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*****************
* O R C A *
*****************
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,###########'''' ''''###############################
,#####'' ,,,,##########,,,, '''####''' '####
,##' ,,,,###########################,,, '##
' ,,###'''' '''############,,,
,,##'' '''############,,,, ,,,,,,###''
,#'' '''#######################'''
' ''''####''''
,#######, #######, ,#######, ##
,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
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'#, ,#' ## ## '#, ,#' ,# #, #, # #
'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
Program Version 6.1.0 - RELEASE -
(GIT: $679e74b$)
($2025-06-10 18:02:51 +0200$)
With contributions from (in alphabetic order):
[Max-Planck-Institut fuer Kohlenforschung]
Daniel Aravena : Magnetic Suceptibility
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Dmytro Bykov : pre 5.0 version of the SCF Hessian
Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Pauline Colinet : FMM embedding
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Ingolf Harden : AUTO-CI MPn and infrastructure
Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
Axel Koslowski : Symmetry handling
Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
Spencer Leger : CASSCF response
Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
Dimitrios Pantazis : SARC Basis sets
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
Petra Pikulova : Analytic Raman intensities
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Shashank Vittal Rao : ES-AILFT, MagRelax
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
Bernardo de Souza : ESD, SOC TD-DFT
Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
Van Anh Tran : RI-MP2 g-tensors
Willem Van den Heuvel : Paramagnetic NMR
Zikuan Wang : NOTCH, Electric field optimization
Frank Wennmohs : Technical directorship and infrastructure
Hang Xu : AUTO-CI-Response properties
[FACCTs GmbH]
Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
[Other institutions]
V. Asgeirsson : NEB
Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
Martin Brehm : Molecular dynamics
Ronald Cardenas : ETS/NOCV
Martina Colucci : COVALED
Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
Marvin Friede : D4 for Fr, Ra, Ac-Lr
Lars Goerigk : TD-DFT with DH, B97 family of functionals
Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
Waldemar Hujo : DFT-NL
H. Jonsson : NEB
Holger Kruse : gCP
Marcel Mueller : wB97X-3c, vDZP basis set
Hagen Neugebauer : wr2SCAN, Native XTB
Gianluca Regni : ADLD/ADEX
Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Frank Weinhold : gennbo (NPA and NBO analysis)
Simon Mueller : openCOSMO-RS
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
Liviu Ungur et al : ANISO software
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 7.0.0
For citations please refer to: https://libxc.gitlab.io
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Shared memory : Shared parallel matrices
BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED
Core in use : SapphireRapids
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Thu Aug 27 15:14:34 2026
* Host name: algochem-pc1
* Process ID: 87036
* Working dir.: /home/kilian/NMRProject/Butadien/alt_p_{0,4}
***********************************
***************************************
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 4.319395 0.231422 -0.312042
C 3.136158 -0.232097 0.163677
C 1.837599 0.240574 -0.258012
C 0.647086 -0.233247 0.227922
C -0.647131 0.232792 -0.187481
C -1.837758 -0.240904 0.298334
C -3.136089 0.232087 -0.123667
C -4.319693 -0.230946 0.351592
H 5.280483 -0.166335 0.046136
H 4.355622 1.025198 -1.076354
H 3.142772 -1.028955 0.929831
H 1.816780 1.037573 -1.024053
H 0.671854 -1.030312 0.993931
H -0.671527 1.029856 -0.953498
H -1.816891 -1.037899 1.064370
H -3.141821 1.028944 -0.889841
H -4.356196 -1.024721 1.115909
H -5.280643 0.166971 -0.006742
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 8.162474 0.437324 -0.589674
1 C 6.0000 0 12.011 5.926480 -0.438600 0.309305
2 C 6.0000 0 12.011 3.472559 0.454619 -0.487572
3 C 6.0000 0 12.011 1.222815 -0.440773 0.430710
4 C 6.0000 0 12.011 -1.222900 0.439913 -0.354288
5 C 6.0000 0 12.011 -3.472859 -0.455243 0.563770
6 C 6.0000 0 12.011 -5.926349 0.438581 -0.233697
7 C 6.0000 0 12.011 -8.163037 -0.436425 0.664413
8 H 1.0000 0 1.008 9.978667 -0.314328 0.087184
9 H 1.0000 0 1.008 8.230933 1.937343 -2.034014
10 H 1.0000 0 1.008 5.938978 -1.944443 1.757126
11 H 1.0000 0 1.008 3.433217 1.960729 -1.935180
12 H 1.0000 0 1.008 1.269620 -1.947008 1.878257
13 H 1.0000 0 1.008 -1.269002 1.946146 -1.801850
14 H 1.0000 0 1.008 -3.433426 -1.961345 2.011368
15 H 1.0000 0 1.008 -5.937181 1.944422 -1.681556
16 H 1.0000 0 1.008 -8.232017 -1.936442 2.108762
17 H 1.0000 0 1.008 -9.978969 0.315529 -0.012741
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.356911282469 0.00000000 0.00000000
C 2 1 0 1.444816584707 124.72630819 0.00000000
C 3 2 1 1.370386586174 124.34623100 180.00450441
C 4 3 2 1.436923674041 124.59788962 179.99939650
C 5 4 3 1.370400221749 124.60651851 179.99993900
C 6 5 4 1.444807501241 124.33496668 180.00054962
C 7 6 5 1.356904235746 124.73864017 179.99548622
H 1 2 3 1.100087384928 121.61217377 180.00045999
H 1 2 3 1.102526900828 121.17352231 0.00000000
H 2 1 3 1.105449396796 118.94734593 179.99950878
H 3 2 1 1.105648972524 117.06250914 0.00000000
H 4 3 2 1.105755785031 118.38666833 0.00000000
H 5 4 3 1.105752336286 116.99616279 0.00000000
H 6 5 4 1.105643529810 118.58013742 0.00000000
H 7 6 5 1.105457612281 116.30051516 0.00000000
H 8 7 6 1.102538750395 121.15562930 0.00000000
H 8 7 6 1.100075496021 121.63073391 179.99953691
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.564190711894 0.00000000 0.00000000
C 2 1 0 2.730307658843 124.72630819 0.00000000
C 3 2 1 2.589655345468 124.34623100 180.00450441
C 4 3 2 2.715392219285 124.59788962 179.99939650
C 5 4 3 2.589681112971 124.60651851 179.99993900
C 6 5 4 2.730290493581 124.33496668 180.00054962
C 7 6 5 2.564177395518 124.73864017 179.99548622
H 1 2 3 2.078863880895 121.61217377 180.00045999
H 1 2 3 2.083473897846 121.17352231 0.00000000
H 2 1 3 2.088996614852 118.94734593 179.99950878
H 3 2 1 2.089373758321 117.06250914 0.00000000
H 4 3 2 2.089575604708 118.38666833 0.00000000
H 5 4 3 2.089569087523 116.99616279 0.00000000
H 6 5 4 2.089363473082 118.58013742 0.00000000
H 7 6 5 2.089012139869 116.30051516 0.00000000
H 8 7 6 2.083496290283 121.15562930 0.00000000
H 8 7 6 2.078841414117 121.63073391 179.99953691
---------------------
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
---------------------------------
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
---------------------------------
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
----------------------------------
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
---------------------------------
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
************************************************************
* 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 ... 18
Number of basis functions ... 1110
Number of shells ... 350
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 ... 5640
# of shells in Aux-J ... 1300
Maximum angular momentum in Aux-J ... 5
Auxiliary J/K fitting basis ... AVAILABLE
# of basis functions in Aux-JK ... 5640
# of shells in Aux-JK ... 1300
Maximum angular momentum in Aux-JK ... 5
Auxiliary Correlation fitting basis ... AVAILABLE
# of basis functions in Aux-C ... 5640
# of shells in Aux-C ... 1300
Maximum angular momentum in Aux-C ... 5
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 350
=> 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 ... 61425
Shell pairs after pre-screening ... 38212
Total number of primitive shell pairs ... 115706
Primitive shell pairs kept ... 57031
la=0 lb=0: 5736 shell pairs
la=1 lb=0: 9152 shell pairs
la=1 lb=1: 3758 shell pairs
la=2 lb=0: 5544 shell pairs
la=2 lb=1: 4488 shell pairs
la=2 lb=2: 1370 shell pairs
la=3 lb=0: 2660 shell pairs
la=3 lb=1: 2144 shell pairs
la=3 lb=2: 1260 shell pairs
la=3 lb=3: 322 shell pairs
la=4 lb=0: 694 shell pairs
la=4 lb=1: 548 shell pairs
la=4 lb=2: 352 shell pairs
la=4 lb=3: 158 shell pairs
la=4 lb=4: 26 shell pairs
Checking whether 4 symmetric matrices of dimension 1110 fit in memory
:Max Core in MB = 4096.00
MB in use = 54.23
MB left = 4041.77
