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*****************
* O R C A *
*****************
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,###########'''' ''''###############################
,#####'' ,,,,##########,,,, '''####''' '####
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' ,,###'''' '''############,,,
,,##'' '''############,,,, ,,,,,,###''
,#'' '''#######################'''
' ''''####''''
,#######, #######, ,#######, ##
,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
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'#, ,#' ## ## '#, ,#' ,# #, #, # #
'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
Program Version 6.1.0 - RELEASE -
(GIT: $679e74b$)
($2025-06-10 18:02:51 +0200$)
With contributions from (in alphabetic order):
[Max-Planck-Institut fuer Kohlenforschung]
Daniel Aravena : Magnetic Suceptibility
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Dmytro Bykov : pre 5.0 version of the SCF Hessian
Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Pauline Colinet : FMM embedding
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Ingolf Harden : AUTO-CI MPn and infrastructure
Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
Axel Koslowski : Symmetry handling
Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
Spencer Leger : CASSCF response
Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
Dimitrios Pantazis : SARC Basis sets
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
Petra Pikulova : Analytic Raman intensities
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Shashank Vittal Rao : ES-AILFT, MagRelax
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
Bernardo de Souza : ESD, SOC TD-DFT
Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
Van Anh Tran : RI-MP2 g-tensors
Willem Van den Heuvel : Paramagnetic NMR
Zikuan Wang : NOTCH, Electric field optimization
Frank Wennmohs : Technical directorship and infrastructure
Hang Xu : AUTO-CI-Response properties
[FACCTs GmbH]
Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
[Other institutions]
V. Asgeirsson : NEB
Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
Martin Brehm : Molecular dynamics
Ronald Cardenas : ETS/NOCV
Martina Colucci : COVALED
Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
Marvin Friede : D4 for Fr, Ra, Ac-Lr
Lars Goerigk : TD-DFT with DH, B97 family of functionals
Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
Waldemar Hujo : DFT-NL
H. Jonsson : NEB
Holger Kruse : gCP
Marcel Mueller : wB97X-3c, vDZP basis set
Hagen Neugebauer : wr2SCAN, Native XTB
Gianluca Regni : ADLD/ADEX
Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Frank Weinhold : gennbo (NPA and NBO analysis)
Simon Mueller : openCOSMO-RS
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
Liviu Ungur et al : ANISO software
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 7.0.0
For citations please refer to: https://libxc.gitlab.io
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Shared memory : Shared parallel matrices
BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED
Core in use : SapphireRapids
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Thu Aug 27 11:23:14 2026
* Host name: algochem-pc1
* Process ID: 15413
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,1}
***********************************
***************************************
The coordinates will be read from file: orca_opt.xyz
***************************************
================================================================================
----- Orbital basis set information -----
Your calculation utilizes the basis: pcJ-3
F. Jensen, Theor. Chem. Acc. 126, 371 (2010).
----- AuxJ basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxC basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxJK basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxX basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
================================================================================
INPUT FILE
================================================================================
NAME = orca_sscc.inp
| 1> ! PBE pcJ-3 autoaux tightscf
| 2>
| 3> *xyzfile 0 1 orca_opt.xyz
| 4>
| 5> %PAL NPROCS 10 END
| 6>
| 7> %eprnmr
| 8> Nuclei = all H {ssall}
| 9> end
| 10>
| 11> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 2.831189 -0.220113 0.705959
C 1.494764 -0.307656 0.497770
C 0.743541 0.613147 -0.332614
C -0.602270 0.582178 -0.583690
C -1.560445 -0.378021 -0.072057
C -2.884566 -0.351423 -0.360288
H 3.430437 0.579731 0.239815
H 3.364391 -0.940147 1.344460
H 0.939839 -1.126666 0.986945
H 1.332463 1.418726 -0.805198
H -1.015894 1.364842 -1.243608
H -1.183558 -1.175687 0.591085
H -3.579516 -1.099691 0.049151
H -3.310374 0.424815 -1.017727
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.350172 -0.415953 1.334069
1 C 6.0000 0 12.011 2.824695 -0.581386 0.940649
2 C 6.0000 0 12.011 1.405089 1.158680 -0.628549
3 C 6.0000 0 12.011 -1.138125 1.100157 -1.103014
4 C 6.0000 0 12.011 -2.948814 -0.714356 -0.136168
5 C 6.0000 0 12.011 -5.451040 -0.664093 -0.680846
6 H 1.0000 0 1.008 6.482586 1.095533 0.453185
7 H 1.0000 0 1.008 6.357778 -1.776620 2.540661
8 H 1.0000 0 1.008 1.776038 -2.129090 1.865056
9 H 1.0000 0 1.008 2.517990 2.681004 -1.521604
10 H 1.0000 0 1.008 -1.919761 2.579178 -2.350079
11 H 1.0000 0 1.008 -2.236600 -2.221726 1.116989
12 H 1.0000 0 1.008 -6.764305 -2.078115 0.092882
13 H 1.0000 0 1.008 -6.255700 0.802784 -1.923225
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.355373829316 0.00000000 0.00000000
C 2 1 0 1.449741959107 123.90994935 0.00000000
C 3 2 1 1.369381424023 126.86367469 180.02629415
C 4 3 2 1.449775767805 126.85628006 0.00000000
C 5 4 3 1.355389606573 123.89144625 179.96781600
H 1 2 3 1.102786841858 121.17919587 0.00000000
H 1 2 3 1.100198555244 121.65062742 179.98876244
H 2 1 3 1.103635499769 118.40070957 180.00209996
H 3 2 1 1.104138707039 115.60584798 0.00000000
H 4 3 2 1.104146510657 117.49778401 179.99413666
H 5 4 3 1.103663069278 117.71224352 359.97386406
H 6 5 4 1.100227611472 121.64039318 180.01132696
H 6 5 4 1.102761952658 121.18572658 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.561285346492 0.00000000 0.00000000
C 2 1 0 2.739615267566 123.90994935 0.00000000
C 3 2 1 2.587755864282 126.86367469 180.02629415
C 4 3 2 2.739679156747 126.85628006 0.00000000
C 5 4 3 2.561315161186 123.89144625 179.96781600
H 1 2 3 2.083965115204 121.17919587 0.00000000
H 1 2 3 2.079073962347 121.65062742 179.98876244
H 2 1 3 2.085568846236 118.40070957 180.00209996
H 3 2 1 2.086519770165 115.60584798 0.00000000
H 4 3 2 2.086534516866 117.49778401 179.99413666
H 5 4 3 2.085620945059 117.71224352 359.97386406
H 6 5 4 2.079128870660 121.64039318 180.01132696
H 6 5 4 2.083918081431 121.18572658 0.00000000
---------------------
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 6H basis set group => 2
Atom 7H basis set group => 2
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
---------------------------------
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 6H basis set group => 2
Atom 7H basis set group => 2
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
---------------------------------
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 6H basis set group => 2
Atom 7H basis set group => 2
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
----------------------------------
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 6H basis set group => 2
Atom 7H basis set group => 2
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
