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*****************
* O R C A *
*****************
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,###########'''' ''''###############################
,#####'' ,,,,##########,,,, '''####''' '####
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' ,,###'''' '''############,,,
,,##'' '''############,,,, ,,,,,,###''
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' ''''####''''
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,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
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'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
Program Version 6.1.0 - RELEASE -
(GIT: $679e74b$)
($2025-06-10 18:02:51 +0200$)
With contributions from (in alphabetic order):
[Max-Planck-Institut fuer Kohlenforschung]
Daniel Aravena : Magnetic Suceptibility
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Dmytro Bykov : pre 5.0 version of the SCF Hessian
Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Pauline Colinet : FMM embedding
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Ingolf Harden : AUTO-CI MPn and infrastructure
Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
Axel Koslowski : Symmetry handling
Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
Spencer Leger : CASSCF response
Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
Dimitrios Pantazis : SARC Basis sets
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
Petra Pikulova : Analytic Raman intensities
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Shashank Vittal Rao : ES-AILFT, MagRelax
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
Bernardo de Souza : ESD, SOC TD-DFT
Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
Van Anh Tran : RI-MP2 g-tensors
Willem Van den Heuvel : Paramagnetic NMR
Zikuan Wang : NOTCH, Electric field optimization
Frank Wennmohs : Technical directorship and infrastructure
Hang Xu : AUTO-CI-Response properties
[FACCTs GmbH]
Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
[Other institutions]
V. Asgeirsson : NEB
Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
Martin Brehm : Molecular dynamics
Ronald Cardenas : ETS/NOCV
Martina Colucci : COVALED
Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
Marvin Friede : D4 for Fr, Ra, Ac-Lr
Lars Goerigk : TD-DFT with DH, B97 family of functionals
Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
Waldemar Hujo : DFT-NL
H. Jonsson : NEB
Holger Kruse : gCP
Marcel Mueller : wB97X-3c, vDZP basis set
Hagen Neugebauer : wr2SCAN, Native XTB
Gianluca Regni : ADLD/ADEX
Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Frank Weinhold : gennbo (NPA and NBO analysis)
Simon Mueller : openCOSMO-RS
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
Liviu Ungur et al : ANISO software
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 7.0.0
For citations please refer to: https://libxc.gitlab.io
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Shared memory : Shared parallel matrices
BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED
Core in use : SapphireRapids
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Thu Aug 27 15:13:13 2026
* Host name: algochem-pc1
* Process ID: 86349
* Working dir.: /home/kilian/NMRProject/Butadien/alt_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 3.093801 0.113562 -0.337575
C 1.815285 0.492786 -0.580287
C 0.643270 -0.193961 -0.080644
C -0.642987 0.193396 -0.328726
C -1.815412 -0.493000 0.170674
C -3.093613 -0.113251 -0.072414
H 3.318540 -0.773270 0.277779
H 3.948921 0.674013 -0.743630
H 1.630294 1.387947 -1.201918