MB needed = 18.82
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.7 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.4 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.4 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 295.407420723165 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.208e-05
Time for diagonalization ... 0.135 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.085 sec
Total time needed ... 0.229 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 ... 84972
Total number of batches ... 1336
Average number of points per batch ... 63
Average number of grid points per atom ... 4721
Grids setup in 0.5 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 6.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 114.4 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 .... 5640
General Settings:
Integral files IntName .... orca_sscc
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 58
Basis Dimension Dim .... 1110
Nuclear Repulsion ENuc .... 295.4074207232 Eh
Convergence Acceleration:
AO-DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
MO-DIIS CNVKDIIS .... off
Trust-Rad. Augm. Hess. CNVTRAH .... auto
Auto Start mean grad. ratio tolernc. .... 1.125000
Auto Start start iteration .... 50
Auto Start num. interpolation iter. .... 10
Max. Number of Micro iterations .... 24
Max. Number of Macro iterations .... Maxiter - #DIIS iter
Number of Davidson start vectors .... 2
Converg. threshold (grad. norm) .... 1.000e-05
Grad. Scal. Fac. for Micro threshold .... 0.100
Minimum threshold for Micro iter. .... 1.000e-02
NR start threshold (gradient norm) .... 1.000e-04
Initial trust radius .... 0.400
Minimum AH scaling param. (alpha) .... 1.000
Maximum AH scaling param. (alpha) .... 1000.000
Quad. conv. algorithm .... NR
White noise on init. David. guess .... on
Maximum white noise .... 0.010
Pseudo random numbers .... off
Inactive MOs .... canonical
Orbital update algorithm .... Taylor
Preconditioner .... Diag
Full preconditioner red. dimension .... 250
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Hessian update SOSCFHessUp .... L-BFGS
Autom. constraints SOSCFAutoConstrain .... off
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... SHARK and LIBINT hybrid scheme
Reset frequency DirectResetFreq .... 20
Integral Threshold Thresh .... 2.500e-11 Eh
Primitive CutOff TCut .... 2.500e-12 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-08 Eh
1-El. energy change .... 1.000e-05 Eh
Orbital Gradient TolG .... 1.000e-05
Orbital Rotation angle TolX .... 1.000e-05
DIIS Error TolErr .... 5.000e-07
------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities ... done
Calculating cut-offs ... done
Initializing the effective Hamiltonian ... done
Setting up the integral package (SHARK) ... done
Starting the Coulomb interaction ... done ( 0.3 sec)
Making the grid ... done ( 0.4 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.3 sec)
promolecular density results
# of electrons = 57.999241641
EX = -43.727393109
EC = -1.854706691
EX+EC = -45.582099801
Transforming the Hamiltonian ... done ( 0.1 sec)
Diagonalizing the Hamiltonian ... done ( 0.1 sec)
Back transforming the eigenvectors ... done ( 0.1 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 1.4 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
Finished Guess after 2.5 sec
Maximum memory used throughout the entire GUESS-calculation: 93.7 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 -310.3275399209285865 0.00e+00 6.29e-04 2.37e-02 1.28e-01 0.700 5.7
Warning: op=0 Small HOMO/LUMO gap ( 0.084) - skipping pre-diagonalization
Will do a full diagonalization
2 -310.4188069666631122 -9.13e-02 4.75e-04 1.37e-02 6.39e-02 0.700 3.4
***Turning on AO-DIIS***
3 -310.4543457044681531 -3.55e-02 2.06e-04 3.54e-03 2.16e-02 0.700 2.9
4 -310.4741508808867252 -1.98e-02 3.87e-04 9.48e-03 8.65e-03 0.000 2.7
5 -310.5178747889312376 -4.37e-02 8.38e-05 1.76e-03 6.11e-03 0.000 2.8
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -310.5183399773472388 -4.65e-04 3.33e-05 6.77e-04 1.53e-03 2.8
*** Restarting incremental Fock matrix formation ***
7 -310.5183788248128280 -3.88e-05 3.21e-05 6.35e-04 3.92e-04 2.7
8 -310.5183653475002643 1.35e-05 1.35e-05 4.62e-04 1.15e-03 2.3
9 -310.5183857521577124 -2.04e-05 8.68e-06 1.55e-04 2.12e-04 2.4
10 -310.5183842594539669 1.49e-06 3.90e-06 1.41e-04 2.41e-04 2.3
11 -310.5183862435571314 -1.98e-06 2.99e-06 8.53e-05 6.69e-05 2.3
12 -310.5183863998003631 -1.56e-07 1.65e-06 6.35e-05 7.63e-05 2.2
13 -310.5183863096906975 9.01e-08 5.96e-07 1.63e-05 6.62e-06 2.3
14 -310.5183862536696893 5.60e-08 5.38e-07 1.48e-05 8.84e-06 2.1
15 -310.5183863161301474 -6.25e-08 1.01e-06 2.14e-05 7.44e-07 2.0
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 15 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -310.51838616497008 Eh -8449.63486 eV
Components:
Nuclear Repulsion : 295.40742072316488 Eh 8038.44458 eV
Electronic Energy : -605.92580688813496 Eh -16488.07944 eV
One Electron Energy: -1001.69257760202470 Eh -27257.44078 eV
Two Electron Energy: 395.76677071388974 Eh 10769.36133 eV
Virial components:
Potential Energy : -619.24221788398245 Eh -16850.43741 eV
Kinetic Energy : 308.72383171901231 Eh 8400.80255 eV
Virial Ratio : 2.00581281476058
DFT components:
N(Alpha) : 29.000039238909 electrons
N(Beta) : 29.000039238909 electrons
N(Total) : 58.000078477819 electrons
E(X) : -44.688391937148 Eh
E(C) : -1.859819530163 Eh
E(XC) : -46.548211467310 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 6.2460e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.1359e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.0094e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.5265e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 7.4413e-07 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.2345e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.901547 -269.4348
1 2.0000 -9.901294 -269.4279
2 2.0000 -9.900894 -269.4170
3 2.0000 -9.900887 -269.4168
4 2.0000 -9.900453 -269.4050
5 2.0000 -9.900434 -269.4045
6 2.0000 -9.891145 -269.1517
7 2.0000 -9.891140 -269.1516
8 2.0000 -0.753175 -20.4949
9 2.0000 -0.728857 -19.8332
10 2.0000 -0.692036 -18.8313
11 2.0000 -0.645096 -17.5540
12 2.0000 -0.573471 -15.6049
13 2.0000 -0.515325 -14.0227
14 2.0000 -0.506917 -13.7939
15 2.0000 -0.492624 -13.4050
16 2.0000 -0.435159 -11.8413
17 2.0000 -0.426434 -11.6039
18 2.0000 -0.399766 -10.8782
19 2.0000 -0.378626 -10.3029
20 2.0000 -0.355012 -9.6604
21 2.0000 -0.343110 -9.3365
22 2.0000 -0.327347 -8.9076
23 2.0000 -0.319117 -8.6836
24 2.0000 -0.313663 -8.5352
25 2.0000 -0.308106 -8.3840
26 2.0000 -0.289906 -7.8888
27 2.0000 -0.245124 -6.6702
28 2.0000 -0.187471 -5.1013
29 0.0000 -0.100579 -2.7369
30 0.0000 -0.034564 -0.9405
31 0.0000 -0.007989 -0.2174
32 0.0000 0.001722 0.0469
33 0.0000 0.004599 0.1251
34 0.0000 0.007658 0.2084
35 0.0000 0.011320 0.3080
36 0.0000 0.014969 0.4073
37 0.0000 0.019690 0.5358
38 0.0000 0.040416 1.0998
39 0.0000 0.044545 1.2121
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.215741
1 C : -0.057992
2 C : -0.069868
3 C : -0.063029
4 C : -0.063045
5 C : -0.069907
6 C : -0.058002
7 C : -0.215681
8 H : 0.107429
9 H : 0.090431
10 H : 0.080256
11 H : 0.063635
12 H : 0.064921
13 H : 0.064920
14 H : 0.063632
15 H : 0.080215
16 H : 0.090406
17 H : 0.107420
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.228222 s : 3.228222
pz : 0.972009 p : 2.921098
px : 0.974899
py : 0.974190
dz2 : 0.007351 d : 0.060680
dxz : 0.013071
dyz : 0.009565
dx2y2 : 0.016978
dxy : 0.013715
f0 : 0.000422 f : 0.005317
f+1 : 0.000781
f-1 : 0.000551
f+2 : 0.000992
f-2 : 0.000808
f+3 : 0.000923
f-3 : 0.000840
g0 : 0.000031 g : 0.000424
g+1 : 0.000046
g-1 : 0.000010
g+2 : 0.000061
g-2 : 0.000018
g+3 : 0.000041
g-3 : 0.000088
g+4 : 0.000053
g-4 : 0.000075
1 C s : 3.163707 s : 3.163707
pz : 0.941759 p : 2.776409
px : 0.891975
py : 0.942676
dz2 : 0.012314 d : 0.109360
dxz : 0.027712
dyz : 0.012017
dx2y2 : 0.029881
dxy : 0.027435
f0 : 0.000532 f : 0.008020
f+1 : 0.001336
f-1 : 0.000671
f+2 : 0.001360
f-2 : 0.001167
f+3 : 0.001807
f-3 : 0.001148
g0 : 0.000045 g : 0.000496
g+1 : 0.000047
g-1 : 0.000010
g+2 : 0.000072
g-2 : 0.000027
g+3 : 0.000052
g-3 : 0.000088
g+4 : 0.000078
g-4 : 0.000077
2 C s : 3.176835 s : 3.176835
pz : 0.938820 p : 2.777371
px : 0.899620
py : 0.938931
dz2 : 0.011898 d : 0.107288
dxz : 0.027812
dyz : 0.011392
dx2y2 : 0.028644
dxy : 0.027543
f0 : 0.000537 f : 0.007893
