 0.028 0.063 0.103 iso= 0.065
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3792
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.2892 -0.0157 -0.0389
1.4870 0.7783 -1.1165
-0.3411 -0.6004 -2.6612
Paramagnetic contribution to J (Hz):
3.1798 0.0713 0.0299
-1.4160 -0.5890 1.0407
0.3230 0.5219 2.5901
Fermi-contact contribution to J (Hz):
1.4907 0.0000 0.0000
0.0000 1.4907 0.0000
0.0000 0.0000 1.4907
Spin-dipolar contribution to J (Hz):
0.0021 -0.0203 0.0037
0.0213 -0.0143 0.0023
0.0109 0.0154 0.0109
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0306 -0.0791 0.0810
-0.0791 -0.2571 0.1412
0.0810 0.1412 0.2265
Total spin-spin coupling tensor J (Hz):
1.4141 -0.0438 0.0758
0.0131 1.4086 0.0677
0.0737 0.0781 1.6570
Diagonalized JT*J matrix:
J[12,18](DSO) -0.202 -2.076 -2.894 iso= -1.724
J[12,18](PSO) 0.333 2.046 2.802 iso= 1.727
J[12,18](FC) 1.491 1.491 1.491 iso= 1.491
J[12,18](SD) -0.011 -0.006 0.016 iso= -0.000
J[12,18](SD/FC) -0.251 -0.028 0.279 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,18](Total) 1.359 1.427 1.694 iso= 1.493
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8325
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.3412 1.0662 -0.5004
1.2162 -0.6243 -0.6631
-1.7300 -3.2549 -0.8407
Paramagnetic contribution to J (Hz):
2.2318 -0.9915 0.4570
-1.0807 0.6893 0.5094
1.6538 3.0978 0.8108
Fermi-contact contribution to J (Hz):
-0.4666 0.0000 0.0000
0.0000 -0.4666 0.0000
0.0000 0.0000 -0.4666
Spin-dipolar contribution to J (Hz):
-0.0324 0.0045 0.0086
0.0200 -0.0460 0.0416
0.0116 0.0049 -0.0073
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1878 -0.0957 0.0948
-0.0957 -0.0700 0.0897
0.0948 0.0897 -0.1178
Total spin-spin coupling tensor J (Hz):
-0.4207 -0.0166 0.0599
0.0597 -0.5176 -0.0224
0.0301 -0.0625 -0.6217
Diagonalized JT*J matrix:
J[12,19](DSO) -2.341 0.383 -1.848 iso= -1.269
J[12,19](PSO) 2.246 -0.250 1.736 iso= 1.244
J[12,19](FC) -0.467 -0.467 -0.467 iso= -0.467
J[12,19](SD) -0.024 -0.058 -0.004 iso= -0.029
J[12,19](SD/FC) 0.176 -0.111 -0.065 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,19](Total) -0.410 -0.503 -0.648 iso= -0.520
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6699
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.2678 3.9365 -1.1865
-0.2124 -0.0914 -0.6757
-0.6506 -5.3311 -0.1750
Paramagnetic contribution to J (Hz):
2.1305 -3.5652 0.9569
0.5242 0.3472 0.1973
0.3951 4.8978 0.0999
Fermi-contact contribution to J (Hz):
2.1204 0.0000 0.0000
0.0000 2.1204 0.0000
0.0000 0.0000 2.1204
Spin-dipolar contribution to J (Hz):
0.0330 0.0812 -0.1282
-0.0433 0.0697 0.0937
-0.0156 -0.0663 0.0025
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.6259 -0.4316 0.3117
-0.4316 0.3197 -0.2080
0.3117 -0.2080 0.3063
Total spin-spin coupling tensor J (Hz):
1.3902 0.0210 -0.0461
-0.1631 2.7656 -0.5926
0.0407 -0.7076 2.3541
Diagonalized JT*J matrix:
J[13,14](DSO) -1.998 -3.034 2.497 iso= -0.845
J[13,14](PSO) 1.903 2.642 -1.967 iso= 0.859
J[13,14](FC) 2.120 2.120 2.120 iso= 2.120
J[13,14](SD) 0.030 0.047 0.028 iso= 0.035
J[13,14](SD/FC) -0.670 0.107 0.564 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,14](Total) 1.385 1.882 3.242 iso= 2.170
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5000
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.4709 6.4144 -0.6796
0.0715 1.2039 -0.1443
0.7473 2.5291 -1.3770
Paramagnetic contribution to J (Hz):
0.5718 -5.7640 0.7060
0.5356 -0.7993 0.2186
-0.6784 -2.4769 0.9453
Fermi-contact contribution to J (Hz):
5.8163 0.0000 0.0000
0.0000 5.8163 0.0000
0.0000 0.0000 5.8163
Spin-dipolar contribution to J (Hz):