---------------------------------
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 6H basis set group => 2
Atom 7H basis set group => 2
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
************************************************************
* 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 ... 14
Number of basis functions ... 854
Number of shells ... 270
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 ... 4334
# of shells in Aux-J ... 1002
Maximum angular momentum in Aux-J ... 5
Auxiliary J/K fitting basis ... AVAILABLE
# of basis functions in Aux-JK ... 4334
# of shells in Aux-JK ... 1002
Maximum angular momentum in Aux-JK ... 5
Auxiliary Correlation fitting basis ... AVAILABLE
# of basis functions in Aux-C ... 4334
# of shells in Aux-C ... 1002
Maximum angular momentum in Aux-C ... 5
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 270
=> 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 ... 36585
Shell pairs after pre-screening ... 26214
Total number of primitive shell pairs ... 68839
Primitive shell pairs kept ... 39677
la=0 lb=0: 3864 shell pairs
la=1 lb=0: 6181 shell pairs
la=1 lb=1: 2549 shell pairs
la=2 lb=0: 3824 shell pairs
la=2 lb=1: 3114 shell pairs
la=2 lb=2: 975 shell pairs
la=3 lb=0: 1840 shell pairs
la=3 lb=1: 1486 shell pairs
la=3 lb=2: 908 shell pairs
la=3 lb=3: 235 shell pairs
la=4 lb=0: 474 shell pairs
la=4 lb=1: 380 shell pairs
la=4 lb=2: 246 shell pairs
la=4 lb=3: 120 shell pairs
la=4 lb=4: 18 shell pairs
Checking whether 4 symmetric matrices of dimension 854 fit in memory
:Max Core in MB = 4096.00
MB in use = 39.54
MB left = 4056.46
MB needed = 11.14
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.5 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.5 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.5 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 195.059556273870 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 9.286e-06
Time for diagonalization ... 0.082 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.037 sec
Total time needed ... 0.122 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 ... 65567
Total number of batches ... 1030
Average number of points per batch ... 63
Average number of grid points per atom ... 4683
Grids setup in 0.2 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 2.2 seconds
Maximum memory used throughout the entire STARTUP-calculation: 76.3 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 4334
General Settings:
Integral files IntName .... orca_sscc
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 44
Basis Dimension Dim .... 854
Nuclear Repulsion ENuc .... 195.0595562739 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 ( 0.1 sec)
Making the grid ... done ( 0.1 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.1 sec)
promolecular density results
# of electrons = 43.996102247
EX = -32.930353832
EC = -1.399631811
EX+EC = -34.329985643
Transforming the Hamiltonian ... done ( 0.0 sec)
Diagonalizing the Hamiltonian ... done ( 0.1 sec)
Back transforming the eigenvectors ... done ( 0.0 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 0.4 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
Finished Guess after 0.9 sec
Maximum memory used throughout the entire GUESS-calculation: 65.1 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -233.0253784676758357 0.00e+00 7.71e-04 2.79e-02 1.41e-01 0.700 1.6
2 -233.0986280583935866 -7.32e-02 5.61e-04 1.72e-02 7.01e-02 0.700 1.7
***Turning on AO-DIIS***
3 -233.1266463531462421 -2.80e-02 2.39e-04 6.52e-03 2.37e-02 0.700 1.6
4 -233.1423363697834645 -1.57e-02 4.04e-04 1.16e-02 9.35e-03 0.000 1.5
5 -233.1769181834776248 -3.46e-02 9.05e-05 1.80e-03 6.30e-03 0.000 1.7
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -233.1772696277344892 -3.51e-04 3.32e-05 5.90e-04 1.50e-03 1.6
*** Restarting incremental Fock matrix formation ***
7 -233.1772981249725660 -2.85e-05 3.02e-05 5.17e-04 4.09e-04 1.5
8 -233.1772842607560676 1.39e-05 1.39e-05 3.92e-04 1.36e-03 1.3
9 -233.1773025852967578 -1.83e-05 8.22e-06 1.50e-04 1.17e-04 1.2
10 -233.1773019362794628 6.49e-07 3.68e-06 1.14e-04 1.35e-04 1.2
11 -233.1773029074362569 -9.71e-07 1.36e-06 2.17e-05 2.50e-05 1.2
12 -233.1773030460550729 -1.39e-07 6.80e-07 1.67e-05 2.98e-05 1.1
13 -233.1773029293037496 1.17e-07 5.94e-07 1.36e-05 2.49e-06 1.1
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 13 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -233.17730290602682 Eh -6345.07699 eV
Components:
Nuclear Repulsion : 195.05955627387007 Eh 5307.84037 eV
Electronic Energy : -428.23685917989690 Eh -11652.91736 eV
One Electron Energy: -698.58707111684259 Eh -19009.52063 eV
Two Electron Energy: 270.35021193694570 Eh 7356.60327 eV
Virial components:
Potential Energy : -464.99507861742649 Eh -12653.15936 eV
Kinetic Energy : 231.81777571139966 Eh 6308.08237 eV
Virial Ratio : 2.00586463738794
DFT components:
N(Alpha) : 22.000031574487 electrons
N(Beta) : 22.000031574487 electrons
N(Total) : 44.000063148973 electrons
E(X) : -33.676615489439 Eh
E(C) : -1.404449827322 Eh
E(XC) : -35.081065316762 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.1675e-07 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.3595e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 5.9393e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 1.5034e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.4881e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.1781e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.900977 -269.4193
1 2.0000 -9.900952 -269.4186
2 2.0000 -9.900084 -269.3950
3 2.0000 -9.899588 -269.3815
4 2.0000 -9.892239 -269.1815
5 2.0000 -9.892231 -269.1813
6 2.0000 -0.746712 -20.3191
7 2.0000 -0.706643 -19.2287
8 2.0000 -0.652554 -17.7569
9 2.0000 -0.560135 -15.2420
10 2.0000 -0.525366 -14.2959
11 2.0000 -0.475930 -12.9507
12 2.0000 -0.441658 -12.0181
13 2.0000 -0.413117 -11.2415
14 2.0000 -0.382099 -10.3974
15 2.0000 -0.358379 -9.7520
16 2.0000 -0.340187 -9.2569
17 2.0000 -0.330366 -8.9897
18 2.0000 -0.311777 -8.4839
19 2.0000 -0.296201 -8.0600
20 2.0000 -0.265024 -7.2117
21 2.0000 -0.198445 -5.4000
22 0.0000 -0.089398 -2.4326
23 0.0000 -0.029092 -0.7916
24 0.0000 -0.003466 -0.0943
25 0.0000 -0.000478 -0.0130
26 0.0000 0.007462 0.2031
27 0.0000 0.028178 0.7668
28 0.0000 0.031533 0.8580
29 0.0000 0.034817 0.9474
30 0.0000 0.053156 1.4465
31 0.0000 0.057570 1.5666
32 0.0000 0.065522 1.7829
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.215074
1 C : -0.079623
2 C : -0.069947
3 C : -0.068473
4 C : -0.080070
5 C : -0.215187
6 H : 0.094628
7 H : 0.105645
8 H : 0.082421
9 H : 0.081809
10 H : 0.081277
11 H : 0.082038
12 H : 0.105810
13 H : 0.094746
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.226275 s : 3.226275
pz : 0.979357 p : 2.921634
px : 0.948029
py : 0.994248
dz2 : 0.003846 d : 0.061386
dxz : 0.018654
dyz : 0.005492
dx2y2 : 0.008493
dxy : 0.024901
f0 : 0.000760 f : 0.005353
f+1 : 0.000559
f-1 : 0.000226
f+2 : 0.001018
f-2 : 0.000805
f+3 : 0.000748
f-3 : 0.001237
g0 : 0.000026 g : 0.000426
g+1 : 0.000044
g-1 : 0.000013
g+2 : 0.000031
g-2 : 0.000026
g+3 : 0.000101
g-3 : 0.000022
g+4 : 0.000087
g-4 : 0.000078
1 C s : 3.175991 s : 3.175991
pz : 0.934484 p : 2.783369
px : 0.901123
py : 0.947762
dz2 : 0.015108 d : 0.111756
dxz : 0.030177
dyz : 0.008357
dx2y2 : 0.022747
dxy : 0.035366
f0 : 0.000875 f : 0.008011
f+1 : 0.000894
f-1 : 0.000778
f+2 : 0.001748
f-2 : 0.000897
f+3 : 0.000996
f-3 : 0.001822
g0 : 0.000028 g : 0.000496
g+1 : 0.000054
g-1 : 0.000023
g+2 : 0.000035
g-2 : 0.000041
g+3 : 0.000105
g-3 : 0.000037