f+1 : 0.001256
f-1 : 0.000669
f+2 : 0.001368
f-2 : 0.001175
f+3 : 0.001723
f-3 : 0.001164
g0 : 0.000043 g : 0.000481
g+1 : 0.000046
g-1 : 0.000010
g+2 : 0.000069
g-2 : 0.000026
g+3 : 0.000051
g-3 : 0.000086
g+4 : 0.000074
g-4 : 0.000076
3 C s : 3.175078 s : 3.175078
pz : 0.938946 p : 2.772663
px : 0.894544
py : 0.939174
dz2 : 0.011396 d : 0.106798
dxz : 0.028102
dyz : 0.012027
dx2y2 : 0.027585
dxy : 0.027688
f0 : 0.000540 f : 0.008002
f+1 : 0.001294
f-1 : 0.000676
f+2 : 0.001384
f-2 : 0.001177
f+3 : 0.001758
f-3 : 0.001173
g0 : 0.000044 g : 0.000489
g+1 : 0.000047
g-1 : 0.000010
g+2 : 0.000070
g-2 : 0.000027
g+3 : 0.000052
g-3 : 0.000087
g+4 : 0.000076
g-4 : 0.000077
4 C s : 3.175175 s : 3.175175
pz : 0.938948 p : 2.772580
px : 0.894454
py : 0.939178
dz2 : 0.011393 d : 0.106799
dxz : 0.028104
dyz : 0.012030
dx2y2 : 0.027581
dxy : 0.027690
f0 : 0.000540 f : 0.008002
f+1 : 0.001294
f-1 : 0.000676
f+2 : 0.001384
f-2 : 0.001177
f+3 : 0.001758
f-3 : 0.001174
g0 : 0.000044 g : 0.000489
g+1 : 0.000047
g-1 : 0.000010
g+2 : 0.000070
g-2 : 0.000026
g+3 : 0.000052
g-3 : 0.000087
g+4 : 0.000076
g-4 : 0.000077
5 C s : 3.176846 s : 3.176846
pz : 0.938816 p : 2.777405
px : 0.899665
py : 0.938924
dz2 : 0.011899 d : 0.107281
dxz : 0.027809
dyz : 0.011391
dx2y2 : 0.028643
dxy : 0.027540
f0 : 0.000537 f : 0.007893
f+1 : 0.001256
f-1 : 0.000669
f+2 : 0.001368
f-2 : 0.001175
f+3 : 0.001723
f-3 : 0.001164
g0 : 0.000043 g : 0.000482
g+1 : 0.000046
g-1 : 0.000010
g+2 : 0.000069
g-2 : 0.000026
g+3 : 0.000051
g-3 : 0.000086
g+4 : 0.000074
g-4 : 0.000076
6 C s : 3.163712 s : 3.163712
pz : 0.941762 p : 2.776410
px : 0.891969
py : 0.942679
dz2 : 0.012313 d : 0.109365
dxz : 0.027719
dyz : 0.012011
dx2y2 : 0.029881
dxy : 0.027442
f0 : 0.000532 f : 0.008020
f+1 : 0.001336
f-1 : 0.000670
f+2 : 0.001360
f-2 : 0.001167
f+3 : 0.001807
f-3 : 0.001148
g0 : 0.000045 g : 0.000496
g+1 : 0.000047
g-1 : 0.000010
g+2 : 0.000072
g-2 : 0.000026
g+3 : 0.000052
g-3 : 0.000088
g+4 : 0.000078
g-4 : 0.000077
7 C s : 3.228159 s : 3.228159
pz : 0.972041 p : 2.921109
px : 0.974847
py : 0.974221
dz2 : 0.007345 d : 0.060672
dxz : 0.013076
dyz : 0.009559
dx2y2 : 0.016971
dxy : 0.013721
f0 : 0.000423 f : 0.005317
f+1 : 0.000781
f-1 : 0.000550
f+2 : 0.000992
f-2 : 0.000808
f+3 : 0.000923
f-3 : 0.000840
g0 : 0.000031 g : 0.000424
g+1 : 0.000046
g-1 : 0.000010
g+2 : 0.000061
g-2 : 0.000018
g+3 : 0.000041
g-3 : 0.000088
g+4 : 0.000053
g-4 : 0.000075
8 H s : 0.844486 s : 0.844486
pz : 0.015553 p : 0.044286
px : 0.013457
py : 0.015276
dz2 : 0.000442 d : 0.003770
dxz : 0.001044
dyz : 0.000341
dx2y2 : 0.000937
dxy : 0.001007
f0 : 0.000002 f : 0.000029
f+1 : 0.000006
f-1 : 0.000002
f+2 : 0.000005
f-2 : 0.000003
f+3 : 0.000007
f-3 : 0.000004
9 H s : 0.860568 s : 0.860568
pz : 0.017171 p : 0.045173
px : 0.010934
py : 0.017068
dz2 : 0.001147 d : 0.003800
dxz : 0.000741
dyz : 0.000576
dx2y2 : 0.000534
dxy : 0.000801
f0 : 0.000006 f : 0.000029
f+1 : 0.000002
f-1 : 0.000008
f+2 : 0.000002
f-2 : 0.000007
f+3 : 0.000003
f-3 : 0.000002
10 H s : 0.871958 s : 0.871958
pz : 0.016190 p : 0.043906
px : 0.011633
py : 0.016083
dz2 : 0.001149 d : 0.003852
dxz : 0.000808
dyz : 0.000470
dx2y2 : 0.000557
dxy : 0.000869
f0 : 0.000006 f : 0.000028
f+1 : 0.000002
f-1 : 0.000007
f+2 : 0.000002
f-2 : 0.000007
f+3 : 0.000003
f-3 : 0.000002
11 H s : 0.887081 s : 0.887081
pz : 0.016770 p : 0.045272
px : 0.011777
py : 0.016725
dz2 : 0.001193 d : 0.003982
dxz : 0.000814
dyz : 0.000505
dx2y2 : 0.000593
dxy : 0.000877
f0 : 0.000006 f : 0.000030
f+1 : 0.000002
f-1 : 0.000008
f+2 : 0.000002
f-2 : 0.000007
f+3 : 0.000003
f-3 : 0.000002
12 H s : 0.885762 s : 0.885762
pz : 0.016795 p : 0.045313
px : 0.011762
py : 0.016756
dz2 : 0.001188 d : 0.003974
dxz : 0.000807
dyz : 0.000512
dx2y2 : 0.000600
dxy : 0.000868
f0 : 0.000006 f : 0.000030
f+1 : 0.000002
f-1 : 0.000007
f+2 : 0.000002
f-2 : 0.000007
f+3 : 0.000003
f-3 : 0.000002
13 H s : 0.885757 s : 0.885757
pz : 0.016796 p : 0.045318
px : 0.011765
py : 0.016757
dz2 : 0.001188 d : 0.003975
dxz : 0.000807
dyz : 0.000512
dx2y2 : 0.000600
dxy : 0.000869
f0 : 0.000006 f : 0.000030
f+1 : 0.000002
f-1 : 0.000007
f+2 : 0.000002
f-2 : 0.000007
f+3 : 0.000003
f-3 : 0.000002
14 H s : 0.887091 s : 0.887091
pz : 0.016768 p : 0.045266
px : 0.011774
py : 0.016724
dz2 : 0.001192 d : 0.003981
dxz : 0.000814
dyz : 0.000505
dx2y2 : 0.000593
dxy : 0.000877
f0 : 0.000006 f : 0.000030
f+1 : 0.000002
f-1 : 0.000008
f+2 : 0.000002
f-2 : 0.000007
f+3 : 0.000003
f-3 : 0.000002
15 H s : 0.871997 s : 0.871997
pz : 0.016190 p : 0.043908
px : 0.011635
py : 0.016083
dz2 : 0.001149 d : 0.003852
dxz : 0.000808
dyz : 0.000470
dx2y2 : 0.000557
dxy : 0.000869
f0 : 0.000006 f : 0.000028
f+1 : 0.000002
f-1 : 0.000007
f+2 : 0.000002
f-2 : 0.000007
f+3 : 0.000003
f-3 : 0.000002
16 H s : 0.860592 s : 0.860592
pz : 0.017172 p : 0.045173
px : 0.010933
py : 0.017069
dz2 : 0.001147 d : 0.003800
dxz : 0.000741
dyz : 0.000576
dx2y2 : 0.000534
dxy : 0.000801
f0 : 0.000006 f : 0.000029
f+1 : 0.000002
f-1 : 0.000008
f+2 : 0.000002
f-2 : 0.000007
f+3 : 0.000003
f-3 : 0.000002
17 H s : 0.844492 s : 0.844492
pz : 0.015553 p : 0.044289
px : 0.013460
py : 0.015276
dz2 : 0.000442 d : 0.003770
dxz : 0.001043
dyz : 0.000341
dx2y2 : 0.000937
dxy : 0.001007
f0 : 0.000002 f : 0.000029
f+1 : 0.000006
f-1 : 0.000002
f+2 : 0.000005
f-2 : 0.000003
f+3 : 0.000007
f-3 : 0.000004
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : 0.263441
1 C : 0.043107
2 C : 0.080150
3 C : 0.077254
4 C : 0.077250
5 C : 0.080174
6 C : 0.043076
7 C : 0.263434
8 H : -0.112640
9 H : -0.109837
10 H : -0.083005
11 H : -0.079939
12 H : -0.078515
13 H : -0.078516
14 H : -0.079948
15 H : -0.083004
16 H : -0.109834
17 H : -0.112647
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.627390 s : 2.627390
pz : 0.869595 p : 2.743756
px : 0.997657
py : 0.876505
dz2 : 0.038817 d : 0.333299
dxz : 0.070857
dyz : 0.050758
dx2y2 : 0.098125
dxy : 0.074742
f0 : 0.002286 f : 0.030411
f+1 : 0.006142
f-1 : 0.001382
f+2 : 0.003707
f-2 : 0.004785
f+3 : 0.007484
f-3 : 0.004625
g0 : 0.000211 g : 0.001702
g+1 : 0.000186
g-1 : 0.000076
g+2 : 0.000135
g-2 : 0.000178
g+3 : 0.000222
g-3 : 0.000217
g+4 : 0.000266
g-4 : 0.000212
1 C s : 2.614762 s : 2.614762
pz : 0.866582 p : 2.747325
px : 1.007856
py : 0.872887
dz2 : 0.058236 d : 0.543363
dxz : 0.132698
dyz : 0.069811
dx2y2 : 0.147978
dxy : 0.134640
f0 : 0.003365 f : 0.048910
f+1 : 0.010582
f-1 : 0.001659
f+2 : 0.005289
f-2 : 0.007681
f+3 : 0.013562
f-3 : 0.006772
g0 : 0.000307 g : 0.002534
g+1 : 0.000262
g-1 : 0.000099
g+2 : 0.000217
g-2 : 0.000232
g+3 : 0.000314
g-3 : 0.000297
g+4 : 0.000476
g-4 : 0.000331
2 C s : 2.608107 s : 2.608107
pz : 0.862014 p : 2.731664
px : 1.001102
py : 0.868547
dz2 : 0.056405 d : 0.528721
dxz : 0.128673
dyz : 0.070540
dx2y2 : 0.142630
dxy : 0.130473
f0 : 0.003351 f : 0.048869
f+1 : 0.010285
f-1 : 0.001755
f+2 : 0.005501
f-2 : 0.007689
f+3 : 0.013441
f-3 : 0.006846
g0 : 0.000303 g : 0.002488
g+1 : 0.000264
g-1 : 0.000096
g+2 : 0.000217
g-2 : 0.000216
g+3 : 0.000301
g-3 : 0.000290
g+4 : 0.000467
g-4 : 0.000335
3 C s : 2.605877 s : 2.605877
pz : 0.861833 p : 2.732263
px : 1.002103
py : 0.868327
dz2 : 0.056229 d : 0.532720
dxz : 0.130935
dyz : 0.070477
dx2y2 : 0.142493
dxy : 0.132586
f0 : 0.003393 f : 0.049363
f+1 : 0.010510
f-1 : 0.001735
f+2 : 0.005509
f-2 : 0.007681
f+3 : 0.013627
f-3 : 0.006908
g0 : 0.000305 g : 0.002523
g+1 : 0.000267
g-1 : 0.000096
g+2 : 0.000218
g-2 : 0.000222
g+3 : 0.000309
g-3 : 0.000290
g+4 : 0.000474
g-4 : 0.000341
4 C s : 2.605875 s : 2.605875
pz : 0.861822 p : 2.732249
px : 1.002110
py : 0.868317
dz2 : 0.056230 d : 0.532743
dxz : 0.130944
dyz : 0.070470
dx2y2 : 0.142504
dxy : 0.132595
f0 : 0.003393 f : 0.049362
f+1 : 0.010509
f-1 : 0.001735
f+2 : 0.005509
f-2 : 0.007680
f+3 : 0.013627
f-3 : 0.006909
g0 : 0.000305 g : 0.002523
g+1 : 0.000267
g-1 : 0.000096
g+2 : 0.000218
g-2 : 0.000222
g+3 : 0.000309
g-3 : 0.000290
g+4 : 0.000474
g-4 : 0.000341
5 C s : 2.608109 s : 2.608109
pz : 0.862021 p : 2.731667
px : 1.001092
py : 0.868555
dz2 : 0.056400 d : 0.528692
dxz : 0.128667
dyz : 0.070547
dx2y2 : 0.142610
dxy : 0.130468
f0 : 0.003351 f : 0.048871
f+1 : 0.010287
f-1 : 0.001755
f+2 : 0.005499
f-2 : 0.007692
f+3 : 0.013442
f-3 : 0.006845
g0 : 0.000303 g : 0.002488
g+1 : 0.000264
g-1 : 0.000096
g+2 : 0.000217
g-2 : 0.000216
g+3 : 0.000301
g-3 : 0.000290
g+4 : 0.000467
g-4 : 0.000335
6 C s : 2.614761 s : 2.614761
pz : 0.866564 p : 2.747332