H 0.815268 -1.091196 0.542484
H -0.815273 1.090581 -0.951816
H -1.630900 -1.388234 0.792357
H -3.949371 -0.673050 0.333189
H -3.317822 0.773677 -0.687838
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.846437 0.214601 -0.637924
1 C 6.0000 0 12.011 3.430392 0.931231 -1.096584
2 C 6.0000 0 12.011 1.215604 -0.366533 -0.152395
3 C 6.0000 0 12.011 -1.215069 0.365465 -0.621202
4 C 6.0000 0 12.011 -3.430632 -0.931635 0.322527
5 C 6.0000 0 12.011 -5.846081 -0.214013 -0.136843
6 H 1.0000 0 1.008 6.271132 -1.461269 0.524926
7 H 1.0000 0 1.008 7.462379 1.273700 -1.405257
8 H 1.0000 0 1.008 3.080809 2.622840 -2.271296
9 H 1.0000 0 1.008 1.540633 -2.062062 1.025146
10 H 1.0000 0 1.008 -1.540643 2.060899 -1.798672
11 H 1.0000 0 1.008 -3.081954 -2.623382 1.497338
12 H 1.0000 0 1.008 -7.463230 -1.271880 0.629636
13 H 1.0000 0 1.008 -6.269775 1.462038 -1.299825
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.355478926201 0.00000000 0.00000000
C 2 1 0 1.447371317141 124.69576483 0.00000000
C 3 2 1 1.366033379615 124.41809069 179.99272602
C 4 3 2 1.447453007680 124.44129637 179.99979881
C 5 4 3 1.355396205966 124.68880154 180.00744568
H 1 2 3 1.102560274843 121.14642161 0.00000000
H 1 2 3 1.100098268713 121.63821267 179.99770681
H 2 1 3 1.105422989703 119.01879844 179.99403164
H 3 2 1 1.105849203831 116.97128478 0.00000000
H 4 3 2 1.105832056924 118.62587062 0.00000000
H 5 4 3 1.105431293835 116.28748335 0.00000000
H 6 5 4 1.100095663374 121.66106569 180.00208939
H 6 5 4 1.102568661191 121.14836972 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.561483950822 0.00000000 0.00000000
C 2 1 0 2.735135403490 124.69576483 0.00000000
C 3 2 1 2.581428977267 124.41809069 179.99272602
C 4 3 2 2.735289776235 124.44129637 179.99979881
C 5 4 3 2.561327632231 124.68880154 180.00744568
H 1 2 3 2.083536965593 121.14642161 0.00000000
H 1 2 3 2.078884448269 121.63821267 179.99770681
H 2 1 3 2.088946712678 119.01879844 179.99403164
H 3 2 1 2.089752140655 116.97128478 0.00000000
H 4 3 2 2.089719737697 118.62587062 0.00000000
H 5 4 3 2.088962405214 116.28748335 0.00000000
H 6 5 4 2.078879524891 121.66106569 180.00208939
H 6 5 4 2.083552813496 121.14836972 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 ... 25803
Total number of primitive shell pairs ... 68839
Primitive shell pairs kept ... 39072
la=0 lb=0: 3820 shell pairs
la=1 lb=0: 6092 shell pairs
la=1 lb=1: 2512 shell pairs
la=2 lb=0: 3768 shell pairs
la=2 lb=1: 3050 shell pairs
la=2 lb=2: 959 shell pairs
la=3 lb=0: 1816 shell pairs
la=3 lb=1: 1462 shell pairs
la=3 lb=2: 886 shell pairs
la=3 lb=3: 230 shell pairs
la=4 lb=0: 466 shell pairs
la=4 lb=1: 370 shell pairs
la=4 lb=2: 242 shell pairs
la=4 lb=3: 112 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 = 39.06
MB left = 4056.94
MB needed = 11.14
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.0 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.8 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.7 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 192.398605397136 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.408e-05
Time for diagonalization ... 0.109 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.061 sec
Total time needed ... 0.176 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 ... 65596
Total number of batches ... 1030
Average number of points per batch ... 63
Average number of grid points per atom ... 4685
Grids setup in 0.4 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 3.6 seconds
Maximum memory used throughout the entire STARTUP-calculation: 75.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 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 .... 192.3986053971 Eh