0.2089 0.0954 0.1061
-0.0416 0.1855 -0.1154
0.0214 0.0103 0.0437
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.5458 -0.0162 -0.0102
-0.0162 0.5008 0.3136
-0.0102 0.3136 0.0451
Total spin-spin coupling tensor J (Hz):
5.5803 0.7295 0.1224
0.5493 6.9072 0.2724
0.0802 0.3761 5.4733
Diagonalized JT*J matrix:
J[13,15](DSO) -2.779 -1.300 3.435 iso= -0.215
J[13,15](PSO) 2.458 0.918 -2.658 iso= 0.239
J[13,15](FC) 5.816 5.816 5.816 iso= 5.816
J[13,15](SD) 0.216 0.030 0.192 iso= 0.146
J[13,15](SD/FC) -0.397 -0.048 0.446 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,15](Total) 5.315 5.416 7.230 iso= 5.987
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3883
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.0934 1.7332 -0.2722
-0.2031 0.6479 -0.5592
0.0085 -0.8524 -2.6326
Paramagnetic contribution to J (Hz):
2.9880 -1.6576 0.2637
0.2489 -0.4368 0.5125
-0.0125 0.8029 2.5587
Fermi-contact contribution to J (Hz):
1.1312 0.0000 0.0000
0.0000 1.1312 0.0000
0.0000 0.0000 1.1312
Spin-dipolar contribution to J (Hz):
-0.0018 0.0192 -0.0067
-0.0265 -0.0158 0.0079
0.0156 -0.0037 0.0154
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0727 -0.0360 0.0548
-0.0360 -0.3406 0.0777
0.0548 0.0777 0.2678
Total spin-spin coupling tensor J (Hz):
1.0967 0.0588 0.0396
-0.0168 0.9860 0.0389
0.0664 0.0244 1.3405
Diagonalized JT*J matrix:
J[13,16](DSO) 0.359 -2.660 -2.778 iso= -1.693
J[13,16](PSO) -0.173 2.587 2.696 iso= 1.703
J[13,16](FC) 1.131 1.131 1.131 iso= 1.131
J[13,16](SD) -0.014 -0.004 0.016 iso= -0.001
J[13,16](SD/FC) -0.323 0.034 0.289 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,16](Total) 0.981 1.088 1.355 iso= 1.141
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8254
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.7044 0.2745 -0.0506
-0.6581 1.2651 -0.2713
-0.2257 2.6847 -2.3335
Paramagnetic contribution to J (Hz):
2.5497 -0.2410 0.0682
0.6071 -1.0637 0.3267
0.2383 -2.6276 2.1969
Fermi-contact contribution to J (Hz):
-0.5147 0.0000 0.0000
0.0000 -0.5147 0.0000
0.0000 0.0000 -0.5147
Spin-dipolar contribution to J (Hz):
-0.0496 -0.0012 0.0010
-0.0188 -0.0547 -0.0226
0.0207 0.0077 0.0059
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.2317 -0.0014 0.0370
-0.0014 -0.1846 -0.0932
0.0370 -0.0932 -0.0469
Total spin-spin coupling tensor J (Hz):
-0.4873 0.0309 0.0556
-0.0711 -0.5526 -0.0603
0.0703 -0.0284 -0.6923
Diagonalized JT*J matrix:
J[13,17](DSO) -2.317 0.130 -1.586 iso= -1.258
J[13,17](PSO) 2.217 -0.017 1.483 iso= 1.228
J[13,17](FC) -0.515 -0.515 -0.515 iso= -0.515
J[13,17](SD) -0.031 -0.060 -0.007 iso= -0.033
J[13,17](SD/FC) 0.187 -0.093 -0.094 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,17](Total) -0.459 -0.555 -0.719 iso= -0.577
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.1073
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.1754 -0.6626 0.1373
-0.7412 -0.0834 -0.4286
1.0613 -3.0004 -1.0669
Paramagnetic contribution to J (Hz):
2.0625 0.5941 -0.1104
0.6548 0.1455 0.3643
-1.0152 2.8863 1.0077
Fermi-contact contribution to J (Hz):
0.1299 0.0000 0.0000
0.0000 0.1299 0.0000
0.0000 0.0000 0.1299
Spin-dipolar contribution to J (Hz):
-0.0188 -0.0350 0.0273
0.0354 -0.0298 0.0229
-0.0137 0.0046 -0.0033
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0362 0.0691 -0.0526
0.0691 -0.0505 0.0669
-0.0526 0.0669 0.0142
Total spin-spin coupling tensor J (Hz):
0.0344 -0.0344 0.0015
0.0180 0.1118 0.0254
-0.0202 -0.0426 0.0817
Diagonalized JT*J matrix:
J[13,19](DSO) -1.687 -1.649 0.011 iso= -1.109
J[13,19](PSO) 1.611 1.561 0.044 iso= 1.072