px : 1.007901
py : 0.872868
dz2 : 0.058227 d : 0.543387
dxz : 0.132724
dyz : 0.069797
dx2y2 : 0.147971
dxy : 0.134668
f0 : 0.003365 f : 0.048909
f+1 : 0.010581
f-1 : 0.001659
f+2 : 0.005289
f-2 : 0.007679
f+3 : 0.013562
f-3 : 0.006773
g0 : 0.000307 g : 0.002534
g+1 : 0.000262
g-1 : 0.000099
g+2 : 0.000217
g-2 : 0.000232
g+3 : 0.000314
g-3 : 0.000297
g+4 : 0.000476
g-4 : 0.000331
7 C s : 2.627393 s : 2.627393
pz : 0.869592 p : 2.743785
px : 0.997693
py : 0.876501
dz2 : 0.038795 d : 0.333275
dxz : 0.070889
dyz : 0.050717
dx2y2 : 0.098097
dxy : 0.074777
f0 : 0.002287 f : 0.030411
f+1 : 0.006140
f-1 : 0.001381
f+2 : 0.003708
f-2 : 0.004782
f+3 : 0.007483
f-3 : 0.004629
g0 : 0.000211 g : 0.001702
g+1 : 0.000186
g-1 : 0.000076
g+2 : 0.000135
g-2 : 0.000177
g+3 : 0.000221
g-3 : 0.000217
g+4 : 0.000266
g-4 : 0.000213
8 H s : 0.814240 s : 0.814240
pz : 0.070710 p : 0.238872
px : 0.096317
py : 0.071845
dz2 : 0.007459 d : 0.057928
dxz : 0.015000
dyz : 0.004633
dx2y2 : 0.015889
dxy : 0.014946
f0 : 0.000117 f : 0.001601
f+1 : 0.000306
f-1 : 0.000056
f+2 : 0.000220
f-2 : 0.000210
f+3 : 0.000410
f-3 : 0.000282
9 H s : 0.811710 s : 0.811710
pz : 0.090533 p : 0.238454
px : 0.055364
py : 0.092557
dz2 : 0.015059 d : 0.058082
dxz : 0.010676
dyz : 0.012533
dx2y2 : 0.008280
dxy : 0.011534
f0 : 0.000226 f : 0.001592
f+1 : 0.000082
f-1 : 0.000389
f+2 : 0.000240
f-2 : 0.000384
f+3 : 0.000161
f-3 : 0.000110
10 H s : 0.794314 s : 0.794314
pz : 0.087482 p : 0.227951
px : 0.050732
py : 0.089737
dz2 : 0.014637 d : 0.059131
dxz : 0.010975
dyz : 0.013258
dx2y2 : 0.008386
dxy : 0.011876
f0 : 0.000219 f : 0.001609
f+1 : 0.000084
f-1 : 0.000387
f+2 : 0.000247
f-2 : 0.000395
f+3 : 0.000167
f-3 : 0.000110
11 H s : 0.790681 s : 0.790681
pz : 0.088107 p : 0.228102
px : 0.049611
py : 0.090384
dz2 : 0.014941 d : 0.059534
dxz : 0.010922
dyz : 0.013312
dx2y2 : 0.008528
dxy : 0.011830
f0 : 0.000226 f : 0.001622
f+1 : 0.000084
f-1 : 0.000392
f+2 : 0.000246
f-2 : 0.000393
f+3 : 0.000168
f-3 : 0.000113
12 H s : 0.789013 s : 0.789013
pz : 0.087967 p : 0.228322
px : 0.050100
py : 0.090254
dz2 : 0.014874 d : 0.059559
dxz : 0.010974
dyz : 0.013312
dx2y2 : 0.008509
dxy : 0.011891
f0 : 0.000224 f : 0.001620
f+1 : 0.000084
f-1 : 0.000391
f+2 : 0.000246
f-2 : 0.000394
f+3 : 0.000168
f-3 : 0.000113
13 H s : 0.789003 s : 0.789003
pz : 0.087969 p : 0.228331
px : 0.050106
py : 0.090256
dz2 : 0.014874 d : 0.059562
dxz : 0.010975
dyz : 0.013312
dx2y2 : 0.008509
dxy : 0.011891
f0 : 0.000224 f : 0.001620
f+1 : 0.000084
f-1 : 0.000391
f+2 : 0.000246
f-2 : 0.000394
f+3 : 0.000168
f-3 : 0.000113
14 H s : 0.790695 s : 0.790695
pz : 0.088108 p : 0.228099
px : 0.049607
py : 0.090384
dz2 : 0.014941 d : 0.059532
dxz : 0.010922
dyz : 0.013312
dx2y2 : 0.008528
dxy : 0.011830
f0 : 0.000226 f : 0.001622
f+1 : 0.000084
f-1 : 0.000392
f+2 : 0.000246
f-2 : 0.000393
f+3 : 0.000168
f-3 : 0.000113
15 H s : 0.794303 s : 0.794303
pz : 0.087483 p : 0.227960
px : 0.050739
py : 0.089737
dz2 : 0.014636 d : 0.059133
dxz : 0.010977
dyz : 0.013258
dx2y2 : 0.008386
dxy : 0.011877
f0 : 0.000219 f : 0.001609
f+1 : 0.000084
f-1 : 0.000387
f+2 : 0.000247
f-2 : 0.000395
f+3 : 0.000167
f-3 : 0.000110
16 H s : 0.811696 s : 0.811696
pz : 0.090538 p : 0.238462
px : 0.055363
py : 0.092561
dz2 : 0.015059 d : 0.058084
dxz : 0.010677
dyz : 0.012532
dx2y2 : 0.008280
dxy : 0.011535
f0 : 0.000226 f : 0.001592
f+1 : 0.000082
f-1 : 0.000389
f+2 : 0.000240
f-2 : 0.000384
f+3 : 0.000161
f-3 : 0.000110
17 H s : 0.814252 s : 0.814252
pz : 0.070718 p : 0.238868
px : 0.096295
py : 0.071854
dz2 : 0.007461 d : 0.057926
dxz : 0.014996
dyz : 0.004636
dx2y2 : 0.015889
dxy : 0.014942
f0 : 0.000117 f : 0.001601
f+1 : 0.000306
f-1 : 0.000056
f+2 : 0.000220
f-2 : 0.000210
f+3 : 0.000410
f-3 : 0.000282
*****************************
* 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 6.2157 6.0000 -0.2157 3.9055 3.9055 -0.0000
1 C 6.0580 6.0000 -0.0580 3.9479 3.9479 -0.0000
2 C 6.0699 6.0000 -0.0699 3.9555 3.9555 0.0000
3 C 6.0630 6.0000 -0.0630 3.9500 3.9500 0.0000
4 C 6.0630 6.0000 -0.0630 3.9501 3.9501 -0.0000
5 C 6.0699 6.0000 -0.0699 3.9555 3.9555 -0.0000
6 C 6.0580 6.0000 -0.0580 3.9480 3.9480 0.0000
7 C 6.2157 6.0000 -0.2157 3.9055 3.9055 -0.0000
8 H 0.8926 1.0000 0.1074 1.0233 1.0233 0.0000
9 H 0.9096 1.0000 0.0904 1.0402 1.0402 0.0000
10 H 0.9197 1.0000 0.0803 1.0371 1.0371 -0.0000
11 H 0.9364 1.0000 0.0636 1.0496 1.0496 -0.0000
12 H 0.9351 1.0000 0.0649 1.0486 1.0486 0.0000
13 H 0.9351 1.0000 0.0649 1.0486 1.0486 -0.0000
14 H 0.9364 1.0000 0.0636 1.0496 1.0496 -0.0000
15 H 0.9198 1.0000 0.0802 1.0371 1.0371 -0.0000
16 H 0.9096 1.0000 0.0904 1.0402 1.0402 -0.0000
17 H 0.8926 1.0000 0.1074 1.0233 1.0233 0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.7057 B( 0-C , 8-H ) : 0.9823 B( 0-C , 9-H ) : 0.9967
B( 1-C , 2-C ) : 1.1660 B( 1-C , 10-H ) : 0.9907 B( 2-C , 3-C ) : 1.5833
B( 2-C , 11-H ) : 0.9980 B( 3-C , 4-C ) : 1.1896 B( 3-C , 12-H ) : 0.9961
B( 4-C , 5-C ) : 1.5833 B( 4-C , 13-H ) : 0.9962 B( 5-C , 6-C ) : 1.1660
B( 5-C , 14-H ) : 0.9980 B( 6-C , 7-C ) : 1.7058 B( 6-C , 15-H ) : 0.9907
B( 7-C , 16-H ) : 0.9967 B( 7-C , 17-H ) : 0.9823
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 43 sec
Total time .... 43.870 sec
Sum of individual times .... 42.117 sec ( 96.0%)
SCF preparation .... 0.732 sec ( 1.7%)
Fock matrix formation .... 35.394 sec ( 80.7%)
Startup .... 0.227 sec ( 0.6% of F)
Split-RI-J .... 29.404 sec ( 83.1% of F)
XC integration .... 6.673 sec ( 18.9% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 1.013 sec ( 15.2% of XC)
Density eval. .... 1.986 sec ( 29.8% of XC)
XC-Functional eval. .... 0.046 sec ( 0.7% of XC)
XC-Potential eval. .... 2.913 sec ( 43.6% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.608 sec ( 1.4%)
Total Energy calculation .... 0.217 sec ( 0.5%)
Population analysis .... 0.176 sec ( 0.4%)
Orbital Transformation .... 0.561 sec ( 1.3%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 2.913 sec ( 6.6%)
SOSCF solution .... 1.516 sec ( 3.5%)
Finished LeanSCF after 43.9 sec
Maximum memory used throughout the entire LEANSCF-calculation: 122.1 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY INTEGRAL CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 18
Number of basis functions ... 1110
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 ( 10 nuclei)
Contact density integrals ... NO ( 0 nuclei)
Nucleus-orbit integrals ... YES ( 10 nuclei)
Geometric perturbations ... NO ( 18 nuclei)
Choice of electric origin ... Center of mass
Position of electric origin ... ( -0.0001, -0.0001, 0.0379)
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 ( 1.9 sec)
Calculating integrals ... SD/FC/EFG integrals done ( 1.6 sec)
Property integrals calculated in 3.6 sec
Maximum memory used throughout the entire PROPINT-calculation: 127.0 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -310.518386164970
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF RESPONSE CALCULATION
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 18
Number of basis functions ... 1110
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 ... -0.000085 -0.000062 0.037858
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Nuclear geometric perturbations ... NO ( 54 perturbations)
Nucleus-orbit perturbations ... YES ( 24 perturbations)
Spin-dipole/Fermi contact perturbations ... YES ( 56 perturbations)
Total number of real perturbations ... 0
Total number of imaginary perturbations ... 24
Total number of triplet perturbations ... 56
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 ... 1110
Dimension of the CPSCF-problem ... 31349
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 24
Perturbation type ... IMAGINARY
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 3.0562e-17 ( 0.9 sec 24/ 24 done)
CP-SCF equations solved in 1.0 sec
Response densities calculated in 0.6 sec
*************************
* TRIPLET PERTURBATIONS *
*************************
-------------------
SHARK CP-SCF DRIVER
-------------------
Dimension of the orbital basis ... 1110
Dimension of the CPSCF-problem ... 31349
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 56
Perturbation type ... TRIPLET
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 6.5479e-01 ( 9.8 sec 0/ 56 done)
ITERATION 1: ||err||_max = 1.1229e-01 ( 9.3 sec 0/ 56 done)
ITERATION 2: ||err||_max = 4.2241e-02 ( 9.4 sec 0/ 56 done)
ITERATION 3: ||err||_max = 9.7901e-03 ( 9.6 sec 0/ 56 done)