Convergence Acceleration:
AO-DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
MO-DIIS CNVKDIIS .... off
Trust-Rad. Augm. Hess. CNVTRAH .... auto
Auto Start mean grad. ratio tolernc. .... 1.125000
Auto Start start iteration .... 50
Auto Start num. interpolation iter. .... 10
Max. Number of Micro iterations .... 24
Max. Number of Macro iterations .... Maxiter - #DIIS iter
Number of Davidson start vectors .... 2
Converg. threshold (grad. norm) .... 1.000e-05
Grad. Scal. Fac. for Micro threshold .... 0.100
Minimum threshold for Micro iter. .... 1.000e-02
NR start threshold (gradient norm) .... 1.000e-04
Initial trust radius .... 0.400
Minimum AH scaling param. (alpha) .... 1.000
Maximum AH scaling param. (alpha) .... 1000.000
Quad. conv. algorithm .... NR
White noise on init. David. guess .... on
Maximum white noise .... 0.010
Pseudo random numbers .... off
Inactive MOs .... canonical
Orbital update algorithm .... Taylor
Preconditioner .... Diag
Full preconditioner red. dimension .... 250
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Hessian update SOSCFHessUp .... L-BFGS
Autom. constraints SOSCFAutoConstrain .... off
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... SHARK and LIBINT hybrid scheme
Reset frequency DirectResetFreq .... 20
Integral Threshold Thresh .... 2.500e-11 Eh
Primitive CutOff TCut .... 2.500e-12 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-08 Eh
1-El. energy change .... 1.000e-05 Eh
Orbital Gradient TolG .... 1.000e-05
Orbital Rotation angle TolX .... 1.000e-05
DIIS Error TolErr .... 5.000e-07
------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities ... done
Calculating cut-offs ... done
Initializing the effective Hamiltonian ... done
Setting up the integral package (SHARK) ... done
Starting the Coulomb interaction ... done ( 0.2 sec)
Making the grid ... done ( 0.1 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.2 sec)
promolecular density results
# of electrons = 43.993206388
EX = -32.929755536
EC = -1.398372464
EX+EC = -34.328127999
Transforming the Hamiltonian ... done ( 0.1 sec)
Diagonalizing the Hamiltonian ... done ( 0.1 sec)
Back transforming the eigenvectors ... done ( 0.0 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 0.7 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
Finished Guess after 1.4 sec
Maximum memory used throughout the entire GUESS-calculation: 64.4 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -233.0277296639842177 0.00e+00 7.57e-04 2.66e-02 1.38e-01 0.700 2.8
2 -233.1010960183986356 -7.34e-02 5.51e-04 1.62e-02 6.86e-02 0.700 3.0
***Turning on AO-DIIS***
3 -233.1293952332194692 -2.83e-02 2.31e-04 5.37e-03 2.34e-02 0.700 2.8
4 -233.1451657741530141 -1.58e-02 3.85e-04 8.14e-03 9.38e-03 0.000 3.3
5 -233.1798320481244389 -3.47e-02 9.05e-05 1.71e-03 6.43e-03 0.000 3.1
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -233.1801886315333547 -3.57e-04 3.30e-05 5.67e-04 1.57e-03 2.9
*** Restarting incremental Fock matrix formation ***
7 -233.1802178001848063 -2.92e-05 2.91e-05 5.11e-04 4.42e-04 2.7
8 -233.1802043211497164 1.35e-05 1.41e-05 4.04e-04 1.37e-03 2.6
9 -233.1802224178974541 -1.81e-05 7.50e-06 1.24e-04 1.25e-04 2.6
10 -233.1802218283367267 5.90e-07 3.33e-06 9.75e-05 1.04e-04 3.3
11 -233.1802227521319253 -9.24e-07 1.02e-06 1.89e-05 1.72e-05 2.7
12 -233.1802227728224182 -2.07e-08 4.74e-07 1.32e-05 2.16e-05 2.0
13 -233.1802226775610904 9.53e-08 9.03e-07 3.11e-05 2.92e-06 2.2
14 -233.1802226643393681 1.32e-08 4.07e-07 1.24e-05 8.54e-06 2.1