J[13,19](FC) 0.130 0.130 0.130 iso= 0.130
J[13,19](SD) -0.017 -0.003 -0.032 iso= -0.017
J[13,19](SD/FC) -0.001 0.044 -0.042 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,19](Total) 0.036 0.082 0.110 iso= 0.076
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7658
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-7.0762 0.9761 9.4331
0.2904 -5.5070 -1.1765
-1.2772 1.1003 7.2120
Paramagnetic contribution to J (Hz):
6.6993 -1.1120 -8.2354
-0.4659 4.1655 1.1828
1.8087 -0.9481 -4.6324
Fermi-contact contribution to J (Hz):
-19.3508 0.0000 0.0000
0.0000 -19.3508 0.0000
0.0000 0.0000 -19.3508
Spin-dipolar contribution to J (Hz):
0.8240 -0.2073 0.3956
-0.2781 -0.2255 -0.0105
-0.4609 0.1547 0.7072
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-2.3683 1.2918 0.2666
1.2918 3.8326 -0.3552
0.2666 -0.3552 -1.4641
Total spin-spin coupling tensor J (Hz):
-21.2720 0.9486 1.8598
0.8382 -17.0851 -0.3593
0.3372 -0.0482 -17.5282
Diagonalized JT*J matrix:
J[14,15](DSO) -5.192 8.105 -8.284 iso= -1.790
J[14,15](PSO) 3.868 -5.348 7.712 iso= 2.077
J[14,15](FC) -19.351 -19.351 -19.351 iso= -19.351
J[14,15](SD) -0.270 0.687 0.889 iso= 0.435
J[14,15](SD/FC) 4.043 -1.329 -2.714 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,15](Total) -16.901 -17.236 -21.748 iso= -18.628
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4462
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.1039 1.8081 1.1064
-2.7399 3.3850 5.0135
0.2846 -0.4681 -1.1473
Paramagnetic contribution to J (Hz):
1.7043 -1.8915 -1.1803
2.5413 -2.6068 -4.6330
-0.3556 0.7864 0.8118
Fermi-contact contribution to J (Hz):
6.0226 0.0000 0.0000
0.0000 6.0226 0.0000
0.0000 0.0000 6.0226
Spin-dipolar contribution to J (Hz):
0.0789 -0.0359 -0.0160
0.0137 0.2074 0.0280
-0.1663 -0.0223 0.1146
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2348 0.0923 0.0996
0.0923 0.2942 0.3012
0.0996 0.3012 -0.0594
Total spin-spin coupling tensor J (Hz):
5.4670 -0.0270 0.0097
-0.0926 7.3023 0.7097
-0.1378 0.5972 5.7424
Diagonalized JT*J matrix:
J[14,16](DSO) -1.363 -2.826 4.323 iso= 0.045
J[14,16](PSO) 0.927 2.423 -3.441 iso= -0.030
J[14,16](FC) 6.023 6.023 6.023 iso= 6.023
J[14,16](SD) 0.015 0.185 0.201 iso= 0.134
J[14,16](SD/FC) -0.161 -0.275 0.436 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,16](Total) 5.440 5.529 7.543 iso= 6.171
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0861
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-4.2616 -0.4829 -1.2132
-1.9063 -3.2050 3.3322
-2.7755 3.0034 -0.0860
Paramagnetic contribution to J (Hz):
4.0602 0.2424 0.9533
1.6722 3.2813 -2.9116
2.5559 -2.5540 0.1807
Fermi-contact contribution to J (Hz):
12.2776 0.0000 0.0000
0.0000 12.2776 0.0000
0.0000 0.0000 12.2776
Spin-dipolar contribution to J (Hz):
0.0334 0.0381 0.0017
0.0269 -0.0168 -0.0443
0.0337 -0.0234 0.0042
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0646 0.3299 -0.0377
0.3299 -0.6913 -0.1650
-0.0377 -0.1650 0.6267
Total spin-spin coupling tensor J (Hz):
12.1743 0.1275 -0.2959
0.1227 11.6459 0.2113
-0.2235 0.2609 13.0032
Diagonalized JT*J matrix:
J[14,17](DSO) -3.972 -5.030 1.449 iso= -2.518
J[14,17](PSO) 3.958 4.695 -1.131 iso= 2.507
J[14,17](FC) 12.278 12.278 12.278 iso= 12.278
J[14,17](SD) -0.014 0.049 -0.014 iso= 0.007
J[14,17](SD/FC) -0.691 0.170 0.521 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,17](Total) 11.558 12.161 13.104 iso= 12.274
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8932
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.9722 -1.2507 -1.3535
-2.8461 -0.5376 1.7327
0.1305 -0.0603 -2.5147