g+4 : 0.000086
g-4 : 0.000088
2 C s : 3.178047 s : 3.178047
pz : 0.932161 p : 2.776912
px : 0.898170
py : 0.946581
dz2 : 0.014639 d : 0.106631
dxz : 0.029631
dyz : 0.008544
dx2y2 : 0.018811
dxy : 0.035006
f0 : 0.000837 f : 0.007877
f+1 : 0.000957
f-1 : 0.000743
f+2 : 0.001646
f-2 : 0.000969
f+3 : 0.000998
f-3 : 0.001728
g0 : 0.000028 g : 0.000479
g+1 : 0.000049
g-1 : 0.000023
g+2 : 0.000036
g-2 : 0.000038
g+3 : 0.000101
g-3 : 0.000038
g+4 : 0.000085
g-4 : 0.000081
3 C s : 3.177161 s : 3.177161
pz : 0.950985 p : 2.776507
px : 0.882467
py : 0.943056
dz2 : 0.009682 d : 0.106455
dxz : 0.028735
dyz : 0.010519
dx2y2 : 0.023822
dxy : 0.033696
f0 : 0.000767 f : 0.007871
f+1 : 0.000959
f-1 : 0.000630
f+2 : 0.001361
f-2 : 0.001064
f+3 : 0.001232
f-3 : 0.001858
g0 : 0.000037 g : 0.000479
g+1 : 0.000044
g-1 : 0.000010
g+2 : 0.000037
g-2 : 0.000040
g+3 : 0.000094
g-3 : 0.000038
g+4 : 0.000088
g-4 : 0.000090
4 C s : 3.176600 s : 3.176600
pz : 0.943505 p : 2.783308
px : 0.893462
py : 0.946342
dz2 : 0.010074 d : 0.111651
dxz : 0.029290
dyz : 0.011014
dx2y2 : 0.027863
dxy : 0.033411
f0 : 0.000740 f : 0.008014
f+1 : 0.001013
f-1 : 0.000643
f+2 : 0.001425
f-2 : 0.001080
f+3 : 0.001208
f-3 : 0.001907
g0 : 0.000040 g : 0.000496
g+1 : 0.000044
g-1 : 0.000010
g+2 : 0.000042
g-2 : 0.000038
g+3 : 0.000096
g-3 : 0.000043
g+4 : 0.000087
g-4 : 0.000095
5 C s : 3.226144 s : 3.226144
pz : 0.971807 p : 2.921887
px : 0.954351
py : 0.995729
dz2 : 0.004244 d : 0.061378
dxz : 0.017344
dyz : 0.006269
dx2y2 : 0.009137
dxy : 0.024385
f0 : 0.000700 f : 0.005352
f+1 : 0.000634
f-1 : 0.000235
f+2 : 0.001033
f-2 : 0.000796
f+3 : 0.000708
f-3 : 0.001245
g0 : 0.000027 g : 0.000426
g+1 : 0.000043
g-1 : 0.000011
g+2 : 0.000039
g-2 : 0.000020
g+3 : 0.000097
g-3 : 0.000029
g+4 : 0.000087
g-4 : 0.000074
6 H s : 0.856805 s : 0.856805
pz : 0.016698 p : 0.044735
px : 0.011853
py : 0.016184
dz2 : 0.000626 d : 0.003803
dxz : 0.000591
dyz : 0.000731
dx2y2 : 0.001182
dxy : 0.000674
f0 : 0.000000 f : 0.000029
f+1 : 0.000004
f-1 : 0.000007
f+2 : 0.000005
f-2 : 0.000003
f+3 : 0.000004
f-3 : 0.000006
7 H s : 0.846041 s : 0.846041
pz : 0.017301 p : 0.044510
px : 0.012158
py : 0.015051
dz2 : 0.000955 d : 0.003775
dxz : 0.000614
dyz : 0.000616
dx2y2 : 0.000939
dxy : 0.000650
f0 : 0.000002 f : 0.000028
f+1 : 0.000005
f-1 : 0.000007
f+2 : 0.000006
f-2 : 0.000001
f+3 : 0.000003
f-3 : 0.000004
8 H s : 0.866664 s : 0.866664
pz : 0.015921 p : 0.046977
px : 0.015977
py : 0.015080
dz2 : 0.000722 d : 0.003909
dxz : 0.000557
dyz : 0.000732
dx2y2 : 0.001231
dxy : 0.000668
f0 : 0.000000 f : 0.000028
f+1 : 0.000004
f-1 : 0.000008
f+2 : 0.000004
f-2 : 0.000003
f+3 : 0.000003
f-3 : 0.000006
9 H s : 0.868774 s : 0.868774
pz : 0.016550 p : 0.045442
px : 0.013226
py : 0.015666
dz2 : 0.000707 d : 0.003945
dxz : 0.000605
dyz : 0.000735
dx2y2 : 0.001243
dxy : 0.000656
f0 : 0.000000 f : 0.000030
f+1 : 0.000004
f-1 : 0.000008
f+2 : 0.000005
f-2 : 0.000003
f+3 : 0.000004
f-3 : 0.000007
10 H s : 0.869219 s : 0.869219
pz : 0.017160 p : 0.045523
px : 0.012754
py : 0.015609
dz2 : 0.001072 d : 0.003952
dxz : 0.000622
dyz : 0.000590
dx2y2 : 0.000907
dxy : 0.000762
f0 : 0.000002 f : 0.000030
f+1 : 0.000004
f-1 : 0.000009
f+2 : 0.000005
f-2 : 0.000003
f+3 : 0.000003
f-3 : 0.000004
11 H s : 0.866977 s : 0.866977
pz : 0.016697 p : 0.047039
px : 0.015341
py : 0.015001
dz2 : 0.001039 d : 0.003918
dxz : 0.000610
dyz : 0.000585
dx2y2 : 0.000912
dxy : 0.000772
f0 : 0.000002 f : 0.000028
f+1 : 0.000003
f-1 : 0.000009
f+2 : 0.000005
f-2 : 0.000003
f+3 : 0.000003
f-3 : 0.000004
12 H s : 0.845870 s : 0.845870
pz : 0.016566 p : 0.044519
px : 0.012755
py : 0.015198
dz2 : 0.000524 d : 0.003774
dxz : 0.000668
dyz : 0.000685
dx2y2 : 0.001280
dxy : 0.000617
f0 : 0.000001 f : 0.000028
f+1 : 0.000004
f-1 : 0.000005
f+2 : 0.000004
f-2 : 0.000004
f+3 : 0.000006
f-3 : 0.000005
13 H s : 0.856726 s : 0.856726
pz : 0.017279 p : 0.044700
px : 0.011359
py : 0.016062
dz2 : 0.000998 d : 0.003799
dxz : 0.000606
dyz : 0.000621
dx2y2 : 0.000838
dxy : 0.000735
f0 : 0.000002 f : 0.000029
f+1 : 0.000004
f-1 : 0.000008
f+2 : 0.000005
f-2 : 0.000003
f+3 : 0.000002
f-3 : 0.000004
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : 0.266481
1 C : 0.047856
2 C : 0.076445
3 C : 0.076466
4 C : 0.047885
5 C : 0.266455
6 H : -0.108156
7 H : -0.111594
8 H : -0.089848
9 H : -0.081220
10 H : -0.081214
11 H : -0.089812
12 H : -0.111579
13 H : -0.108164
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.626970 s : 2.626970
pz : 0.844592 p : 2.738818
px : 0.997112
py : 0.897115
dz2 : 0.024013 d : 0.335410
dxz : 0.090151
dyz : 0.024421
dx2y2 : 0.066188
dxy : 0.130637
f0 : 0.003854 f : 0.030608
f+1 : 0.003230
f-1 : 0.001059
f+2 : 0.005389
f-2 : 0.002784
f+3 : 0.004883
f-3 : 0.009409
g0 : 0.000174 g : 0.001713
g+1 : 0.000264
g-1 : 0.000053
g+2 : 0.000136
g-2 : 0.000155
g+3 : 0.000291
g-3 : 0.000077
g+4 : 0.000204
g-4 : 0.000358
1 C s : 2.612561 s : 2.612561
pz : 0.844576 p : 2.749496
px : 1.011336
py : 0.893584
dz2 : 0.065210 d : 0.538566
dxz : 0.129978
dyz : 0.059752
dx2y2 : 0.118706
dxy : 0.164920
f0 : 0.005241 f : 0.049014
f+1 : 0.005279
f-1 : 0.003626
f+2 : 0.010052
f-2 : 0.004559
f+3 : 0.006883
f-3 : 0.013374
g0 : 0.000243 g : 0.002508
g+1 : 0.000316
g-1 : 0.000155
g+2 : 0.000211
g-2 : 0.000245
g+3 : 0.000411
g-3 : 0.000268
g+4 : 0.000240
g-4 : 0.000418
2 C s : 2.608182 s : 2.608182
pz : 0.844255 p : 2.738653
px : 1.003241
py : 0.891156
dz2 : 0.064349 d : 0.526471
dxz : 0.129264
dyz : 0.058366
dx2y2 : 0.115270
dxy : 0.159222
f0 : 0.004936 f : 0.047732
f+1 : 0.005498
f-1 : 0.003474
f+2 : 0.009419
f-2 : 0.004961
f+3 : 0.006737
f-3 : 0.012707
g0 : 0.000250 g : 0.002518
g+1 : 0.000306
g-1 : 0.000151
g+2 : 0.000226
g-2 : 0.000230
g+3 : 0.000400
g-3 : 0.000292
g+4 : 0.000250
g-4 : 0.000412
3 C s : 2.608190 s : 2.608190
pz : 0.841935 p : 2.738677
px : 1.005177
py : 0.891564
dz2 : 0.047368 d : 0.526419
dxz : 0.123589
dyz : 0.062974
dx2y2 : 0.134645
dxy : 0.157844
f0 : 0.004030 f : 0.047730
f+1 : 0.006677
f-1 : 0.002736
f+2 : 0.007345
f-2 : 0.005208
f+3 : 0.007849
f-3 : 0.013884
g0 : 0.000289 g : 0.002517
g+1 : 0.000326
g-1 : 0.000096
g+2 : 0.000132
g-2 : 0.000259
g+3 : 0.000365
g-3 : 0.000185
g+4 : 0.000320
g-4 : 0.000545
4 C s : 2.612577 s : 2.612577
pz : 0.844176 p : 2.749517
px : 1.011688
py : 0.893653
dz2 : 0.046910 d : 0.538503
dxz : 0.126725
dyz : 0.066705
dx2y2 : 0.137421
dxy : 0.160743
f0 : 0.003951 f : 0.049012
f+1 : 0.007181
f-1 : 0.002596
f+2 : 0.007448
f-2 : 0.005583
f+3 : 0.008054
f-3 : 0.014199
g0 : 0.000298 g : 0.002507
g+1 : 0.000304
g-1 : 0.000099
g+2 : 0.000148
g-2 : 0.000256
g+3 : 0.000366
g-3 : 0.000221
g+4 : 0.000300
g-4 : 0.000516
5 C s : 2.626975 s : 2.626975
pz : 0.843604 p : 2.738820
px : 0.997952
py : 0.897264
dz2 : 0.025345 d : 0.335428
dxz : 0.086718
dyz : 0.028410
dx2y2 : 0.067699
dxy : 0.127257
f0 : 0.003351 f : 0.030609
f+1 : 0.004010
f-1 : 0.000943
f+2 : 0.005020
f-2 : 0.003150
f+3 : 0.004808
f-3 : 0.009326
g0 : 0.000190 g : 0.001713
g+1 : 0.000243
g-1 : 0.000064
g+2 : 0.000155
g-2 : 0.000130
g+3 : 0.000263
g-3 : 0.000119
g+4 : 0.000213
g-4 : 0.000337
6 H s : 0.810827 s : 0.810827
pz : 0.074675 p : 0.237735
px : 0.069564
py : 0.093496
dz2 : 0.009256 d : 0.058006
dxz : 0.008178
dyz : 0.011269
dx2y2 : 0.016451
dxy : 0.012853
f0 : 0.000083 f : 0.001588
f+1 : 0.000163
f-1 : 0.000258
f+2 : 0.000226
f-2 : 0.000252
f+3 : 0.000245
f-3 : 0.000362
7 H s : 0.814173 s : 0.814173
pz : 0.084203 p : 0.237997
px : 0.066065
py : 0.087729
dz2 : 0.012558 d : 0.057825
dxz : 0.009866
dyz : 0.010876
dx2y2 : 0.013560
dxy : 0.010965
f0 : 0.000112 f : 0.001598