ITERATION 4: ||err||_max = 1.5886e-03 ( 9.8 sec 5/ 56 done)
ITERATION 5: ||err||_max = 3.2814e-04 ( 9.0 sec 47/ 56 done)
ITERATION 6: ||err||_max = 5.2211e-05 ( 1.6 sec 56/ 56 done)
CP-SCF equations solved in 58.8 sec
Response densities calculated in 0.0 sec
Maximum memory used throughout the entire SCFRESP-calculation: 1160.0 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 18
Number of basis functions ... 1110
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 ... -0.000085 -0.000062 0.037858
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 ( 10 nuclei, 28 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 : -310.5183861649700816 Eh
Basis : AO
X Y Z
Electronic contribution: -0.000525047 -0.000634418 0.000623062
Nuclear contribution : 0.000827238 0.000610292 -0.000606896
-----------------------------------------
Total Dipole Moment : 0.000302191 -0.000024125 0.000016166
-----------------------------------------
Magnitude (a.u.) : 0.000303584
Magnitude (Debye) : 0.000771648
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.645880 0.018738 0.018210
Rotational constants in MHz : 19363.004775 561.765402 545.926807
Dipole components along the rotational axes:
x,y,z [a.u.] : 0.000301 0.000042 0.000000
x,y,z [Debye]: 0.000764 0.000107 0.000001
Dipole moment calculation done in 0.1 sec
-----------------------------------------------------------------------
NMR SPIN-SPIN COUPLING CONSTANTS
================================
Number of nuclear pairs to calculate something: 28
----
Number of nuclear pairs to calculate DSO terms: 28
Number of nuclear pairs to calculate PSO terms: 28
Number of nuclear pairs to calculate FC terms: 28
Number of nuclear pairs to calculate SD terms: 28
Number of nuclear pairs to calculate SD/FC terms: 28
-----------------------------------------------------------------------
Performing DSO num. integration ... done ( 0.3 sec)
Processing PSO nuclear pairs ... done ( 0.6 sec)
Processing SD/FC nuclear pairs ... done ( 1.2 sec)
-----------------------------------------------------------
NUCLEUS A = H 8 NUCLEUS B = H 9
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8802
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.8743 -1.3999 1.3226
-8.1389 -1.9445 -4.4706
7.8038 -4.6414 -2.5415
Paramagnetic contribution to J (Hz):
6.4164 1.0543 -1.0351
6.8191 2.3766 2.9092
-6.5792 3.0553 2.8097
Fermi-contact contribution to J (Hz):
2.5016 0.0000 0.0000
0.0000 2.5016 0.0000
0.0000 0.0000 2.5016
Spin-dipolar contribution to J (Hz):
0.8104 0.9336 -0.9223
-0.7867 0.2818 -0.3959
0.7327 -0.4394 0.2536
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-1.9977 -0.1175 0.2557
-0.1175 0.9026 2.6047
0.2557 2.6047 1.0949
Total spin-spin coupling tensor J (Hz):
1.8564 0.4706 -0.3791
-2.2241 4.1181 0.6474
2.2130 0.5792 4.1183
Diagonalized JT*J matrix:
J[8,9](DSO) -8.243 -6.807 4.690 iso= -3.453
J[8,9](PSO) 8.376 5.581 -2.354 iso= 3.868
J[8,9](FC) 2.502 2.502 2.502 iso= 2.502
J[8,9](SD) 0.865 -0.150 0.632 iso= 0.449
J[8,9](SD/FC) -2.059 3.607 -1.548 iso= -0.000
--------------- --------------- --------------- ---------------
J[8,9](Total) 1.440 4.732 3.921 iso= 3.364
-----------------------------------------------------------
NUCLEUS A = H 8 NUCLEUS B = H 10
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4688
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.4860 -0.2805 0.1908
4.8144 -1.7124 -0.0472
-4.7089 0.0818 -1.5941
Paramagnetic contribution to J (Hz):
-1.0997 1.1266 -1.0264
-4.3590 1.1681 0.0978
4.2491 -0.0411 1.0870
Fermi-contact contribution to J (Hz):
10.5783 0.0000 0.0000
0.0000 10.5783 0.0000
0.0000 0.0000 10.5783
Spin-dipolar contribution to J (Hz):
0.1268 -0.2358 0.2202
0.3388 -0.0285 -0.1156
-0.3328 -0.1013 -0.0340
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1532 -0.2130 0.2128
-0.2130 0.0781 0.0888
0.2128 0.0888 0.0750
Total spin-spin coupling tensor J (Hz):
10.9382 0.3973 -0.4026
0.5811 10.0837 0.0238
-0.5798 0.0282 10.1121
Diagonalized JT*J matrix:
J[8,10](DSO) -3.639 -1.635 3.454 iso= -0.607
J[8,10](PSO) 2.515 1.155 -2.515 iso= 0.385
J[8,10](FC) 10.578 10.578 10.578 iso= 10.578
J[8,10](SD) 0.025 -0.140 0.180 iso= 0.021
J[8,10](SD/FC) 0.209 0.165 -0.374 iso= -0.000
--------------- --------------- --------------- ---------------
J[8,10](Total) 9.687 10.124 11.322 iso= 10.378
-----------------------------------------------------------
NUCLEUS A = H 8 NUCLEUS B = H 11
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8199
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.2754 -0.8374 0.7440
-2.2391 -2.2654 -0.3578
2.0923 -0.3933 -2.3711
Paramagnetic contribution to J (Hz):
0.3989 0.7784 -0.6939
2.1714 2.1071 0.3816
-2.0337 0.4169 2.2116
Fermi-contact contribution to J (Hz):
-0.9229 0.0000 0.0000
0.0000 -0.9229 0.0000
0.0000 0.0000 -0.9229
Spin-dipolar contribution to J (Hz):
0.0157 0.0973 -0.0940
-0.0868 0.0162 -0.0167
0.0829 -0.0213 0.0149
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2348 0.2520 -0.2293
0.2520 0.1049 0.1614
-0.2293 0.1614 0.1298
Total spin-spin coupling tensor J (Hz):
-1.0185 0.2903 -0.2732
0.0975 -0.9600 0.1685
-0.0878 0.1637 -0.9376
Diagonalized JT*J matrix:
J[8,11](DSO) -2.696 -2.853 0.637 iso= -1.637
J[8,11](PSO) 2.561 2.790 -0.633 iso= 1.573
J[8,11](FC) -0.923 -0.923 -0.923 iso= -0.923
J[8,11](SD) -0.003 0.030 0.021 iso= 0.016
J[8,11](SD/FC) 0.279 0.157 -0.436 iso= -0.000
--------------- --------------- --------------- ---------------
J[8,11](Total) -0.782 -0.800 -1.334 iso= -0.972
-----------------------------------------------------------
NUCLEUS A = H 8 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7837
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.3341 -0.2472 0.1967
1.2928 -1.3518 0.0290
-1.2845 0.0680 -1.3204
Paramagnetic contribution to J (Hz):
-0.2044 0.2734 -0.2266
-1.2680 1.3290 -0.0637
1.2559 -0.1027 1.2964
Fermi-contact contribution to J (Hz):
0.7400 0.0000 0.0000
0.0000 0.7400 0.0000
0.0000 0.0000 0.7400
Spin-dipolar contribution to J (Hz):
-0.0729 -0.1551 0.1513
0.1639 -0.0367 0.0390
-0.1556 0.0470 -0.0331
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1585 -0.1870 0.1866
-0.1870 0.0831 0.0232
0.1866 0.0232 0.0754
Total spin-spin coupling tensor J (Hz):
0.6382 -0.3160 0.3079
0.0016 0.7637 0.0275
0.0024 0.0355 0.7582
Diagonalized JT*J matrix:
J[8,12](DSO) 0.555 -1.288 -1.605 iso= -0.779
J[8,12](PSO) -0.421 1.229 1.613 iso= 0.807
J[8,12](FC) 0.740 0.740 0.740 iso= 0.740
J[8,12](SD) -0.070 0.008 -0.081 iso= -0.048
J[8,12](SD/FC) -0.334 0.102 0.232 iso= -0.000
--------------- --------------- --------------- ---------------
J[8,12](Total) 0.469 0.792 0.899 iso= 0.720
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 10
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1169
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.4051 1.3194 -1.2627
1.8729 -1.9128 -3.1714
-1.7949 -3.1573 -2.0793
Paramagnetic contribution to J (Hz):
5.2389 -1.0095 0.9613
-1.4895 1.4897 3.2800
1.4228 3.2678 1.6824
Fermi-contact contribution to J (Hz):
17.7964 0.0000 0.0000
0.0000 17.7964 0.0000
0.0000 0.0000 17.7964
Spin-dipolar contribution to J (Hz):
0.3941 0.0006 -0.0116
-0.0768 0.0683 -0.1065
0.0628 -0.1084 0.0583
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-1.1879 -0.3309 0.3594
-0.3309 0.6080 -0.1428
0.3594 -0.1428 0.5800
Total spin-spin coupling tensor J (Hz):
16.8365 -0.0205 0.0463
-0.0243 18.0497 -0.1407
0.0501 -0.1407 18.0379
Diagonalized JT*J matrix:
J[9,10](DSO) -5.234 -5.161 0.998 iso= -3.132
J[9,10](PSO) 5.103 4.861 -1.553 iso= 2.804
J[9,10](FC) 17.796 17.796 17.796 iso= 17.796
J[9,10](SD) 0.391 -0.044 0.175 iso= 0.174
J[9,10](SD/FC) -1.222 0.451 0.770 iso= 0.000
--------------- --------------- --------------- ---------------
J[9,10](Total) 16.834 17.903 18.186 iso= 17.641
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 11
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5394
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.0315 2.0023 -1.9701
-2.1864 0.3053 0.9867
2.0585 0.8807 0.3746
Paramagnetic contribution to J (Hz):
-2.2692 -2.0409 1.9788
2.2361 -0.7351 -0.9232
-2.1347 -0.8150 -0.7983
Fermi-contact contribution to J (Hz):
-0.8463 0.0000 0.0000
0.0000 -0.8463 0.0000
0.0000 0.0000 -0.8463
Spin-dipolar contribution to J (Hz):
-0.0043 -0.0978 0.0941
0.1026 -0.0145 0.0033
-0.0987 0.0083 -0.0139
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.7612 0.0262 -0.0457
0.0262 -0.3935 0.3069
-0.0457 0.3069 -0.3677