Paramagnetic contribution to J (Hz):
1.0340 1.0412 1.3336
2.6361 0.5938 -1.7172
-0.1824 0.1243 2.3642
Fermi-contact contribution to J (Hz):
-0.5351 0.0000 0.0000
0.0000 -0.5351 0.0000
0.0000 0.0000 -0.5351
Spin-dipolar contribution to J (Hz):
-0.0134 0.0310 -0.0132
-0.0049 0.0001 -0.0149
-0.0025 -0.0116 -0.0030
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0339 0.1822 0.0753
0.1822 0.0220 -0.0524
0.0753 -0.0524 0.0119
Total spin-spin coupling tensor J (Hz):
-0.5206 0.0037 0.0423
-0.0328 -0.4568 -0.0518
0.0209 -0.0000 -0.6766
Diagonalized JT*J matrix:
J[14,18](DSO) 0.122 -2.076 -2.071 iso= -1.342
J[14,18](PSO) 0.017 2.024 1.951 iso= 1.331
J[14,18](FC) -0.535 -0.535 -0.535 iso= -0.535
J[14,18](SD) -0.004 -0.009 -0.003 iso= -0.005
J[14,18](SD/FC) -0.049 0.076 -0.027 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,18](Total) -0.449 -0.520 -0.685 iso= -0.551
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.7233
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.5894 -1.0449 -1.6254
-1.1375 1.3115 1.1769
3.3186 -1.9491 -0.3624
Paramagnetic contribution to J (Hz):
-2.3003 0.6721 1.7391
0.7401 -1.3791 -1.2572
-3.1245 1.8193 0.0946
Fermi-contact contribution to J (Hz):
-0.3552 0.0000 0.0000
0.0000 -0.3552 0.0000
0.0000 0.0000 -0.3552
Spin-dipolar contribution to J (Hz):
0.0468 -0.0289 0.0388
-0.0380 0.0056 -0.0346
-0.0386 0.0173 0.0442
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.3160 -0.2307 0.1435
-0.2307 -0.0099 -0.0802
0.1435 -0.0802 -0.3061
Total spin-spin coupling tensor J (Hz):
0.2966 -0.6324 0.2960
-0.6662 -0.4271 -0.1951
0.2991 -0.1927 -0.8849
Diagonalized JT*J matrix:
J[14,19](DSO) 3.191 0.899 -0.551 iso= 1.180
J[14,19](PSO) -2.669 -1.157 0.241 iso= -1.195
J[14,19](FC) -0.355 -0.355 -0.355 iso= -0.355
J[14,19](SD) 0.060 -0.004 0.041 iso= 0.032
J[14,19](SD/FC) 0.404 -0.064 -0.339 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,19](Total) 0.629 -0.682 -0.963 iso= -0.338
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.6021
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.0309 1.3296 -0.4796
-4.6548 1.8392 -3.2754
1.4860 -1.5888 -0.7336
Paramagnetic contribution to J (Hz):
2.7057 -1.6191 0.5988
4.3063 -1.2967 2.9242
-1.3863 1.2336 0.4511
Fermi-contact contribution to J (Hz):
1.3490 0.0000 0.0000
0.0000 1.3490 0.0000
0.0000 0.0000 1.3490
Spin-dipolar contribution to J (Hz):
0.0768 0.0146 -0.0419
-0.0216 0.0920 -0.0445
0.0948 0.0138 -0.0513
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1717 0.0330 0.0202
0.0330 -0.1349 -0.2366
0.0202 -0.2366 0.3065
Total spin-spin coupling tensor J (Hz):
0.9290 -0.2419 0.0975
-0.3370 1.8486 -0.6323
0.2146 -0.5781 1.3217
Diagonalized JT*J matrix:
J[15,16](DSO) -3.571 -2.060 3.706 iso= -0.642
J[15,16](PSO) 3.140 1.709 -2.989 iso= 0.620
J[15,16](FC) 1.349 1.349 1.349 iso= 1.349
J[15,16](SD) 0.079 -0.034 0.072 iso= 0.039
J[15,16](SD/FC) -0.154 -0.030 0.184 iso= -0.000
--------------- --------------- --------------- ---------------
J[15,16](Total) 0.844 0.934 2.321 iso= 1.366
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4377
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.9867 -1.2832 0.6123
-4.2114 1.2314 -1.4687
-4.1674 3.1068 -1.9020
Paramagnetic contribution to J (Hz):
-0.9102 0.6797 -0.7356
3.5329 -0.9053 1.6479
3.9965 -2.8501 1.5304
Fermi-contact contribution to J (Hz):
5.3794 0.0000 0.0000
0.0000 5.3794 0.0000
0.0000 0.0000 5.3794
Spin-dipolar contribution to J (Hz):
0.0975 -0.1098 0.1153
-0.0628 0.1490 0.0878
-0.0209 0.0043 0.1597
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.2604 -0.2779 -0.2254
-0.2779 -0.0990 0.0892