f+1 : 0.000199
f-1 : 0.000285
f+2 : 0.000332
f-2 : 0.000247
f+3 : 0.000174
f-3 : 0.000248
8 H s : 0.791627 s : 0.791627
pz : 0.070070 p : 0.237149
px : 0.076550
py : 0.090529
dz2 : 0.009585 d : 0.059454
dxz : 0.007902
dyz : 0.012387
dx2y2 : 0.016541
dxy : 0.013039
f0 : 0.000085 f : 0.001617
f+1 : 0.000144
f-1 : 0.000288
f+2 : 0.000257
f-2 : 0.000251
f+3 : 0.000227
f-3 : 0.000365
9 H s : 0.790087 s : 0.790087
pz : 0.070574 p : 0.229709
px : 0.069074
py : 0.090062
dz2 : 0.009340 d : 0.059789
dxz : 0.008293
dyz : 0.012176
dx2y2 : 0.017068
dxy : 0.012914
f0 : 0.000088 f : 0.001634
f+1 : 0.000158
f-1 : 0.000275
f+2 : 0.000244
f-2 : 0.000257
f+3 : 0.000243
f-3 : 0.000369
10 H s : 0.790088 s : 0.790088
pz : 0.082007 p : 0.229705
px : 0.059615
py : 0.088083
dz2 : 0.012970 d : 0.059787
dxz : 0.009474
dyz : 0.012560
dx2y2 : 0.012970
dxy : 0.011813
f0 : 0.000132 f : 0.001634
f+1 : 0.000133
f-1 : 0.000350
f+2 : 0.000330
f-2 : 0.000278
f+3 : 0.000164
f-3 : 0.000247
11 H s : 0.791626 s : 0.791626
pz : 0.081282 p : 0.237123
px : 0.067258
py : 0.088583
dz2 : 0.012815 d : 0.059447
dxz : 0.009356
dyz : 0.012643
dx2y2 : 0.012584
dxy : 0.012048
f0 : 0.000131 f : 0.001617
f+1 : 0.000117
f-1 : 0.000354
f+2 : 0.000323
f-2 : 0.000288
f+3 : 0.000164
f-3 : 0.000239
12 H s : 0.814168 s : 0.814168
pz : 0.073369 p : 0.237990
px : 0.075025
py : 0.089595
dz2 : 0.008140 d : 0.057823
dxz : 0.009285
dyz : 0.010180
dx2y2 : 0.017889
dxy : 0.012330
f0 : 0.000097 f : 0.001598
f+1 : 0.000189
f-1 : 0.000201
f+2 : 0.000188
f-2 : 0.000266
f+3 : 0.000308
f-3 : 0.000348
13 H s : 0.810835 s : 0.810835
pz : 0.084288 p : 0.237733
px : 0.061611
py : 0.091834
dz2 : 0.012889 d : 0.058008
dxz : 0.009514
dyz : 0.011543
dx2y2 : 0.012236
dxy : 0.011826
f0 : 0.000125 f : 0.001588
f+1 : 0.000146
f-1 : 0.000331
f+2 : 0.000312
f-2 : 0.000274
f+3 : 0.000163
f-3 : 0.000239
*****************************
* 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 6.2151 6.0000 -0.2151 3.9041 3.9041 0.0000
1 C 6.0796 6.0000 -0.0796 3.9623 3.9623 0.0000
2 C 6.0699 6.0000 -0.0699 3.9446 3.9446 0.0000
3 C 6.0685 6.0000 -0.0685 3.9438 3.9438 0.0000
4 C 6.0801 6.0000 -0.0801 3.9623 3.9623 0.0000
5 C 6.2152 6.0000 -0.2152 3.9036 3.9036 0.0000
6 H 0.9054 1.0000 0.0946 1.0389 1.0389 -0.0000
7 H 0.8944 1.0000 0.1056 1.0292 1.0292 -0.0000
8 H 0.9176 1.0000 0.0824 1.0441 1.0441 -0.0000
9 H 0.9182 1.0000 0.0818 1.0406 1.0406 0.0000
10 H 0.9187 1.0000 0.0813 1.0408 1.0408 0.0000
11 H 0.9180 1.0000 0.0820 1.0444 1.0444 0.0000
12 H 0.8942 1.0000 0.1058 1.0292 1.0292 -0.0000
13 H 0.9053 1.0000 0.0947 1.0389 1.0389 0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.7241 B( 0-C , 3-C ) : 0.1007 B( 0-C , 6-H ) : 0.9921
B( 0-C , 7-H ) : 0.9876 B( 1-C , 2-C ) : 1.1705 B( 1-C , 8-H ) : 0.9875
B( 2-C , 3-C ) : 1.5976 B( 2-C , 5-C ) : 0.1007 B( 2-C , 9-H ) : 0.9941
B( 3-C , 4-C ) : 1.1701 B( 3-C , 10-H ) : 0.9942 B( 4-C , 5-C ) : 1.7239
B( 4-C , 11-H ) : 0.9880 B( 5-C , 12-H ) : 0.9877 B( 5-C , 13-H ) : 0.9919
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 20 sec
Total time .... 20.287 sec
Sum of individual times .... 19.352 sec ( 95.4%)
SCF preparation .... 0.479 sec ( 2.4%)
Fock matrix formation .... 15.572 sec ( 76.8%)
Startup .... 0.057 sec ( 0.4% of F)
Split-RI-J .... 12.702 sec ( 81.6% of F)
XC integration .... 3.482 sec ( 22.4% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.540 sec ( 15.5% of XC)
Density eval. .... 0.939 sec ( 27.0% of XC)
XC-Functional eval. .... 0.029 sec ( 0.8% of XC)
XC-Potential eval. .... 1.537 sec ( 44.1% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.247 sec ( 1.2%)
Total Energy calculation .... 0.096 sec ( 0.5%)
Population analysis .... 0.185 sec ( 0.9%)
Orbital Transformation .... 0.385 sec ( 1.9%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 1.412 sec ( 7.0%)
SOSCF solution .... 0.976 sec ( 4.8%)
Finished LeanSCF after 20.3 sec
Maximum memory used throughout the entire LEANSCF-calculation: 83.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY INTEGRAL CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 14
Number of basis functions ... 854
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 ( 8 nuclei)
Contact density integrals ... NO ( 0 nuclei)
Nucleus-orbit integrals ... YES ( 8 nuclei)
Geometric perturbations ... NO ( 14 nuclei)
Choice of electric origin ... Center of mass
Position of electric origin ... ( 0.0058, -0.0307, -0.0376)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000)
Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec)
Calculating integrals ... Nucleus-Orbit integrals done ( 1.0 sec)
Calculating integrals ... SD/FC/EFG integrals done ( 0.9 sec)
Property integrals calculated in 2.0 sec
Maximum memory used throughout the entire PROPINT-calculation: 83.9 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -233.177302906027
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF RESPONSE CALCULATION
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 14
Number of basis functions ... 854
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 ... 0.005764 -0.030702 -0.037605
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Nuclear geometric perturbations ... NO ( 42 perturbations)
Nucleus-orbit perturbations ... YES ( 18 perturbations)
Spin-dipole/Fermi contact perturbations ... YES ( 42 perturbations)
Total number of real perturbations ... 0
Total number of imaginary perturbations ... 18
Total number of triplet perturbations ... 42
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 ... 854
Dimension of the CPSCF-problem ... 18304
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 18
Perturbation type ... IMAGINARY
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 3.2883e-17 ( 0.4 sec 18/ 18 done)
CP-SCF equations solved in 0.4 sec
Response densities calculated in 0.2 sec
*************************
* TRIPLET PERTURBATIONS *
*************************
-------------------
SHARK CP-SCF DRIVER
-------------------
Dimension of the orbital basis ... 854
Dimension of the CPSCF-problem ... 18304
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 42
Perturbation type ... TRIPLET
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 6.4866e-01 ( 4.8 sec 0/ 42 done)
ITERATION 1: ||err||_max = 1.0232e-01 ( 4.9 sec 0/ 42 done)
ITERATION 2: ||err||_max = 3.5473e-02 ( 5.0 sec 0/ 42 done)
ITERATION 3: ||err||_max = 6.9995e-03 ( 5.1 sec 0/ 42 done)
ITERATION 4: ||err||_max = 1.1793e-03 ( 4.7 sec 2/ 42 done)
ITERATION 5: ||err||_max = 1.9005e-04 ( 4.7 sec 38/ 42 done)
ITERATION 6: ||err||_max = 3.2486e-05 ( 0.6 sec 42/ 42 done)
CP-SCF equations solved in 29.7 sec
Response densities calculated in 0.0 sec
Maximum memory used throughout the entire SCFRESP-calculation: 539.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 14
Number of basis functions ... 854
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 ... 0.005764 -0.030702 -0.037605
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 ( 8 nuclei, 22 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 : -233.1773029060268243 Eh
Basis : AO
X Y Z
Electronic contribution: 0.042460415 0.387069237 -0.277461680
Nuclear contribution : -0.043731604 -0.397883966 0.285317723
-----------------------------------------
Total Dipole Moment : -0.001271189 -0.010814729 0.007856043
-----------------------------------------
Magnitude (a.u.) : 0.013427274
Magnitude (Debye) : 0.034129419
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.491887 0.051627 0.046723
Rotational constants in MHz : 14746.393272 1547.730166 1400.715953
Dipole components along the rotational axes:
x,y,z [a.u.] : 0.000053 -0.013427 0.000123
x,y,z [Debye]: 0.000136 -0.034128 0.000313
Dipole moment calculation done in 0.0 sec
-----------------------------------------------------------------------
NMR SPIN-SPIN COUPLING CONSTANTS
================================
Number of nuclear pairs to calculate something: 22
----
Number of nuclear pairs to calculate DSO terms: 22
Number of nuclear pairs to calculate PSO terms: 22
Number of nuclear pairs to calculate FC terms: 22
Number of nuclear pairs to calculate SD terms: 22
Number of nuclear pairs to calculate SD/FC terms: 22
-----------------------------------------------------------------------
Performing DSO num. integration ... done ( 0.1 sec)
Processing PSO nuclear pairs ... done ( 0.4 sec)
Processing SD/FC nuclear pairs ... done ( 0.9 sec)
-----------------------------------------------------------
NUCLEUS A = H 6 NUCLEUS B = H 7
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8801
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-9.4473 -3.4655 2.0078
3.9750 1.5692 -5.3403
-3.4659 -6.8584 -2.4540
Paramagnetic contribution to J (Hz):
9.3129 3.1261 -1.5351
-3.2513 -0.3222 3.6679
3.1564 4.9691 2.5537
Fermi-contact contribution to J (Hz):
2.9016 0.0000 0.0000
0.0000 2.9016 0.0000
0.0000 0.0000 2.9016
Spin-dipolar contribution to J (Hz):
0.8295 -0.8270 0.8086
1.0141 0.3378 -0.1532
-0.5461 -0.5275 0.1269
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-1.9998 -0.5058 -0.7703
-0.5058 0.2778 2.3429
-0.7703 2.3429 1.7219
Total spin-spin coupling tensor J (Hz):
1.5969 -1.6722 0.5110
1.2320 4.7643 0.5173
-1.6258 -0.0739 4.8501
Diagonalized JT*J matrix:
J[6,7](DSO) -8.367 4.827 -6.792 iso= -3.444
J[6,7](PSO) 8.460 -2.481 5.565 iso= 3.848
J[6,7](FC) 2.902 2.902 2.902 iso= 2.902
J[6,7](SD) 0.831 0.614 -0.150 iso= 0.431
J[6,7](SD/FC) -2.111 -1.491 3.603 iso= -0.000
--------------- --------------- --------------- ---------------
J[6,7](Total) 1.715 4.370 5.127 iso= 3.737
-----------------------------------------------------------
NUCLEUS A = H 6 NUCLEUS B = H 8
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1102
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.7736 3.1275 -1.6158
3.7753 -2.7921 -0.9500
-2.0919 -1.0818 -4.7611
Paramagnetic contribution to J (Hz):
1.9300 -3.0879 1.6796
-3.6350 2.1325 1.2438
2.0816 1.3552 4.2590
Fermi-contact contribution to J (Hz):
17.6572 0.0000 0.0000
0.0000 17.6572 0.0000
0.0000 0.0000 17.6572
Spin-dipolar contribution to J (Hz):
0.2996 -0.0140 0.0804
-0.1078 0.1550 -0.1695
0.1495 -0.1505 0.0957
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-1.0849 0.3674 -0.5842
0.3674 0.6826 -0.0941
-0.5842 -0.0941 0.4025
Total spin-spin coupling tensor J (Hz):
17.0283 0.3931 -0.4401
0.4000 17.8353 0.0302
-0.4449 0.0288 17.6533
Diagonalized JT*J matrix:
J[6,8](DSO) -5.215 -5.130 1.018 iso= -3.109
J[6,8](PSO) 5.089 4.831 -1.599 iso= 2.774
J[6,8](FC) 17.657 17.657 17.657 iso= 17.657
J[6,8](SD) 0.404 -0.045 0.191 iso= 0.183
J[6,8](SD/FC) -1.255 0.453 0.802 iso= 0.000
--------------- --------------- --------------- ---------------
J[6,8](Total) 16.681 17.765 18.070 iso= 17.506
-----------------------------------------------------------
NUCLEUS A = H 6 NUCLEUS B = H 9
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4895
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.0050 1.0305 -0.6209
-3.6892 0.5490 -0.1754
2.8510 0.7870 1.3358
Paramagnetic contribution to J (Hz):
-1.5677 -1.4604 1.1034
3.3504 -0.8804 0.0721
-2.4356 -0.9090 -1.5393
Fermi-contact contribution to J (Hz):
-0.7485 0.0000 0.0000
0.0000 -0.7485 0.0000
0.0000 0.0000 -0.7485
Spin-dipolar contribution to J (Hz):
0.0110 -0.1101 0.0857
0.1110 -0.0047 0.0170
-0.0770 -0.0282 -0.0066
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.4021 -0.4544 0.4388
-0.4544 -0.3334 0.0800
0.4388 0.0800 -0.0686
Total spin-spin coupling tensor J (Hz):
0.1019 -0.9944 1.0069
-0.6822 -1.4180 -0.0063
0.7772 -0.0701 -1.0272
Diagonalized JT*J matrix:
J[6,9](DSO) 2.990 1.333 -0.434 iso= 1.297
J[6,9](PSO) -2.227 -1.711 -0.049 iso= -1.329
J[6,9](FC) -0.748 -0.748 -0.748 iso= -0.748
J[6,9](SD) 0.012 -0.012 -0.000 iso= -0.000
J[6,9](SD/FC) 0.742 -0.099 -0.643 iso= 0.000
--------------- --------------- --------------- ---------------
J[6,9](Total) 0.769 -1.238 -1.874 iso= -0.781
-----------------------------------------------------------
NUCLEUS A = H 6 NUCLEUS B = H 10
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7526
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.3830 0.5090 -0.0412
-1.3153 -1.4656 -0.1104
1.3004 0.2613 -1.1786
Paramagnetic contribution to J (Hz):
-0.2632 -0.5101 0.0783
1.2886 1.4732 0.0565
-1.2444 -0.3100 1.1675
Fermi-contact contribution to J (Hz):
0.9339 0.0000 0.0000
0.0000 0.9339 0.0000
0.0000 0.0000 0.9339
Spin-dipolar contribution to J (Hz):
-0.0438 0.1942 -0.1535
-0.2016 -0.0337 -0.0097
0.1377 0.0709 -0.0154
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.3419 0.0211 -0.1020
0.0211 0.2131 -0.0920
-0.1020 -0.0920 0.1288
Total spin-spin coupling tensor J (Hz):
0.6679 0.2142 -0.2184
-0.2073 1.1208 -0.1556
0.0916 -0.0697 1.0361
Diagonalized JT*J matrix:
J[6,10](DSO) 0.330 -1.251 -1.340 iso= -0.754
J[6,10](PSO) -0.211 1.193 1.395 iso= 0.792
J[6,10](FC) 0.934 0.934 0.934 iso= 0.934
J[6,10](SD) -0.045 0.009 -0.057 iso= -0.031
J[6,10](SD/FC) -0.341 0.082 0.259 iso= -0.000
--------------- --------------- --------------- ---------------
J[6,10](Total) 0.667 0.966 1.191 iso= 0.942
-----------------------------------------------------------
NUCLEUS A = H 6 NUCLEUS B = H 11
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9491
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.1246 0.8793 -0.4036
1.2909 -0.9150 -0.0329
-0.7064 -0.1168 -1.3754
Paramagnetic contribution to J (Hz):
0.2058 -0.8221 0.3880
-1.2422 0.8978 0.0194
0.6971 0.1050 1.3330
Fermi-contact contribution to J (Hz):
-0.0912 0.0000 0.0000
0.0000 -0.0912 0.0000
0.0000 0.0000 -0.0912
Spin-dipolar contribution to J (Hz):
0.0049 -0.0190 0.0137
0.0475 0.0248 -0.0042
-0.0352 -0.0177 0.0120
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0703 0.0359 -0.0489
0.0359 0.0425 0.0074
-0.0489 0.0074 0.0279
Total spin-spin coupling tensor J (Hz):
-0.0754 0.0741 -0.0507
0.1321 -0.0411 -0.0104
-0.0934 -0.0221 -0.0936
Diagonalized JT*J matrix:
J[6,11](DSO) 0.122 -1.317 -1.220 iso= -0.805
J[6,11](PSO) -0.078 1.268 1.246 iso= 0.812
J[6,11](FC) -0.091 -0.091 -0.091 iso= -0.091
J[6,11](SD) 0.040 0.006 -0.004 iso= 0.014
J[6,11](SD/FC) 0.057 0.043 -0.099 iso= 0.000
--------------- --------------- --------------- ---------------
J[6,11](Total) 0.050 -0.091 -0.169 iso= -0.070
-----------------------------------------------------------
NUCLEUS A = H 7 NUCLEUS B = H 8
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4579
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.3698 -2.3059 2.6983
3.3548 -2.8044 1.6142
-1.4655 0.4591 -2.1773
Paramagnetic contribution to J (Hz):
-2.4569 2.6573 -2.6724
-3.4434 1.8933 -1.3158
1.8151 -0.0709 1.4822
Fermi-contact contribution to J (Hz):
10.6382 0.0000 0.0000
0.0000 10.6382 0.0000
0.0000 0.0000 10.6382
Spin-dipolar contribution to J (Hz):
0.1793 -0.2832 0.2763
0.3641 -0.0325 -0.0115
-0.2019 -0.1432 -0.0843
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.3678 -0.1219 -0.0161
-0.1219 0.1819 -0.0421
-0.0161 -0.0421 0.1860
Total spin-spin coupling tensor J (Hz):
11.3627 -0.0537 0.2860
0.1536 9.8765 0.2448
0.1315 0.2030 10.0447
Diagonalized JT*J matrix:
J[7,8](DSO) -3.545 -1.541 3.473 iso= -0.537
J[7,8](PSO) 2.388 1.060 -2.529 iso= 0.306