15 -233.1802227122702504 -4.79e-08 7.48e-07 1.49e-05 4.82e-06 2.0
16 -233.1802226610643913 5.12e-08 5.93e-07 1.69e-05 1.84e-06 1.9
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 16 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -233.18022273168091 Eh -6345.15644 eV
Components:
Nuclear Repulsion : 192.39860539713581 Eh 5235.43222 eV
Electronic Energy : -425.57882812881672 Eh -11580.58866 eV
One Electron Energy: -693.27059976271892 Eh -18864.85209 eV
Two Electron Energy: 267.69177163390219 Eh 7284.26343 eV
Virial components:
Potential Energy : -465.00098626272620 Eh -12653.32012 eV
Kinetic Energy : 231.82076353104532 Eh 6308.16368 eV
Virial Ratio : 2.00586426849747
DFT components:
N(Alpha) : 22.000018908211 electrons
N(Beta) : 22.000018908211 electrons
N(Total) : 44.000037816423 electrons
E(X) : -33.675744864490 Eh
E(C) : -1.403883019290 Eh
E(XC) : -35.079627883780 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.1206e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.6910e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 5.9259e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 1.5680e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.8443e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.9107e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.900892 -269.4170
1 2.0000 -9.900865 -269.4162
2 2.0000 -9.900496 -269.4062
3 2.0000 -9.900005 -269.3928
4 2.0000 -9.891219 -269.1538
5 2.0000 -9.891215 -269.1537
6 2.0000 -0.746939 -20.3252
7 2.0000 -0.708376 -19.2759
8 2.0000 -0.652104 -17.7446
9 2.0000 -0.563422 -15.3315
10 2.0000 -0.502781 -13.6814
11 2.0000 -0.498211 -13.5570
12 2.0000 -0.436817 -11.8864
13 2.0000 -0.413169 -11.2429
14 2.0000 -0.383539 -10.4366
15 2.0000 -0.360781 -9.8174
16 2.0000 -0.337734 -9.1902
17 2.0000 -0.319860 -8.7038
18 2.0000 -0.312130 -8.4935
19 2.0000 -0.306985 -8.3535
20 2.0000 -0.266116 -7.2414
21 2.0000 -0.197674 -5.3790
22 0.0000 -0.090238 -2.4555
23 0.0000 -0.013229 -0.3600
24 0.0000 -0.003120 -0.0849
25 0.0000 0.001944 0.0529
26 0.0000 0.006390 0.1739
27 0.0000 0.012008 0.3268
28 0.0000 0.027563 0.7500
29 0.0000 0.030419 0.8277
30 0.0000 0.053898 1.4666
31 0.0000 0.054180 1.4743
32 0.0000 0.061303 1.6681
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.216302
1 C : -0.060421
2 C : -0.073227
3 C : -0.073364
4 C : -0.060254
5 C : -0.216332
6 H : 0.092088
7 H : 0.107782
8 H : 0.081950
9 H : 0.068136
10 H : 0.068139
11 H : 0.081949
12 H : 0.107799
13 H : 0.092054
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.227437 s : 3.227437
pz : 0.973432 p : 2.922390
px : 0.963338
py : 0.985620
dz2 : 0.003763 d : 0.060726
dxz : 0.015709
dyz : 0.006916
dx2y2 : 0.015217
dxy : 0.019121
f0 : 0.000778 f : 0.005324
f+1 : 0.000511
f-1 : 0.000259
f+2 : 0.001039
f-2 : 0.000760
f+3 : 0.000934
f-3 : 0.001043
g0 : 0.000023 g : 0.000425
g+1 : 0.000046
g-1 : 0.000010
g+2 : 0.000035
g-2 : 0.000016
g+3 : 0.000046
g-3 : 0.000078
g+4 : 0.000082
g-4 : 0.000088
1 C s : 3.165784 s : 3.165784
pz : 0.939162 p : 2.776733
px : 0.892449
py : 0.945123
dz2 : 0.009064 d : 0.109403
dxz : 0.030132
dyz : 0.010172
dx2y2 : 0.031334
dxy : 0.028700
f0 : 0.000821 f : 0.008005
f+1 : 0.001053
f-1 : 0.000491
f+2 : 0.001361
f-2 : 0.001085
f+3 : 0.001962
f-3 : 0.001232
g0 : 0.000037 g : 0.000495
g+1 : 0.000047
g-1 : 0.000010
g+2 : 0.000042
g-2 : 0.000030
g+3 : 0.000053
g-3 : 0.000085
g+4 : 0.000095
g-4 : 0.000096
2 C s : 3.172427 s : 3.172427
pz : 0.937639 p : 2.784676
px : 0.907394
py : 0.939644
dz2 : 0.009001 d : 0.107742
dxz : 0.029872
dyz : 0.010063
dx2y2 : 0.030553
dxy : 0.028253
f0 : 0.000823 f : 0.007898
f+1 : 0.001000