-0.2254 0.0892 -0.1615
Total spin-spin coupling tensor J (Hz):
5.8138 -0.9912 -0.2334
-1.0192 5.7556 0.3562
-0.4173 0.3502 5.0060
Diagonalized JT*J matrix:
J[15,17](DSO) -1.381 -2.683 4.380 iso= 0.105
J[15,17](PSO) 0.938 2.268 -3.491 iso= -0.095
J[15,17](FC) 5.379 5.379 5.379 iso= 5.379
J[15,17](SD) 0.019 0.182 0.205 iso= 0.135
J[15,17](SD/FC) -0.183 -0.255 0.437 iso= -0.000
--------------- --------------- --------------- ---------------
J[15,17](Total) 4.773 4.891 6.911 iso= 5.525
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3512
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.0011 -0.9881 0.9249
-2.8220 -1.4579 -1.2414
0.5611 -0.2555 -2.4243
Paramagnetic contribution to J (Hz):
1.0944 0.8097 -0.8694
2.6528 1.4803 1.1829
-0.4932 0.1909 2.3590
Fermi-contact contribution to J (Hz):
1.6113 0.0000 0.0000
0.0000 1.6113 0.0000
0.0000 0.0000 1.6113
Spin-dipolar contribution to J (Hz):
0.0147 0.0309 -0.0049
-0.0132 0.0215 -0.0129
0.0005 0.0169 0.0170
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0662 0.1475 -0.1805
0.1475 -0.1524 0.0052
-0.1805 0.0052 0.2186
Total spin-spin coupling tensor J (Hz):
1.6531 -0.0000 -0.1298
-0.0350 1.5029 -0.0662
-0.1121 -0.0425 1.7816
Diagonalized JT*J matrix:
J[15,18](DSO) -2.756 0.636 -2.762 iso= -1.628
J[15,18](PSO) 2.665 -0.409 2.677 iso= 1.645
J[15,18](FC) 1.611 1.611 1.611 iso= 1.611
J[15,18](SD) 0.026 0.008 0.019 iso= 0.018
J[15,18](SD/FC) -0.065 -0.248 0.313 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,18](Total) 1.481 1.599 1.858 iso= 1.646
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8181
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.1344 -0.5883 1.1585
-1.1244 -2.6503 -0.6467
3.2628 -1.2956 -0.7563
Paramagnetic contribution to J (Hz):
1.2293 0.4600 -0.9470
0.9849 2.5601 0.5203
-3.0742 1.1891 0.7652
Fermi-contact contribution to J (Hz):
-0.1295 0.0000 0.0000
0.0000 -0.1295 0.0000
0.0000 0.0000 -0.1295
Spin-dipolar contribution to J (Hz):
-0.0033 0.0355 -0.0272
-0.0033 -0.0038 0.0012
-0.0127 0.0157 -0.0060
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0245 0.1657 -0.1853
0.1657 0.0766 0.0318
-0.1853 0.0318 -0.1010
Total spin-spin coupling tensor J (Hz):
-0.0133 0.0729 -0.0011
0.0229 -0.1469 -0.0933
-0.0095 -0.0590 -0.2275
Diagonalized JT*J matrix:
J[15,19](DSO) -1.889 -0.484 -2.168 iso= -1.514
J[15,19](PSO) 1.892 0.619 2.044 iso= 1.518
J[15,19](FC) -0.130 -0.130 -0.130 iso= -0.130
J[15,19](SD) 0.006 -0.022 0.002 iso= -0.004
J[15,19](SD/FC) 0.123 -0.099 -0.024 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,19](Total) 0.002 -0.116 -0.274 iso= -0.129
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7806
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.3591 1.8615 -2.5632
-0.4544 -6.0132 0.0054
-9.2172 -8.3511 3.8039
Paramagnetic contribution to J (Hz):
3.0357 -0.9736 1.3847
1.1686 5.4363 -0.3726
7.5736 7.3888 -2.0105
Fermi-contact contribution to J (Hz):
-13.3600 0.0000 0.0000
0.0000 -13.3600 0.0000
0.0000 0.0000 -13.3600
Spin-dipolar contribution to J (Hz):
0.1454 0.6124 0.1947
0.4033 0.4338 0.5755
-0.3950 -0.1627 0.6581
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
1.5811 -3.1286 0.5364
-3.1286 -0.1727 -1.2877
0.5364 -1.2877 -1.4088
Total spin-spin coupling tensor J (Hz):
-11.9569 -1.6282 -0.4474
-2.0111 -13.6758 -1.0794
-1.5022 -2.4127 -12.3173
Diagonalized JT*J matrix:
J[16,17](DSO) -5.505 8.223 -8.286 iso= -1.856
J[16,17](PSO) 4.153 -5.456 7.765 iso= 2.154
J[16,17](FC) -13.360 -13.360 -13.360 iso= -13.360
J[16,17](SD) -0.283 0.643 0.877 iso= 0.412
J[16,17](SD/FC) 4.214 -1.292 -2.922 iso= -0.000