Total spin-spin coupling tensor J (Hz):
0.6730 -0.1102 0.0570
0.1784 -1.6841 0.3737
-0.2206 0.3810 -1.6516
Diagonalized JT*J matrix:
J[9,11](DSO) 2.893 1.274 -0.456 iso= 1.237
J[9,11](PSO) -2.158 -1.636 -0.008 iso= -1.268
J[9,11](FC) -0.846 -0.846 -0.846 iso= -0.846
J[9,11](SD) -0.004 -0.008 -0.021 iso= -0.011
J[9,11](SD/FC) 0.736 -0.074 -0.662 iso= 0.000
--------------- --------------- --------------- ---------------
J[9,11](Total) 0.622 -1.291 -1.993 iso= -0.888
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6991
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.2175 1.0640 -1.0390
1.2206 -1.0963 -0.7444
-1.1897 -0.7405 -1.0958
Paramagnetic contribution to J (Hz):
1.2833 -1.0149 0.9884
-1.1691 1.1009 0.6725
1.1368 0.6687 1.0975
Fermi-contact contribution to J (Hz):
0.7457 0.0000 0.0000
0.0000 0.7457 0.0000
0.0000 0.0000 0.7457
Spin-dipolar contribution to J (Hz):
0.1965 0.0264 -0.0305
-0.0250 0.1073 -0.1051
0.0190 -0.1064 0.0992
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.5930 -0.0005 0.0184
-0.0005 0.3040 -0.1874
0.0184 -0.1874 0.2890
Total spin-spin coupling tensor J (Hz):
0.4151 0.0750 -0.0627
0.0260 1.1616 -0.3645
-0.0155 -0.3657 1.1356
Diagonalized JT*J matrix:
J[9,12](DSO) -1.343 -1.838 -0.228 iso= -1.137
J[9,12](PSO) 1.403 1.769 0.309 iso= 1.161
J[9,12](FC) 0.746 0.746 0.746 iso= 0.746
J[9,12](SD) 0.196 -0.003 0.209 iso= 0.134
J[9,12](SD/FC) -0.590 0.109 0.481 iso= 0.000
--------------- --------------- --------------- ---------------
J[9,12](Total) 0.412 0.783 1.517 iso= 0.904
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 11
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1379
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.2165 -1.7274 1.6729
-1.8274 -1.5213 -3.0645
1.7693 -3.0673 -1.8509
Paramagnetic contribution to J (Hz):
5.0834 1.4753 -1.4340
1.5819 1.3833 2.9421
-1.5367 2.9450 1.6909
Fermi-contact contribution to J (Hz):
12.1849 0.0000 0.0000
0.0000 12.1849 0.0000
0.0000 0.0000 12.1849
Spin-dipolar contribution to J (Hz):
-0.0246 0.0517 -0.0485
0.0350 -0.0340 0.0553
-0.0324 0.0549 -0.0275
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.6334 0.3614 -0.3201
0.3614 0.3027 0.1286
-0.3201 0.1286 0.3307
Total spin-spin coupling tensor J (Hz):
11.3939 0.1611 -0.1297
0.1509 12.3157 0.0615
-0.1200 0.0612 12.3281
Diagonalized JT*J matrix:
J[10,11](DSO) -3.885 0.052 -4.756 iso= -2.863
J[10,11](PSO) 3.900 -0.226 4.484 iso= 2.719
J[10,11](FC) 12.185 12.185 12.185 iso= 12.185
J[10,11](SD) -0.052 -0.058 0.024 iso= -0.029
J[10,11](SD/FC) -0.797 0.351 0.446 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,11](Total) 11.350 12.304 12.384 iso= 12.013
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4717
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.2576 -2.1186 1.9978
2.2309 0.6527 0.9484
-2.1854 1.0590 0.7349
Paramagnetic contribution to J (Hz):
-2.4533 2.1571 -2.0648
-2.2493 -1.1028 -0.8795
2.1730 -0.9915 -1.1784
Fermi-contact contribution to J (Hz):
-0.6216 0.0000 0.0000
0.0000 -0.6216 0.0000
0.0000 0.0000 -0.6216
Spin-dipolar contribution to J (Hz):
0.0538 0.0959 -0.0937
-0.0960 0.0160 -0.0266
0.0906 -0.0314 0.0138
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.7456 0.0239 -0.0448
0.0239 -0.3828 0.2351
-0.0448 0.2351 -0.3628
Total spin-spin coupling tensor J (Hz):
0.9821 0.1582 -0.2055
-0.0905 -1.4386 0.2774
0.0334 0.2713 -1.4141
Diagonalized JT*J matrix:
J[10,12](DSO) 3.088 1.698 -0.140 iso= 1.548
J[10,12](PSO) -2.344 -2.077 -0.313 iso= -1.578
J[10,12](FC) -0.622 -0.622 -0.622 iso= -0.622
J[10,12](SD) 0.053 -0.014 0.045 iso= 0.028
J[10,12](SD/FC) 0.678 -0.138 -0.540 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,12](Total) 0.853 -1.152 -1.571 iso= -0.624
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7259
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.0977 -1.1731 1.1127
-1.2074 -0.9727 -0.6791
1.1457 -0.6800 -1.0857
Paramagnetic contribution to J (Hz):
1.1526 1.1149 -1.0597
1.1489 0.9542 0.6352
-1.0925 0.6362 1.0609
Fermi-contact contribution to J (Hz):
0.1840 0.0000 0.0000
0.0000 0.1840 0.0000
0.0000 0.0000 0.1840
Spin-dipolar contribution to J (Hz):
0.0257 0.0020 -0.0021
-0.0026 0.0156 0.0021
0.0023 0.0019 0.0158
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2270 -0.0115 0.0199
-0.0115 0.1136 0.0075
0.0199 0.0075 0.1134
Total spin-spin coupling tensor J (Hz):
0.0375 -0.0677 0.0707
-0.0725 0.2947 -0.0342
0.0754 -0.0343 0.2884
Diagonalized JT*J matrix:
J[10,13](DSO) -1.993 -1.711 0.547 iso= -1.052
J[10,13](PSO) 1.998 1.645 -0.475 iso= 1.056
J[10,13](FC) 0.184 0.184 0.184 iso= 0.184
J[10,13](SD) 0.024 0.018 0.015 iso= 0.019
J[10,13](SD/FC) -0.208 0.121 0.087 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,13](Total) 0.006 0.257 0.358 iso= 0.207
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9615
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.6446 -0.7916 0.7433
0.8235 -0.2985 0.2050
-0.8100 0.2460 -0.2796
Paramagnetic contribution to J (Hz):
-0.5314 0.7924 -0.7481
-0.8269 0.2553 -0.2079
0.8092 -0.2491 0.2362
Fermi-contact contribution to J (Hz):
-0.1432 0.0000 0.0000
0.0000 -0.1432 0.0000
0.0000 0.0000 -0.1432
Spin-dipolar contribution to J (Hz):
-0.0324 -0.0047 0.0055
0.0043 0.0027 0.0028
-0.0032 0.0031 0.0029
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1103 -0.0001 -0.0036
-0.0001 -0.0559 0.0199
-0.0036 0.0199 -0.0543
Total spin-spin coupling tensor J (Hz):
0.0479 -0.0040 -0.0029
0.0009 -0.2396 0.0198
-0.0076 0.0200 -0.2380
Diagonalized JT*J matrix:
J[10,14](DSO) 0.646 -0.064 -0.516 iso= 0.022
J[10,14](PSO) -0.533 0.017 0.475 iso= -0.013
J[10,14](FC) -0.143 -0.143 -0.143 iso= -0.143
J[10,14](SD) -0.032 0.006 -0.000 iso= -0.009
J[10,14](SD/FC) 0.110 -0.035 -0.075 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,14](Total) 0.048 -0.219 -0.259 iso= -0.143
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1079
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.6690 1.5601 -1.4813
1.5953 -1.5055 -3.3158
-1.5152 -3.3149 -1.6841
Paramagnetic contribution to J (Hz):
5.4641 -1.2392 1.1705
-1.2739 1.1217 3.3990
1.2039 3.3982 1.3231
Fermi-contact contribution to J (Hz):
15.3852 0.0000 0.0000
0.0000 15.3852 0.0000
0.0000 0.0000 15.3852
Spin-dipolar contribution to J (Hz):
0.3172 -0.0290 0.0191
-0.0399 0.0718 -0.0945
0.0297 -0.0948 0.0630
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-1.0876 -0.4155 0.4380
-0.4155 0.5587 -0.1064
0.4380 -0.1064 0.5291
Total spin-spin coupling tensor J (Hz):
14.4099 -0.1236 0.1463
-0.1340 15.6319 -0.1176
0.1564 -0.1179 15.6163
Diagonalized JT*J matrix:
J[11,12](DSO) -4.896 -4.911 0.948 iso= -2.953
J[11,12](PSO) 4.813 4.622 -1.526 iso= 2.636
J[11,12](FC) 15.385 15.385 15.385 iso= 15.385
J[11,12](SD) 0.302 -0.027 0.177 iso= 0.151
J[11,12](SD/FC) -1.224 0.437 0.787 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,12](Total) 14.381 15.506 15.771 iso= 15.219
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4893
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.2305 2.2019 -2.1558
-2.1387 0.6956 1.0539
2.0191 0.9438 0.7759
Paramagnetic contribution to J (Hz):
-2.4352 -2.2233 2.1467
2.1864 -1.1405 -0.9878
-2.0947 -0.8759 -1.2142
Fermi-contact contribution to J (Hz):
-0.7312 0.0000 0.0000
0.0000 -0.7312 0.0000
0.0000 0.0000 -0.7312
Spin-dipolar contribution to J (Hz):
0.0312 -0.0974 0.0927
0.0997 0.0030 -0.0145
-0.0967 -0.0096 0.0021
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.7656 0.0303 -0.0508
0.0303 -0.3943 0.2689
-0.0508 0.2689 -0.3713
Total spin-spin coupling tensor J (Hz):
0.8609 -0.0886 0.0328
0.1777 -1.5675 0.3206
-0.2231 0.3273 -1.5387
Diagonalized JT*J matrix:
J[11,13](DSO) 3.108 1.735 -0.140 iso= 1.567
J[11,13](PSO) -2.353 -2.110 -0.327 iso= -1.597
J[11,13](FC) -0.731 -0.731 -0.731 iso= -0.731
J[11,13](SD) 0.031 -0.009 0.014 iso= 0.012
J[11,13](SD/FC) 0.727 -0.114 -0.614 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,13](Total) 0.782 -1.229 -1.798 iso= -0.748
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6768
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.2860 1.1777 -1.1443
1.1777 -0.9604 -0.7813
-1.1443 -0.7813 -0.9612
Paramagnetic contribution to J (Hz):
1.3503 -1.1279 1.0931
-1.1279 0.9652 0.7103
1.0931 0.7103 0.9631
Fermi-contact contribution to J (Hz):
0.7106 0.0000 0.0000
0.0000 0.7106 0.0000
0.0000 0.0000 0.7106
Spin-dipolar contribution to J (Hz):
0.1718 0.0001 -0.0044
0.0000 0.1053 -0.1020
-0.0044 -0.1020 0.0976
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.5428 -0.0136 0.0291