J[7,8](FC) 10.638 10.638 10.638 iso= 10.638
J[7,8](SD) 0.025 -0.149 0.186 iso= 0.021
J[7,8](SD/FC) 0.211 0.158 -0.369 iso= 0.000
--------------- --------------- --------------- ---------------
J[7,8](Total) 9.718 10.167 11.400 iso= 10.428
-----------------------------------------------------------
NUCLEUS A = H 7 NUCLEUS B = H 9
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7834
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.6743 -0.5719 0.4369
-2.1717 -0.9667 -1.7571
1.6137 -1.4308 -1.3714
Paramagnetic contribution to J (Hz):
2.6340 0.4442 -0.3233
2.0322 0.8776 1.6936
-1.4914 1.3697 1.3045
Fermi-contact contribution to J (Hz):
-0.8159 0.0000 0.0000
0.0000 -0.8159 0.0000
0.0000 0.0000 -0.8159
Spin-dipolar contribution to J (Hz):
0.0206 0.0856 -0.0580
-0.0696 0.0119 -0.0249
0.0559 0.0066 0.0036
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0900 0.1704 -0.1646
0.1704 -0.1051 0.3211
-0.1646 0.3211 0.0152
Total spin-spin coupling tensor J (Hz):
-0.7456 0.1283 -0.1089
-0.0386 -0.9982 0.2327
0.0136 0.2666 -0.8639
Diagonalized JT*J matrix:
J[7,9](DSO) -2.753 -2.957 0.697 iso= -1.671
J[7,9](PSO) 2.616 2.887 -0.687 iso= 1.605
J[7,9](FC) -0.816 -0.816 -0.816 iso= -0.816
J[7,9](SD) -0.003 0.022 0.016 iso= 0.012
J[7,9](SD/FC) 0.285 0.124 -0.408 iso= 0.000
--------------- --------------- --------------- ---------------
J[7,9](Total) -0.671 -0.739 -1.197 iso= -0.869
-----------------------------------------------------------
NUCLEUS A = H 7 NUCLEUS B = H 11
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6159
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.6620 -0.7969 0.8143
1.0050 -0.7394 0.4132
-0.5113 0.0461 -0.5941
Paramagnetic contribution to J (Hz):
-0.5205 0.8130 -0.7857
-1.0112 0.6837 -0.4160
0.5564 -0.0443 0.5443
Fermi-contact contribution to J (Hz):
-0.1263 0.0000 0.0000
0.0000 -0.1263 0.0000
0.0000 0.0000 -0.1263
Spin-dipolar contribution to J (Hz):
-0.0522 -0.0172 0.0014
-0.0358 -0.0213 0.0108
0.0151 0.0145 -0.0046
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0685 0.0539 -0.0209
0.0539 -0.0298 0.0162
-0.0209 0.0162 -0.0387
Total spin-spin coupling tensor J (Hz):
0.0316 0.0529 0.0091
0.0119 -0.2330 0.0243
0.0394 0.0325 -0.2193
Diagonalized JT*J matrix:
J[7,11](DSO) 0.684 -0.456 -0.899 iso= -0.224
J[7,11](PSO) -0.535 0.398 0.845 iso= 0.236
J[7,11](FC) -0.126 -0.126 -0.126 iso= -0.126
J[7,11](SD) -0.049 0.003 -0.032 iso= -0.026
J[7,11](SD/FC) 0.062 -0.023 -0.039 iso= 0.000
--------------- --------------- --------------- ---------------
J[7,11](Total) 0.034 -0.203 -0.252 iso= -0.140
-----------------------------------------------------------
NUCLEUS A = H 8 NUCLEUS B = H 9
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1377
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.6213 1.4556 -1.2456
1.2400 -0.2259 -3.0826
-1.0872 -3.0397 -2.7476
Paramagnetic contribution to J (Hz):
5.2290 -1.5386 1.2810
-1.3286 0.2983 2.8156
1.1267 2.7736 2.6850
Fermi-contact contribution to J (Hz):
12.8666 0.0000 0.0000
0.0000 12.8666 0.0000
0.0000 0.0000 12.8666
Spin-dipolar contribution to J (Hz):
0.0091 0.0095 -0.0104
-0.0155 -0.0708 0.0675
0.0081 0.0727 -0.0265
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0546 0.3988 -0.3715
0.3988 -0.0813 0.4637
-0.3715 0.4637 0.0267
Total spin-spin coupling tensor J (Hz):
12.5379 0.3253 -0.3465
0.2947 12.7868 0.2642
-0.3239 0.2704 12.8043
Diagonalized JT*J matrix:
J[8,9](DSO) -3.780 -0.055 -4.760 iso= -2.865
J[8,9](PSO) 3.809 -0.090 4.494 iso= 2.737
J[8,9](FC) 12.867 12.867 12.867 iso= 12.867
J[8,9](SD) -0.054 -0.060 0.025 iso= -0.029
J[8,9](SD/FC) -0.765 0.323 0.442 iso= -0.000
--------------- --------------- --------------- ---------------
J[8,9](Total) 12.077 12.985 13.067 iso= 12.710
-----------------------------------------------------------
NUCLEUS A = H 8 NUCLEUS B = H 10
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8740
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.9958 -1.8452 1.3197
-1.0113 -0.8232 -1.6692
0.7069 -1.8395 -1.3168
Paramagnetic contribution to J (Hz):
2.9285 1.7571 -1.2442
0.8749 0.7492 1.6073
-0.5957 1.7874 1.2573
Fermi-contact contribution to J (Hz):
-1.0005 0.0000 0.0000
0.0000 -1.0005 0.0000
0.0000 0.0000 -1.0005
Spin-dipolar contribution to J (Hz):
-0.0194 -0.0302 0.0183
0.0461 0.0022 0.0077
-0.0377 -0.0079 -0.0019
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0017 0.1169 -0.1391
0.1169 -0.0459 0.2469
-0.1391 0.2469 0.0476
Total spin-spin coupling tensor J (Hz):
-1.0888 -0.0014 -0.0453
0.0266 -1.1182 0.1927
-0.0656 0.1869 -1.0144
Diagonalized JT*J matrix:
J[8,10](DSO) -2.813 -3.622 1.299 iso= -1.712
J[8,10](PSO) 2.693 3.489 -1.247 iso= 1.645
J[8,10](FC) -1.000 -1.000 -1.000 iso= -1.000
J[8,10](SD) -0.000 -0.013 -0.006 iso= -0.006
J[8,10](SD/FC) 0.257 0.062 -0.319 iso= -0.000
--------------- --------------- --------------- ---------------
J[8,10](Total) -0.864 -1.084 -1.274 iso= -1.074
-----------------------------------------------------------
NUCLEUS A = H 8 NUCLEUS B = H 11
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.1605
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.4807 -2.2338 1.5818
1.9507 2.5462 1.3019
-1.4946 0.4507 3.1416
Paramagnetic contribution to J (Hz):
-2.3953 2.2607 -1.2599
-1.9049 -3.1617 -1.2771
1.8026 -0.4299 -3.6889
Fermi-contact contribution to J (Hz):
-0.2623 0.0000 0.0000
0.0000 -0.2623 0.0000
0.0000 0.0000 -0.2623
Spin-dipolar contribution to J (Hz):
-0.0556 0.1130 -0.0957
-0.1393 -0.0927 0.0502
0.0883 0.1033 -0.0442
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
1.2265 0.0280 0.3439
0.0280 -0.6729 0.0933
0.3439 0.0933 -0.5535
Total spin-spin coupling tensor J (Hz):
1.9940 0.1679 0.5701
-0.0655 -1.6434 0.1683
0.7402 0.2175 -1.4072
Diagonalized JT*J matrix:
J[8,11](DSO) 3.777 2.096 3.295 iso= 3.056
J[8,11](PSO) -4.372 -2.510 -2.364 iso= -3.082
J[8,11](FC) -0.262 -0.262 -0.262 iso= -0.262
J[8,11](SD) 0.014 -0.139 -0.068 iso= -0.064
J[8,11](SD/FC) -0.555 -0.492 1.047 iso= 0.000
--------------- --------------- --------------- ---------------
J[8,11](Total) -1.398 -1.307 1.648 iso= -0.352
-----------------------------------------------------------
NUCLEUS A = H 8 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6157
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.6140 -1.0183 0.9661
0.7838 -0.7496 0.3751
-0.3596 0.0091 -0.5359
Paramagnetic contribution to J (Hz):
-0.4725 1.0341 -0.9372
-0.7905 0.6939 -0.3779
0.4049 -0.0073 0.4861
Fermi-contact contribution to J (Hz):
-0.1252 0.0000 0.0000
0.0000 -0.1252 0.0000
0.0000 0.0000 -0.1252
Spin-dipolar contribution to J (Hz):
-0.0420 0.0284 -0.0300
0.0098 -0.0192 0.0184
-0.0164 0.0222 -0.0164
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0453 -0.0522 0.0522
-0.0522 -0.0347 -0.0018
0.0522 -0.0018 -0.0106
Total spin-spin coupling tensor J (Hz):
0.0196 -0.0081 0.0511
-0.0491 -0.2348 0.0138
0.0811 0.0222 -0.2019
Diagonalized JT*J matrix:
J[8,12](DSO) 0.651 -0.456 -0.866 iso= -0.224
J[8,12](PSO) -0.515 0.398 0.824 iso= 0.236
J[8,12](FC) -0.125 -0.125 -0.125 iso= -0.125
J[8,12](SD) -0.061 0.003 -0.020 iso= -0.026
J[8,12](SD/FC) 0.086 -0.023 -0.063 iso= 0.000
--------------- --------------- --------------- ---------------
J[8,12](Total) 0.036 -0.202 -0.251 iso= -0.139
-----------------------------------------------------------
NUCLEUS A = H 8 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9487
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.5739 -1.1688 1.0105
-0.7572 -1.0090 -0.3807
0.7078 -0.4643 -0.8322
Paramagnetic contribution to J (Hz):
0.6345 1.1321 -0.9612
0.7119 0.9874 0.3512
-0.6522 0.4366 0.8147