--------------- --------------- --------------- ---------------
J[16,17](Total) -10.782 -11.241 -15.927 iso= -12.650
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5027
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.7200 2.0624 -0.8277
-4.8036 -2.8258 0.2129
0.6971 0.5524 -1.3602
Paramagnetic contribution to J (Hz):
-2.9089 -2.2202 0.9580
4.5603 2.4221 -0.2617
-0.5398 -0.5541 0.9365
Fermi-contact contribution to J (Hz):
3.8849 0.0000 0.0000
0.0000 3.8849 0.0000
0.0000 0.0000 3.8849
Spin-dipolar contribution to J (Hz):
0.1590 0.0403 0.0449
-0.0297 0.1411 0.0318
0.0308 -0.1145 -0.0030
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.2006 -0.1490 -0.2393
-0.1490 -0.1447 0.0780
-0.2393 0.0780 -0.0559
Total spin-spin coupling tensor J (Hz):
5.0556 -0.2665 -0.0641
-0.4219 3.4776 0.0610
-0.0512 -0.0382 3.4023
Diagonalized JT*J matrix:
J[16,18](DSO) -1.304 -3.160 3.998 iso= -0.155
J[16,18](PSO) 0.894 2.725 -3.169 iso= 0.150
J[16,18](FC) 3.885 3.885 3.885 iso= 3.885
J[16,18](SD) -0.005 0.149 0.153 iso= 0.099
J[16,18](SD/FC) -0.069 -0.193 0.262 iso= 0.000
--------------- --------------- --------------- ---------------
J[16,18](Total) 3.400 3.406 5.129 iso= 3.978
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5400
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.8845 2.1805 -0.2157
1.2923 -0.9039 0.3140
5.6993 3.5683 -0.8024
Paramagnetic contribution to J (Hz):
-0.5093 -1.8199 0.6890
-0.9916 0.6230 -0.1270
-5.1612 -3.3686 0.7079
Fermi-contact contribution to J (Hz):
3.0139 0.0000 0.0000
0.0000 3.0139 0.0000
0.0000 0.0000 3.0139
Spin-dipolar contribution to J (Hz):
0.1235 0.0027 0.0200
0.0813 -0.0116 -0.0850
0.0349 0.0442 0.1155
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1881 0.2087 0.0531
0.2087 0.2278 0.2233
0.0531 0.2233 -0.0397
Total spin-spin coupling tensor J (Hz):
3.3245 0.5719 0.5464
0.5907 2.9492 0.3252
0.6260 0.4673 2.9952
Diagonalized JT*J matrix:
J[16,19](DSO) -1.999 -2.979 4.156 iso= -0.274
J[16,19](PSO) 1.613 2.586 -3.377 iso= 0.274
J[16,19](FC) 3.014 3.014 3.014 iso= 3.014
J[16,19](SD) 0.008 0.094 0.126 iso= 0.076
J[16,19](SD/FC) -0.118 -0.136 0.253 iso= 0.000
--------------- --------------- --------------- ---------------
J[16,19](Total) 2.518 2.579 4.172 iso= 3.090
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5473
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.2111 0.1555 4.2477
-2.8219 -1.7001 -4.8803
0.7961 0.1271 1.0456
Paramagnetic contribution to J (Hz):
0.3542 -0.4055 -3.6848
2.4905 1.4520 4.5875
-0.2586 -0.3976 -0.9423
Fermi-contact contribution to J (Hz):
2.7786 0.0000 0.0000
0.0000 2.7786 0.0000
0.0000 0.0000 2.7786
Spin-dipolar contribution to J (Hz):
0.0850 -0.0941 0.0636
-0.0181 0.0571 -0.0299
0.0589 0.1076 0.0878
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2659 -0.0302 -0.0049
-0.0302 0.1088 -0.2798
-0.0049 -0.2798 0.1564
Total spin-spin coupling tensor J (Hz):
2.7408 -0.3743 0.6215
-0.3797 2.6965 -0.6025
0.5915 -0.4427 3.1261
Diagonalized JT*J matrix:
J[17,18](DSO) -2.228 -2.862 4.224 iso= -0.289
J[17,18](PSO) 1.832 2.479 -3.448 iso= 0.288
J[17,18](FC) 2.779 2.779 2.779 iso= 2.779
J[17,18](SD) 0.035 0.067 0.127 iso= 0.077
J[17,18](SD/FC) -0.121 -0.108 0.229 iso= -0.000
--------------- --------------- --------------- ---------------
J[17,18](Total) 2.297 2.355 3.911 iso= 2.854
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0880
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-4.9096 0.5374 1.8516
0.1827 -4.8083 0.6233
2.2424 1.6195 2.1269
Paramagnetic contribution to J (Hz):
4.7700 -0.4741 -1.4433