-0.0136 0.2792 -0.1865
0.0291 -0.1865 0.2636
Total spin-spin coupling tensor J (Hz):
0.4038 0.0362 -0.0265
0.0362 1.0999 -0.3595
-0.0265 -0.3595 1.0737
Diagonalized JT*J matrix:
J[11,14](DSO) -1.423 -1.742 -0.043 iso= -1.069
J[11,14](PSO) 1.482 1.674 0.123 iso= 1.093
J[11,14](FC) 0.711 0.711 0.711 iso= 0.711
J[11,14](SD) 0.172 -0.001 0.204 iso= 0.125
J[11,14](SD/FC) -0.539 0.085 0.454 iso= -0.000
--------------- --------------- --------------- ---------------
J[11,14](Total) 0.402 0.727 1.448 iso= 0.859
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9604
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.6450 0.8237 -0.8102
-0.7920 -0.2979 0.2462
0.7436 0.2051 -0.2790
Paramagnetic contribution to J (Hz):
-0.5317 -0.8271 0.8094
0.7927 0.2546 -0.2492
-0.7485 -0.2081 0.2356
Fermi-contact contribution to J (Hz):
-0.1430 0.0000 0.0000
0.0000 -0.1430 0.0000
0.0000 0.0000 -0.1430
Spin-dipolar contribution to J (Hz):
-0.0323 0.0042 -0.0031
-0.0047 0.0028 0.0030
0.0054 0.0028 0.0030
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1101 -0.0004 -0.0033
-0.0004 -0.0558 0.0198
-0.0033 0.0198 -0.0542
Total spin-spin coupling tensor J (Hz):
0.0481 0.0005 -0.0072
-0.0043 -0.2393 0.0198
-0.0027 0.0197 -0.2377
Diagonalized JT*J matrix:
J[11,15](DSO) 0.645 -0.063 -0.514 iso= 0.023
J[11,15](PSO) -0.531 0.016 0.473 iso= -0.014
J[11,15](FC) -0.143 -0.143 -0.143 iso= -0.143
J[11,15](SD) -0.032 0.006 -0.000 iso= -0.009
J[11,15](SD/FC) 0.110 -0.035 -0.075 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,15](Total) 0.048 -0.219 -0.258 iso= -0.143
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1371
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.2167 -1.8103 1.7554
-1.8106 -1.4164 -3.0698
1.7557 -3.0698 -1.7478
Paramagnetic contribution to J (Hz):
5.0847 1.5568 -1.5152
1.5571 1.2555 2.9662
-1.5155 2.9663 1.5660
Fermi-contact contribution to J (Hz):
12.4263 0.0000 0.0000
0.0000 12.4263 0.0000
0.0000 0.0000 12.4263
Spin-dipolar contribution to J (Hz):
-0.0089 0.0438 -0.0414
0.0438 -0.0306 0.0474
-0.0414 0.0474 -0.0247
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.6567 0.3523 -0.3108
0.3523 0.3151 0.1139
-0.3108 0.1139 0.3416
Total spin-spin coupling tensor J (Hz):
11.6287 0.1426 -0.1120
0.1425 12.5499 0.0578
-0.1119 0.0578 12.5615
Diagonalized JT*J matrix:
J[12,13](DSO) -3.994 0.269 -4.656 iso= -2.794
J[12,13](PSO) 3.998 -0.472 4.381 iso= 2.635
J[12,13](FC) 12.426 12.426 12.426 iso= 12.426
J[12,13](SD) -0.035 -0.050 0.020 iso= -0.021
J[12,13](SD/FC) -0.804 0.361 0.443 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,13](Total) 11.592 12.534 12.614 iso= 12.247
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4898
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.2295 -2.1386 2.0190
2.2013 0.6945 0.9436
-2.1553 1.0537 0.7748
Paramagnetic contribution to J (Hz):
-2.4346 2.1863 -2.0946
-2.2228 -1.1392 -0.8757
2.1462 -0.9876 -1.2129
Fermi-contact contribution to J (Hz):
-0.7311 0.0000 0.0000
0.0000 -0.7311 0.0000
0.0000 0.0000 -0.7311
Spin-dipolar contribution to J (Hz):
0.0311 0.0997 -0.0967
-0.0975 0.0029 -0.0096
0.0927 -0.0144 0.0021
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.7650 0.0298 -0.0503
0.0298 -0.3940 0.2688
-0.0503 0.2688 -0.3710
Total spin-spin coupling tensor J (Hz):
0.8599 0.1772 -0.2225
-0.0891 -1.5668 0.3271
0.0334 0.3205 -1.5380
Diagonalized JT*J matrix:
J[12,14](DSO) 3.144 1.734 -0.179 iso= 1.566
J[12,14](PSO) -2.384 -2.108 -0.294 iso= -1.596
J[12,14](FC) -0.731 -0.731 -0.731 iso= -0.731
J[12,14](SD) 0.030 -0.009 0.015 iso= 0.012
J[12,14](SD/FC) 0.723 -0.114 -0.609 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,14](Total) 0.781 -1.229 -1.797 iso= -0.748
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7258
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.0984 -1.2072 1.1456
-1.1732 -0.9724 -0.6803
1.1128 -0.6794 -1.0854
Paramagnetic contribution to J (Hz):
1.1532 1.1487 -1.0924
1.1150 0.9539 0.6365
-1.0599 0.6356 1.0607
Fermi-contact contribution to J (Hz):
0.1838 0.0000 0.0000
0.0000 0.1838 0.0000
0.0000 0.0000 0.1838
Spin-dipolar contribution to J (Hz):
0.0256 -0.0026 0.0023
0.0020 0.0156 0.0020
-0.0021 0.0021 0.0157
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2269 -0.0114 0.0198
-0.0114 0.1135 0.0076
0.0198 0.0076 0.1133
Total spin-spin coupling tensor J (Hz):
0.0373 -0.0725 0.0753
-0.0676 0.2943 -0.0342
0.0706 -0.0341 0.2880
Diagonalized JT*J matrix:
J[12,15](DSO) -1.951 -1.711 0.506 iso= -1.052
J[12,15](PSO) 1.959 1.645 -0.436 iso= 1.056
J[12,15](FC) 0.184 0.184 0.184 iso= 0.184
J[12,15](SD) 0.024 0.018 0.015 iso= 0.019
J[12,15](SD/FC) -0.211 0.121 0.090 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,15](Total) 0.005 0.257 0.357 iso= 0.207
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1079
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.6684 1.5958 -1.5157
1.5612 -1.5059 -3.3146
-1.4824 -3.3154 -1.6844
Paramagnetic contribution to J (Hz):
5.4636 -1.2745 1.2045
-1.2402 1.1219 3.3979
1.1715 3.3988 1.3233
Fermi-contact contribution to J (Hz):
15.3835 0.0000 0.0000
0.0000 15.3835 0.0000
0.0000 0.0000 15.3835
Spin-dipolar contribution to J (Hz):
0.3170 -0.0398 0.0296
-0.0290 0.0717 -0.0947
0.0191 -0.0944 0.0629
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-1.0875 -0.4151 0.4376
-0.4151 0.5586 -0.1062
0.4376 -0.1062 0.5290
Total spin-spin coupling tensor J (Hz):
14.4083 -0.1337 0.1560
-0.1231 15.6299 -0.1175
0.1458 -0.1173 15.6143
Diagonalized JT*J matrix:
J[13,14](DSO) -4.900 -4.911 0.952 iso= -2.953
J[13,14](PSO) 4.817 4.622 -1.530 iso= 2.636
J[13,14](FC) 15.384 15.384 15.384 iso= 15.384
J[13,14](SD) 0.302 -0.028 0.177 iso= 0.151
J[13,14](SD/FC) -1.223 0.438 0.786 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,14](Total) 14.379 15.505 15.768 iso= 15.217
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4711
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.2592 2.2308 -2.1853
-2.1197 0.6542 1.0594
1.9988 0.9488 0.7364
Paramagnetic contribution to J (Hz):
-2.4543 -2.2494 2.1731
2.1578 -1.1047 -0.9918
-2.0656 -0.8798 -1.1803
Fermi-contact contribution to J (Hz):
-0.6217 0.0000 0.0000
0.0000 -0.6217 0.0000
0.0000 0.0000 -0.6217
Spin-dipolar contribution to J (Hz):
0.0538 -0.0960 0.0906
0.0960 0.0160 -0.0314
-0.0938 -0.0266 0.0138
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.7466 0.0238 -0.0447
0.0238 -0.3834 0.2353
-0.0447 0.2353 -0.3633
Total spin-spin coupling tensor J (Hz):
0.9837 -0.0909 0.0338
0.1579 -1.4396 0.2716
-0.2053 0.2777 -1.4151
Diagonalized JT*J matrix:
J[13,15](DSO) 3.084 1.700 -0.133 iso= 1.550
J[13,15](PSO) -2.346 -2.079 -0.315 iso= -1.580
J[13,15](FC) -0.622 -0.622 -0.622 iso= -0.622
J[13,15](SD) 0.054 -0.014 0.044 iso= 0.028
J[13,15](SD/FC) 0.684 -0.138 -0.546 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,15](Total) 0.854 -1.153 -1.572 iso= -0.624
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6990
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.2165 1.2208 -1.1899
1.0641 -1.0968 -0.7400
-1.0391 -0.7439 -1.0963
Paramagnetic contribution to J (Hz):
1.2824 -1.1693 1.1370
-1.0151 1.1013 0.6682
0.9886 0.6720 1.0979
Fermi-contact contribution to J (Hz):
0.7457 0.0000 0.0000
0.0000 0.7457 0.0000
0.0000 0.0000 0.7457
Spin-dipolar contribution to J (Hz):
0.1965 -0.0249 0.0189
0.0264 0.1073 -0.1064
-0.0304 -0.1051 0.0992
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.5930 -0.0003 0.0182
-0.0003 0.3040 -0.1874
0.0182 -0.1874 0.2890
Total spin-spin coupling tensor J (Hz):
0.4151 0.0263 -0.0158
0.0752 1.1616 -0.3657
-0.0629 -0.3645 1.1356
Diagonalized JT*J matrix:
J[13,16](DSO) -1.451 -1.838 -0.120 iso= -1.137
J[13,16](PSO) 1.506 1.769 0.206 iso= 1.161
J[13,16](FC) 0.746 0.746 0.746 iso= 0.746
J[13,16](SD) 0.196 -0.003 0.210 iso= 0.134
J[13,16](SD/FC) -0.585 0.109 0.476 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,16](Total) 0.412 0.783 1.517 iso= 0.904
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7838
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.3346 1.2923 -1.2841
-0.2477 -1.3519 0.0683
0.1971 0.0293 -1.3206
Paramagnetic contribution to J (Hz):
-0.2049 -1.2676 1.2555
0.2738 1.3291 -0.1030
-0.2270 -0.0639 1.2965
Fermi-contact contribution to J (Hz):
0.7402 0.0000 0.0000
0.0000 0.7402 0.0000
0.0000 0.0000 0.7402
Spin-dipolar contribution to J (Hz):
-0.0730 0.1638 -0.1556
-0.1551 -0.0367 0.0471
0.1513 0.0390 -0.0331
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1593 -0.1867 0.1863