Fermi-contact contribution to J (Hz):
-0.0887 0.0000 0.0000
0.0000 -0.0887 0.0000
0.0000 0.0000 -0.0887
Spin-dipolar contribution to J (Hz):
-0.0007 -0.0436 0.0308
0.0228 0.0237 -0.0084
-0.0181 -0.0218 0.0185
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0872 -0.0414 0.0042
-0.0414 0.0390 -0.0059
0.0042 -0.0059 0.0482
Total spin-spin coupling tensor J (Hz):
-0.1159 -0.1218 0.0843
-0.0638 -0.0476 -0.0439
0.0417 -0.0555 -0.0394
Diagonalized JT*J matrix:
J[8,13](DSO) 0.748 -1.317 -1.845 iso= -0.805
J[8,13](PSO) -0.645 1.268 1.814 iso= 0.812
J[8,13](FC) -0.089 -0.089 -0.089 iso= -0.089
J[8,13](SD) 0.028 0.006 0.007 iso= 0.014
J[8,13](SD/FC) 0.009 0.043 -0.052 iso= 0.000
--------------- --------------- --------------- ---------------
J[8,13](Total) 0.051 -0.089 -0.165 iso= -0.068
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 10
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3895
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.7661 2.9606 -1.2111
-3.0857 -2.5390 0.5178
3.2362 1.7486 -1.6086
Paramagnetic contribution to J (Hz):
-2.8390 -3.1344 1.6323
3.2443 1.6577 -0.2151
-3.0596 -1.5136 0.9580
Fermi-contact contribution to J (Hz):
11.4963 0.0000 0.0000
0.0000 11.4963 0.0000
0.0000 0.0000 11.4963
Spin-dipolar contribution to J (Hz):
0.2834 0.2913 -0.1271
-0.2299 0.0381 -0.1860
0.2591 -0.0802 -0.0406
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2118 -0.0029 -0.0579
-0.0029 0.1228 -0.0351
-0.0579 -0.0351 0.0892
Total spin-spin coupling tensor J (Hz):
12.4951 0.1145 0.2361
-0.0743 10.7759 0.0817
0.3778 0.1197 10.8942
Diagonalized JT*J matrix:
J[9,10](DSO) -3.354 -0.981 3.954 iso= -0.127
J[9,10](PSO) 2.280 0.467 -2.971 iso= -0.074
J[9,10](FC) 11.496 11.496 11.496 iso= 11.496
J[9,10](SD) 0.136 -0.152 0.296 iso= 0.094
J[9,10](SD/FC) 0.147 0.076 -0.223 iso= 0.000
--------------- --------------- --------------- ---------------
J[9,10](Total) 10.706 10.907 12.553 iso= 11.388
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 11
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8744
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.2664 1.4731 -0.9722
2.3072 -0.6714 -1.1057
-1.5855 -1.2753 -2.1977
Paramagnetic contribution to J (Hz):
2.2517 -1.3218 0.8824
-2.2041 0.6083 1.0845
1.5312 1.2639 2.0746
Fermi-contact contribution to J (Hz):
-1.0056 0.0000 0.0000
0.0000 -1.0056 0.0000
0.0000 0.0000 -1.0056
Spin-dipolar contribution to J (Hz):
-0.0229 -0.0468 0.0298
0.0297 0.0014 0.0049
-0.0264 -0.0106 0.0024
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0716 -0.1992 0.0794
-0.1992 -0.0605 0.1933
0.0794 0.1933 0.1321
Total spin-spin coupling tensor J (Hz):
-1.1147 -0.0947 0.0194
-0.0664 -1.1277 0.1770
-0.0013 0.1712 -0.9941
Diagonalized JT*J matrix:
J[9,11](DSO) -2.813 -3.605 1.282 iso= -1.712
J[9,11](PSO) 2.693 3.475 -1.233 iso= 1.645
J[9,11](FC) -1.006 -1.006 -1.006 iso= -1.006
J[9,11](SD) -0.000 -0.013 -0.006 iso= -0.006
J[9,11](SD/FC) 0.258 0.059 -0.317 iso= 0.000
--------------- --------------- --------------- ---------------
J[9,11](Total) -0.868 -1.089 -1.279 iso= -1.079
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7528
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.5683 1.3517 -0.6240
-0.4726 -1.4273 0.0331
0.7173 0.4038 -1.4029
Paramagnetic contribution to J (Hz):
-0.4373 -1.3018 0.6257
0.4968 1.4372 -0.0784
-0.6966 -0.4438 1.3782
Fermi-contact contribution to J (Hz):
0.9335 0.0000 0.0000
0.0000 0.9335 0.0000
0.0000 0.0000 0.9335
Spin-dipolar contribution to J (Hz):
-0.0448 0.1893 -0.1502
-0.2057 -0.0340 -0.0102
0.1404 0.0701 -0.0143
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.3490 -0.0122 -0.0788
-0.0122 0.2112 -0.0971
-0.0788 -0.0971 0.1378
Total spin-spin coupling tensor J (Hz):
0.6707 0.2270 -0.2272
-0.1936 1.1206 -0.1526
0.0823 -0.0671 1.0323
Diagonalized JT*J matrix:
J[9,13](DSO) 0.636 -1.252 -1.647 iso= -0.754
J[9,13](PSO) -0.499 1.193 1.684 iso= 0.793
J[9,13](FC) 0.934 0.934 0.934 iso= 0.934
J[9,13](SD) -0.046 0.009 -0.055 iso= -0.031
J[9,13](SD/FC) -0.357 0.082 0.275 iso= -0.000
--------------- --------------- --------------- ---------------
J[9,13](Total) 0.667 0.966 1.190 iso= 0.941
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 11
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1382
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-6.0058 -0.3004 -0.0322
-0.5152 -0.3073 -3.3811
0.1259 -3.3361 -2.2806
Paramagnetic contribution to J (Hz):
5.6671 0.4598 -0.0998
0.6691 0.3906 3.1553
-0.2539 3.1116 2.1537
Fermi-contact contribution to J (Hz):
12.8428 0.0000 0.0000
0.0000 12.8428 0.0000
0.0000 0.0000 12.8428
Spin-dipolar contribution to J (Hz):
0.0056 -0.0065 0.0009
-0.0316 -0.0708 0.0646
0.0193 0.0698 -0.0219
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1493 -0.5415 0.2789
-0.5415 -0.1235 0.3051
0.2789 0.3051 0.2727
Total spin-spin coupling tensor J (Hz):
12.3604 -0.3886 0.1478
-0.4191 12.7318 0.1439
0.1702 0.1504 12.9667
Diagonalized JT*J matrix:
J[10,11](DSO) -3.745 -0.088 -4.761 iso= -2.865
J[10,11](PSO) 3.777 -0.060 4.495 iso= 2.737
J[10,11](FC) 12.843 12.843 12.843 iso= 12.843
J[10,11](SD) -0.054 -0.058 0.026 iso= -0.029
J[10,11](SD/FC) -0.768 0.328 0.441 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,11](Total) 12.052 12.964 13.043 iso= 12.686
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7838
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.9773 2.5993 -1.7551
0.9998 -0.8218 -1.2179
-0.5782 -0.8931 -2.2132
Paramagnetic contribution to J (Hz):
1.9996 -2.4422 1.6718
-0.8544 0.7458 1.2028
0.5035 0.8804 2.0707
Fermi-contact contribution to J (Hz):
-0.8196 0.0000 0.0000
0.0000 -0.8196 0.0000
0.0000 0.0000 -0.8196
Spin-dipolar contribution to J (Hz):
0.0181 0.0739 -0.0502
-0.0817 0.0112 -0.0269
0.0644 0.0047 0.0068
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0053 -0.2694 0.1391
-0.2694 -0.1259 0.2470
0.1391 0.2470 0.1313
Total spin-spin coupling tensor J (Hz):
-0.7844 -0.0383 0.0056
-0.2057 -1.0102 0.2050
0.1288 0.2389 -0.8240
Diagonalized JT*J matrix:
J[10,12](DSO) -2.753 -3.220 0.961 iso= -1.671
J[10,12](PSO) 2.616 3.114 -0.914 iso= 1.605
J[10,12](FC) -0.820 -0.820 -0.820 iso= -0.820
J[10,12](SD) -0.003 0.024 0.015 iso= 0.012
J[10,12](SD/FC) 0.285 0.160 -0.445 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,12](Total) -0.674 -0.742 -1.202 iso= -0.873
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4898
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.5630 3.5734 -2.3796
-1.1460 0.6647 0.2582
1.0927 1.2162 0.6590
Paramagnetic contribution to J (Hz):
-1.9444 -3.1789 2.2915
1.6317 -0.9581 -0.2217
-1.2478 -1.1982 -1.0815
Fermi-contact contribution to J (Hz):
-0.7417 0.0000 0.0000
0.0000 -0.7417 0.0000
0.0000 0.0000 -0.7417
Spin-dipolar contribution to J (Hz):
0.0118 -0.1077 0.0842
0.1133 -0.0048 0.0176
-0.0785 -0.0272 -0.0071
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.5976 0.4348 -0.1785
0.4348 -0.2932 0.2308
-0.1785 0.2308 -0.3043
Total spin-spin coupling tensor J (Hz):
0.4863 0.7216 -0.1824
1.0337 -1.3332 0.2849
-0.4121 0.2216 -1.4755
Diagonalized JT*J matrix:
J[10,13](DSO) 3.133 1.332 -0.579 iso= 1.296
J[10,13](PSO) -2.364 -1.710 0.090 iso= -1.328
J[10,13](FC) -0.742 -0.742 -0.742 iso= -0.742
J[10,13](SD) 0.010 -0.011 0.002 iso= -0.000
J[10,13](SD/FC) 0.735 -0.099 -0.637 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,13](Total) 0.772 -1.230 -1.865 iso= -0.774
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4577
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.1280 -3.4198 3.4620
2.2423 -2.8546 1.4220
-0.7026 0.2734 -1.8833
Paramagnetic contribution to J (Hz):