-0.1361 4.4871 -0.5222
-1.8245 -1.5434 -1.6836
Fermi-contact contribution to J (Hz):
14.6832 0.0000 0.0000
0.0000 14.6832 0.0000
0.0000 0.0000 14.6832
Spin-dipolar contribution to J (Hz):
0.0115 -0.0043 -0.0483
0.0014 0.0529 -0.0023
-0.0490 -0.0107 -0.0169
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.6549 0.0539 -0.6158
0.0539 0.3424 0.1127
-0.6158 0.1127 0.3118
Total spin-spin coupling tensor J (Hz):
13.9001 0.1130 -0.2558
0.1020 14.7573 0.2115
-0.2468 0.1781 15.4215
Diagonalized JT*J matrix:
J[17,19](DSO) -4.172 -4.989 1.571 iso= -2.530
J[17,19](PSO) 4.164 4.660 -1.250 iso= 2.524
J[17,19](FC) 14.683 14.683 14.683 iso= 14.683
J[17,19](SD) -0.004 0.054 -0.003 iso= 0.016
J[17,19](SD/FC) -0.832 0.328 0.503 iso= -0.000
--------------- --------------- --------------- ---------------
J[17,19](Total) 13.839 14.736 15.504 iso= 14.693
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7796
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-4.5923 -2.6367 -0.9785
-2.3366 0.9685 2.4454
-4.5870 12.7945 -1.2526
Paramagnetic contribution to J (Hz):
3.5922 1.7144 0.5458
1.4006 0.1700 -1.2995
3.8758 -10.9259 2.0233
Fermi-contact contribution to J (Hz):
-13.5936 0.0000 0.0000
0.0000 -13.5936 0.0000
0.0000 0.0000 -13.5936
Spin-dipolar contribution to J (Hz):
-0.1537 -0.3266 0.1981
-0.3428 0.6254 -0.5452
-0.1451 0.3361 0.7988
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
3.4893 1.9657 -0.2106
1.9657 -1.2628 0.7346
-0.2106 0.7346 -2.2262
Total spin-spin coupling tensor J (Hz):
-11.2580 0.7169 -0.4453
0.6870 -13.0925 1.3353
-1.0669 2.9394 -14.2503
Diagonalized JT*J matrix:
J[18,19](DSO) -5.482 8.528 -7.922 iso= -1.625
J[18,19](PSO) 4.152 -5.771 7.404 iso= 1.929
J[18,19](FC) -13.594 -13.594 -13.594 iso= -13.594
J[18,19](SD) -0.273 0.660 0.884 iso= 0.423
J[18,19](SD/FC) 4.177 -1.306 -2.871 iso= 0.000
--------------- --------------- --------------- ---------------
J[18,19](Total) -11.019 -11.482 -16.099 iso= -12.867
-----------------------------------------------------------------------------
SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz)
-----------------------------------------------------------------------------
8 H 9 H 10 H 11 H 12 H 13 H
8 H 0.000 3.808 10.104 0.017 0.127 0.000
9 H 3.808 0.000 17.668 -0.428 0.051 0.000
10 H 10.104 17.668 0.000 10.714 -0.129 0.091
11 H 0.017 -0.428 10.714 0.000 2.109 -2.871
12 H 0.127 0.051 -0.129 2.109 0.000 10.395
13 H 0.000 0.000 0.091 -2.871 10.395 0.000
14 H 0.000 0.000 -0.113 5.883 -3.300 2.170
15 H 0.000 0.000 0.000 3.344 -1.686 5.987
16 H 0.000 0.000 0.010 -0.573 0.000 1.141
17 H 0.000 0.000 0.173 -0.325 0.065 -0.577
18 H 0.167 0.131 -0.223 5.898 1.493 0.000
19 H -0.016 -0.014 -0.201 10.982 -0.520 0.076
14 H 15 H 16 H 17 H 18 H 19 H
8 H 0.000 0.000 0.000 0.000 0.167 -0.016
9 H 0.000 0.000 0.000 0.000 0.131 -0.014
10 H -0.113 0.000 0.010 0.173 -0.223 -0.201
11 H 5.883 3.344 -0.573 -0.325 5.898 10.982
12 H -3.300 -1.686 0.000 0.065 1.493 -0.520
13 H 2.170 5.987 1.141 -0.577 0.000 0.076
14 H 0.000 -18.628 6.171 12.274 -0.551 -0.338
15 H -18.628 0.000 1.366 5.525 1.646 -0.129
16 H 6.171 1.366 0.000 -12.650 3.978 3.090
17 H 12.274 5.525 -12.650 0.000 2.854 14.693
18 H -0.551 1.646 3.978 2.854 0.000 -12.867
19 H -0.338 -0.129 3.090 14.693 -12.867 0.000
NMR spin-spin coupling calculation done in 4.0 sec
Maximum memory used throughout the entire PROP-calculation: 158.7 MB
--------------------------------
SUGGESTED CITATIONS FOR THIS RUN
--------------------------------
Below you find a list of papers that are relevant to this ORCA run