-0.1867 0.0836 0.0228
0.1863 0.0228 0.0758
Total spin-spin coupling tensor J (Hz):
0.6377 0.0019 0.0022
-0.3157 0.7643 0.0352
0.3077 0.0272 0.7588
Diagonalized JT*J matrix:
J[13,17](DSO) 0.135 -1.287 -1.185 iso= -0.779
J[13,17](PSO) -0.032 1.229 1.223 iso= 0.807
J[13,17](FC) 0.740 0.740 0.740 iso= 0.740
J[13,17](SD) -0.071 0.008 -0.080 iso= -0.048
J[13,17](SD/FC) -0.302 0.102 0.200 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,17](Total) 0.470 0.793 0.899 iso= 0.720
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1379
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.2184 -1.8253 1.7673
-1.7261 -1.5203 -3.0683
1.6717 -3.0655 -1.8500
Paramagnetic contribution to J (Hz):
5.0851 1.5799 -1.5348
1.4740 1.3825 2.9458
-1.4328 2.9429 1.6901
Fermi-contact contribution to J (Hz):
12.1847 0.0000 0.0000
0.0000 12.1847 0.0000
0.0000 0.0000 12.1847
Spin-dipolar contribution to J (Hz):
-0.0245 0.0350 -0.0324
0.0517 -0.0340 0.0550
-0.0485 0.0554 -0.0275
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.6330 0.3615 -0.3203
0.3615 0.3024 0.1288
-0.3203 0.1288 0.3305
Total spin-spin coupling tensor J (Hz):
11.3940 0.1512 -0.1202
0.1612 12.3153 0.0614
-0.1298 0.0617 12.3278
Diagonalized JT*J matrix:
J[14,15](DSO) -3.881 0.048 -4.756 iso= -2.863
J[14,15](PSO) 3.896 -0.222 4.484 iso= 2.719
J[14,15](FC) 12.185 12.185 12.185 iso= 12.185
J[14,15](SD) -0.052 -0.058 0.025 iso= -0.029
J[14,15](SD/FC) -0.798 0.352 0.446 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,15](Total) 11.350 12.303 12.384 iso= 12.012
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5399
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.0304 -2.1873 2.0593
2.0008 0.3045 0.8805
-1.9687 0.9864 0.3737
Paramagnetic contribution to J (Hz):
-2.2685 2.2365 -2.1351
-2.0397 -0.7341 -0.8148
1.9777 -0.9229 -0.7972
Fermi-contact contribution to J (Hz):
-0.8462 0.0000 0.0000
0.0000 -0.8462 0.0000
0.0000 0.0000 -0.8462
Spin-dipolar contribution to J (Hz):
-0.0043 0.1026 -0.0986
-0.0978 -0.0145 0.0083
0.0941 0.0033 -0.0139
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.7608 0.0258 -0.0453
0.0258 -0.3933 0.3069
-0.0453 0.3069 -0.3674
Total spin-spin coupling tensor J (Hz):
0.6722 0.1776 -0.2198
-0.1110 -1.6835 0.3809
0.0578 0.3737 -1.6511
Diagonalized JT*J matrix:
J[14,16](DSO) 3.007 1.273 -0.571 iso= 1.236
J[14,16](PSO) -2.267 -1.635 0.102 iso= -1.267
J[14,16](FC) -0.846 -0.846 -0.846 iso= -0.846
J[14,16](SD) -0.005 -0.008 -0.019 iso= -0.011
J[14,16](SD/FC) 0.732 -0.073 -0.658 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,16](Total) 0.621 -1.290 -1.993 iso= -0.887
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8205
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.2768 -2.2389 2.0921
-0.8374 -2.2644 -0.3939
0.7441 -0.3583 -2.3702
Paramagnetic contribution to J (Hz):
0.4002 2.1711 -2.0335
0.7785 2.1062 0.4174
-0.6939 0.3821 2.2108
Fermi-contact contribution to J (Hz):
-0.9241 0.0000 0.0000
0.0000 -0.9241 0.0000
0.0000 0.0000 -0.9241
Spin-dipolar contribution to J (Hz):
0.0156 -0.0868 0.0830
0.0972 0.0161 -0.0213
-0.0939 -0.0167 0.0149
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2340 0.2515 -0.2289
0.2515 0.1045 0.1616
-0.2289 0.1616 0.1295
Total spin-spin coupling tensor J (Hz):
-1.0191 0.0970 -0.0873
0.2897 -0.9616 0.1639
-0.2727 0.1687 -0.9392
Diagonalized JT*J matrix:
J[14,17](DSO) -2.696 -3.148 0.932 iso= -1.637
J[14,17](PSO) 2.561 3.044 -0.887 iso= 1.572
J[14,17](FC) -0.924 -0.924 -0.924 iso= -0.924
J[14,17](SD) -0.003 0.032 0.018 iso= 0.016
J[14,17](SD/FC) 0.279 0.194 -0.473 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,17](Total) -0.784 -0.802 -1.335 iso= -0.973
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1169
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.4028 1.8749 -1.7969
1.3223 -1.9139 -3.1562
-1.2655 -3.1703 -2.0802
Paramagnetic contribution to J (Hz):
5.2372 -1.4918 1.4251
-1.0123 1.4907 3.2668
0.9640 3.2790 1.6832
Fermi-contact contribution to J (Hz):
17.8035 0.0000 0.0000
0.0000 17.8035 0.0000
0.0000 0.0000 17.8035
Spin-dipolar contribution to J (Hz):
0.3941 -0.0766 0.0626
0.0002 0.0683 -0.1085
-0.0113 -0.1065 0.0584
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-1.1884 -0.3303 0.3587
-0.3303 0.6082 -0.1432
0.3587 -0.1432 0.5802
Total spin-spin coupling tensor J (Hz):
16.8435 -0.0238 0.0496
-0.0201 18.0568 -0.1410
0.0460 -0.1410 18.0451
Diagonalized JT*J matrix:
J[15,16](DSO) -5.234 -5.161 0.998 iso= -3.132
J[15,16](PSO) 5.103 4.861 -1.553 iso= 2.804
J[15,16](FC) 17.803 17.803 17.803 iso= 17.803
J[15,16](SD) 0.391 -0.044 0.175 iso= 0.174
J[15,16](SD/FC) -1.222 0.451 0.771 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,16](Total) 16.841 17.910 18.194 iso= 17.648
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4693
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.4879 4.8120 -4.7067
-0.2814 -1.7153 0.0831
0.1915 -0.0459 -1.5970
Paramagnetic contribution to J (Hz):
-1.1007 -4.3574 4.2475
1.1270 1.1709 -0.0419
-1.0266 0.0970 1.0897
Fermi-contact contribution to J (Hz):
10.5776 0.0000 0.0000
0.0000 10.5776 0.0000
0.0000 0.0000 10.5776
Spin-dipolar contribution to J (Hz):
0.1263 0.3387 -0.3326
-0.2359 -0.0287 -0.1009
0.2203 -0.1152 -0.0343
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1539 -0.2133 0.2130
-0.2133 0.0786 0.0887
0.2130 0.0887 0.0755
Total spin-spin coupling tensor J (Hz):
10.9372 0.5800 -0.5788
0.3964 10.0831 0.0290
-0.4017 0.0246 10.1115
Diagonalized JT*J matrix:
J[15,17](DSO) -3.649 -1.636 3.461 iso= -0.608
J[15,17](PSO) 2.523 1.157 -2.520 iso= 0.387
J[15,17](FC) 10.578 10.578 10.578 iso= 10.578
J[15,17](SD) 0.024 -0.140 0.179 iso= 0.021
J[15,17](SD/FC) 0.212 0.166 -0.377 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,17](Total) 9.687 10.124 11.320 iso= 10.377
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8802
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.8776 -8.1374 7.8023
-1.3983 -1.9427 -4.6431
1.3212 -4.4723 -2.5398
Paramagnetic contribution to J (Hz):
6.4194 6.8177 -6.5780
1.0529 2.3752 3.0567
-1.0338 2.9106 2.8082
Fermi-contact contribution to J (Hz):
2.4987 0.0000 0.0000
0.0000 2.4987 0.0000
0.0000 0.0000 2.4987
Spin-dipolar contribution to J (Hz):
0.8104 -0.7868 0.7328
0.9336 0.2817 -0.4395
-0.9223 -0.3959 0.2535
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-1.9983 -0.1172 0.2551
-0.1172 0.9033 2.6042
0.2551 2.6042 1.0956
Total spin-spin coupling tensor J (Hz):
1.8525 -2.2236 2.2123
0.4710 4.1161 0.5783
-0.3798 0.6466 4.1162
Diagonalized JT*J matrix:
J[16,17](DSO) -8.048 -6.807 4.495 iso= -3.453
J[16,17](PSO) 8.220 5.581 -2.198 iso= 3.868
J[16,17](FC) 2.499 2.499 2.499 iso= 2.499
J[16,17](SD) 0.850 -0.151 0.646 iso= 0.449
J[16,17](SD/FC) -2.084 3.607 -1.523 iso= 0.000
--------------- --------------- --------------- ---------------
J[16,17](Total) 1.438 4.729 3.918 iso= 3.362
-----------------------------------------------------------------------------
SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz)
-----------------------------------------------------------------------------
8 H 9 H 10 H 11 H 12 H 13 H
8 H 0.000 3.364 10.378 -0.972 0.720 0.000
9 H 3.364 0.000 17.641 -0.888 0.904 0.000
10 H 10.378 17.641 0.000 12.013 -0.624 0.207
11 H -0.972 -0.888 12.013 0.000 15.219 -0.748
12 H 0.720 0.904 -0.624 15.219 0.000 12.247
13 H 0.000 0.000 0.207 -0.748 12.247 0.000
14 H 0.000 0.000 -0.143 0.859 -0.748 15.217
15 H 0.000 0.000 0.000 -0.143 0.207 -0.624
16 H 0.000 0.000 0.000 0.000 0.000 0.904
17 H 0.000 0.000 0.000 0.000 0.000 0.720
14 H 15 H 16 H 17 H
8 H 0.000 0.000 0.000 0.000
9 H 0.000 0.000 0.000 0.000
10 H -0.143 0.000 0.000 0.000
11 H 0.859 -0.143 0.000 0.000
12 H -0.748 0.207 0.000 0.000
13 H 15.217 -0.624 0.904 0.720
14 H 0.000 12.012 -0.887 -0.973
15 H 12.012 0.000 17.648 10.377
16 H -0.887 17.648 0.000 3.362
17 H -0.973 10.377 3.362 0.000
NMR spin-spin coupling calculation done in 2.2 sec
Maximum memory used throughout the entire PROP-calculation: 129.1 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 ... 123.950 sec (= 2.066 min)
Startup calculation ... 6.870 sec (= 0.115 min) 5.5 %
SCF iterations ... 46.861 sec (= 0.781 min) 37.8 %
Property integrals ... 4.452 sec (= 0.074 min) 3.6 %
SCF Response ... 62.590 sec (= 1.043 min) 50.5 %
Property calculations ... 3.176 sec (= 0.053 min) 2.6 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 2 minutes 4 seconds 725 msec
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