-2.2797 3.4746 -3.2327
-2.6275 1.9297 -1.1736
1.2556 0.0642 1.2662
Fermi-contact contribution to J (Hz):
10.6357 0.0000 0.0000
0.0000 10.6357 0.0000
0.0000 0.0000 10.6357
Spin-dipolar contribution to J (Hz):
0.1697 -0.3246 0.3049
0.3242 -0.0339 -0.0186
-0.1745 -0.1506 -0.0743
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.3169 0.1047 -0.1771
0.1047 0.1934 -0.0039
-0.1771 -0.0039 0.1236
Total spin-spin coupling tensor J (Hz):
11.3368 -0.1651 0.3571
0.0437 9.8704 0.2259
0.2014 0.1832 10.0679
Diagonalized JT*J matrix:
J[11,12](DSO) -3.554 -1.540 3.484 iso= -0.537
J[11,12](PSO) 2.395 1.059 -2.537 iso= 0.305
J[11,12](FC) 10.636 10.636 10.636 iso= 10.636
J[11,12](SD) 0.025 -0.149 0.186 iso= 0.020
J[11,12](SD/FC) 0.215 0.158 -0.373 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,12](Total) 9.716 10.163 11.396 iso= 10.425
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1102
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.1565 -3.1718 2.7332
-2.5237 -3.0804 -2.0198
2.2569 -2.1516 -3.0899
Paramagnetic contribution to J (Hz):
3.2603 2.9707 -2.5035
2.4233 2.4097 2.2729
-2.1013 2.3842 2.6514
Fermi-contact contribution to J (Hz):
17.6441 0.0000 0.0000
0.0000 17.6441 0.0000
0.0000 0.0000 17.6441
Spin-dipolar contribution to J (Hz):
0.3406 0.1697 -0.0464
0.0755 0.1639 -0.1385
0.0229 -0.1194 0.0471
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-1.2499 -0.3961 -0.0575
-0.3961 0.6462 -0.2224
-0.0575 -0.2224 0.6038
Total spin-spin coupling tensor J (Hz):
16.8385 -0.4275 0.1258
-0.4210 17.7836 -0.1077
0.1210 -0.1092 17.8565
Diagonalized JT*J matrix:
J[11,13](DSO) -5.218 -5.130 1.021 iso= -3.109
J[11,13](PSO) 5.092 4.831 -1.601 iso= 2.774
J[11,13](FC) 17.644 17.644 17.644 iso= 17.644
J[11,13](SD) 0.405 -0.045 0.192 iso= 0.184
J[11,13](SD/FC) -1.252 0.453 0.799 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,13](Total) 16.671 17.753 18.055 iso= 17.493
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8801
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-9.1811 -2.2485 1.1694
5.1928 1.6239 -5.1379
-4.3047 -6.6478 -2.7757
Paramagnetic contribution to J (Hz):
9.0935 2.1201 -0.8438
-4.2577 -0.3676 3.5008
3.8480 4.7950 2.8191
Fermi-contact contribution to J (Hz):
2.8820 0.0000 0.0000
0.0000 2.8820 0.0000
0.0000 0.0000 2.8820
Spin-dipolar contribution to J (Hz):
0.8223 -0.8629 0.8312
0.9798 0.3346 -0.1590
-0.5244 -0.5319 0.1348
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-1.9929 -0.4789 -0.7771
-0.4789 0.2739 2.3530
-0.7771 2.3530 1.7186
Total spin-spin coupling tensor J (Hz):
1.6238 -1.4701 0.3797
1.4360 4.7469 0.5569
-1.7582 -0.0317 4.7788
Diagonalized JT*J matrix:
J[12,13](DSO) -8.489 4.942 -6.786 iso= -3.444
J[12,13](PSO) 8.559 -2.575 5.561 iso= 3.848
J[12,13](FC) 2.882 2.882 2.882 iso= 2.882
J[12,13](SD) 0.841 0.601 -0.150 iso= 0.431
J[12,13](SD/FC) -2.091 -1.512 3.603 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,13](Total) 1.702 4.338 5.110 iso= 3.717
-----------------------------------------------------------------------------
SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz)
-----------------------------------------------------------------------------
6 H 7 H 8 H 9 H 10 H 11 H
6 H 0.000 3.737 17.506 -0.781 0.942 -0.070
7 H 3.737 0.000 10.428 -0.869 0.000 -0.140
8 H 17.506 10.428 0.000 12.710 -1.074 -0.352
9 H -0.781 -0.869 12.710 0.000 11.388 -1.079
10 H 0.942 0.000 -1.074 11.388 0.000 12.686
11 H -0.070 -0.140 -0.352 -1.079 12.686 0.000
12 H 0.000 0.000 -0.139 0.000 -0.873 10.425
13 H 0.000 0.000 -0.068 0.941 -0.774 17.493
12 H 13 H
6 H 0.000 0.000
7 H 0.000 0.000
8 H -0.139 -0.068
9 H 0.000 0.941
10 H -0.873 -0.774
11 H 10.425 17.493
12 H 0.000 3.717
13 H 3.717 0.000
NMR spin-spin coupling calculation done in 1.4 sec
Maximum memory used throughout the entire PROP-calculation: 85.0 MB
--------------------------------
SUGGESTED CITATIONS FOR THIS RUN
--------------------------------
Below you find a list of papers that are relevant to this ORCA run
We neither can nor want to force you to cite these papers, but we appreciate if you do
You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
The only thing we kindly ask in return is that you cite our papers,
We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.
Please note that relegating all ORCA citations to the supporting information does *not* help us.
SI sections are not indexed - citations you put there will not count into any citation statistics
But we need these citations in order to attract the funding resources that allow us to do what we are doing
Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper
In addition to the list printed below, the program has created the file orca_sscc.bibtex that contains the list in bibtex format
You can import this file easily into all common literature databanks and citation aid programs
List of essential papers. We consider these as the minimum necessary citations
1. Neese, F.
Software update: the ORCA program system, version 6.0
WIRES Comput. Molec. Sci. 2025 15(1), e70019
doi.org/10.1002/wcms.7019
List of papers to cite with high priority. The work reported in these papers was absolutely
necessary for this run to complete.
Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers
Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything.
Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited
1. Neese, F.
An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
J. Comp. Chem. 2003 24(14), 1740-1747
doi.org/10.1002/jcc.10318
2. Grimme, S.; Bannwarth, C.; Dohm, S.; Hansen, A.; Pisarek, J.; Pracht, P.; Seibert, J.; Neese, F.
Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra
Angew. Chem., Int. Ed. 2017 56 , 14763-14769
doi.org/10.1002/anie.201708266
3. Stoychev, G.L.; Auer, A.A.; Neese, F.
Automatic Generation of Auxiliary Basis Sets
J. Theo. Comp. Chem. 2017 13 , 554-562
doi.org/10.1021/acs.jctc.6b01041
4. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F.
Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals
J. Chem. Theory Comput. 2018 14(2), 619-637
doi.org/10.1021/acs.jctc.7b01006
5. Neese, F.
The SHARK Integral Generation and Digestion System
J. Comp. Chem. 2022 44(3), 381
doi.org/10.1002/jcc.26942
List of suggested additional citations. These are papers that are important in the 'surrounding' of
of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation.
1. Neese, F.
The ORCA program system
WIRES Comput. Molec. Sci. 2012 2(1), 73-78
doi.org/10.1002/wcms.81
2. Neese, F.
Software update: the ORCA program system, version 4.0
WIRES Comput. Molec. Sci. 2018 8(1), 1-6
doi.org/10.1002/wcms.1327
3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C.
The ORCA quantum chemistry program package
J. Chem. Phys. 2020 152(22), 224108
doi.org/10.1063/5.0004608
4. Neese, F.
Software update: The ORCA program system—Version 5.0
WIRES Comput. Molec. Sci. 2022 12(1), e1606
doi.org/10.1002/wcms.1606
List of optional additional citations
1. Neese, F.
Approximate second-order SCF convergence for spin unrestricted wavefunctions
Chem. Phys. Lett. 2000 325(1-3), 93-98
doi.org/10.1016/s0009-2614(00)00662-x
Timings for individual modules:
Sum of individual times ... 61.122 sec (= 1.019 min)
Startup calculation ... 2.821 sec (= 0.047 min) 4.6 %
SCF iterations ... 21.732 sec (= 0.362 min) 35.6 %
Property integrals ... 2.594 sec (= 0.043 min) 4.2 %
SCF Response ... 31.768 sec (= 0.529 min) 52.0 %
Property calculations ... 2.208 sec (= 0.037 min) 3.6 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 1 minutes 1 seconds 728 msec
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