We neither can nor want to force you to cite these papers, but we appreciate if you do
You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
The only thing we kindly ask in return is that you cite our papers,
We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.
Please note that relegating all ORCA citations to the supporting information does *not* help us.
SI sections are not indexed - citations you put there will not count into any citation statistics
But we need these citations in order to attract the funding resources that allow us to do what we are doing
Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper
In addition to the list printed below, the program has created the file orca_sscc.bibtex that contains the list in bibtex format
You can import this file easily into all common literature databanks and citation aid programs
List of essential papers. We consider these as the minimum necessary citations
1. Neese, F.
Software update: the ORCA program system, version 6.0
WIRES Comput. Molec. Sci. 2025 15(1), e70019
doi.org/10.1002/wcms.7019
List of papers to cite with high priority. The work reported in these papers was absolutely
necessary for this run to complete.
Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers
Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything.
Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited
1. Neese, F.
An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
J. Comp. Chem. 2003 24(14), 1740-1747
doi.org/10.1002/jcc.10318
2. Grimme, S.; Bannwarth, C.; Dohm, S.; Hansen, A.; Pisarek, J.; Pracht, P.; Seibert, J.; Neese, F.
Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra
Angew. Chem., Int. Ed. 2017 56 , 14763-14769
doi.org/10.1002/anie.201708266
3. Stoychev, G.L.; Auer, A.A.; Neese, F.
Automatic Generation of Auxiliary Basis Sets
J. Theo. Comp. Chem. 2017 13 , 554-562
doi.org/10.1021/acs.jctc.6b01041
4. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F.
Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals
J. Chem. Theory Comput. 2018 14(2), 619-637
doi.org/10.1021/acs.jctc.7b01006
5. Neese, F.
The SHARK Integral Generation and Digestion System
J. Comp. Chem. 2022 44(3), 381
doi.org/10.1002/jcc.26942
List of suggested additional citations. These are papers that are important in the 'surrounding' of
of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation.
1. Neese, F.
The ORCA program system
WIRES Comput. Molec. Sci. 2012 2(1), 73-78
doi.org/10.1002/wcms.81
2. Neese, F.
Software update: the ORCA program system, version 4.0
WIRES Comput. Molec. Sci. 2018 8(1), 1-6
doi.org/10.1002/wcms.1327
3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C.
The ORCA quantum chemistry program package
J. Chem. Phys. 2020 152(22), 224108
doi.org/10.1063/5.0004608
4. Neese, F.
Software update: The ORCA program system—Version 5.0
WIRES Comput. Molec. Sci. 2022 12(1), e1606
doi.org/10.1002/wcms.1606
List of optional additional citations
1. Neese, F.
Approximate second-order SCF convergence for spin unrestricted wavefunctions
Chem. Phys. Lett. 2000 325(1-3), 93-98
doi.org/10.1016/s0009-2614(00)00662-x
Timings for individual modules:
Sum of individual times ... 170.183 sec (= 2.836 min)
Startup calculation ... 5.213 sec (= 0.087 min) 3.1 %
SCF iterations ... 65.502 sec (= 1.092 min) 38.5 %
Property integrals ... 5.932 sec (= 0.099 min) 3.5 %
SCF Response ... 88.509 sec (= 1.475 min) 52.0 %
Property calculations ... 5.027 sec (= 0.084 min) 3.0 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 2 minutes 50 seconds 962 msec
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