f-1 : 0.000490
f+2 : 0.001384
f-2 : 0.001080
f+3 : 0.001874
f-3 : 0.001247
g0 : 0.000036 g : 0.000484
g+1 : 0.000046
g-1 : 0.000009
g+2 : 0.000042
g-2 : 0.000029
g+3 : 0.000051
g-3 : 0.000085
g+4 : 0.000092
g-4 : 0.000094
3 C s : 3.172566 s : 3.172566
pz : 0.937639 p : 2.784674
px : 0.907371
py : 0.939664
dz2 : 0.008998 d : 0.107742
dxz : 0.029876
dyz : 0.010064
dx2y2 : 0.030548
dxy : 0.028256
f0 : 0.000823 f : 0.007898
f+1 : 0.001000
f-1 : 0.000489
f+2 : 0.001383
f-2 : 0.001080
f+3 : 0.001875
f-3 : 0.001247
g0 : 0.000036 g : 0.000484
g+1 : 0.000046
g-1 : 0.000009
g+2 : 0.000042
g-2 : 0.000029
g+3 : 0.000051
g-3 : 0.000085
g+4 : 0.000092
g-4 : 0.000094
4 C s : 3.165615 s : 3.165615
pz : 0.939156 p : 2.776734
px : 0.892465
py : 0.945114
dz2 : 0.009064 d : 0.109403
dxz : 0.030124
dyz : 0.010178
dx2y2 : 0.031351
dxy : 0.028686
f0 : 0.000821 f : 0.008005
f+1 : 0.001053
f-1 : 0.000491
f+2 : 0.001360
f-2 : 0.001086
f+3 : 0.001963
f-3 : 0.001231
g0 : 0.000037 g : 0.000495
g+1 : 0.000047
g-1 : 0.000010
g+2 : 0.000043
g-2 : 0.000030
g+3 : 0.000053
g-3 : 0.000085
g+4 : 0.000095
g-4 : 0.000096
5 C s : 3.227470 s : 3.227470
pz : 0.973400 p : 2.922371
px : 0.963390
py : 0.985580
dz2 : 0.003768 d : 0.060742
dxz : 0.015702
dyz : 0.006924
dx2y2 : 0.015238
dxy : 0.019110
f0 : 0.000778 f : 0.005324
f+1 : 0.000512
f-1 : 0.000259
f+2 : 0.001038
f-2 : 0.000760
f+3 : 0.000935
f-3 : 0.001042
g0 : 0.000023 g : 0.000425
g+1 : 0.000046
g-1 : 0.000010
g+2 : 0.000035
g-2 : 0.000016
g+3 : 0.000046
g-3 : 0.000078
g+4 : 0.000082
g-4 : 0.000088
6 H s : 0.858959 s : 0.858959
pz : 0.017621 p : 0.045128
px : 0.010865
py : 0.016641
dz2 : 0.000933 d : 0.003796
dxz : 0.000529
dyz : 0.000691
dx2y2 : 0.000689
dxy : 0.000953
f0 : 0.000001 f : 0.000029
f+1 : 0.000002
f-1 : 0.000011
f+2 : 0.000002
f-2 : 0.000005
f+3 : 0.000004
f-3 : 0.000004
7 H s : 0.844203 s : 0.844203
pz : 0.016937 p : 0.044216
px : 0.013017
py : 0.014263
dz2 : 0.000525 d : 0.003771
dxz : 0.000875
dyz : 0.000479
dx2y2 : 0.001161
dxy : 0.000730
f0 : 0.000001 f : 0.000029
f+1 : 0.000006
f-1 : 0.000003
f+2 : 0.000005
f-2 : 0.000003
f+3 : 0.000008
f-3 : 0.000002
8 H s : 0.870170 s : 0.870170
pz : 0.016476 p : 0.043994
px : 0.011855
py : 0.015662
dz2 : 0.000964 d : 0.003857
dxz : 0.000570
dyz : 0.000613
dx2y2 : 0.000685
dxy : 0.001025
f0 : 0.000001 f : 0.000028
f+1 : 0.000001
f-1 : 0.000011
f+2 : 0.000001
f-2 : 0.000006
f+3 : 0.000004
f-3 : 0.000003
9 H s : 0.882969 s : 0.882969
pz : 0.016954 p : 0.044886
px : 0.011556
py : 0.016375
dz2 : 0.000996 d : 0.003979
dxz : 0.000584
dyz : 0.000641
dx2y2 : 0.000704
dxy : 0.001055
f0 : 0.000001 f : 0.000030
f+1 : 0.000001
f-1 : 0.000012
f+2 : 0.000002
f-2 : 0.000006
f+3 : 0.000004
f-3 : 0.000003
10 H s : 0.882959 s : 0.882959
pz : 0.016955 p : 0.044892
px : 0.011562
py : 0.016375
dz2 : 0.000996 d : 0.003980
dxz : 0.000584
dyz : 0.000640
dx2y2 : 0.000705
dxy : 0.001055
f0 : 0.000001 f : 0.000030
f+1 : 0.000001
f-1 : 0.000012
f+2 : 0.000002
f-2 : 0.000006
f+3 : 0.000004
f-3 : 0.000003
11 H s : 0.870169 s : 0.870169
pz : 0.016478 p : 0.043996
px : 0.011852
py : 0.015666
dz2 : 0.000964 d : 0.003857
dxz : 0.000570
dyz : 0.000613
dx2y2 : 0.000684
dxy : 0.001026
f0 : 0.000001 f : 0.000028
f+1 : 0.000001
f-1 : 0.000011
f+2 : 0.000001
f-2 : 0.000006
f+3 : 0.000004
f-3 : 0.000003
12 H s : 0.844192 s : 0.844192
pz : 0.016933 p : 0.044210
px : 0.013016
py : 0.014260
dz2 : 0.000524 d : 0.003771
dxz : 0.000876
dyz : 0.000479
dx2y2 : 0.001161
dxy : 0.000731
f0 : 0.000001 f : 0.000029
f+1 : 0.000006
f-1 : 0.000003
f+2 : 0.000005
f-2 : 0.000003
f+3 : 0.000008
f-3 : 0.000002
13 H s : 0.858992 s : 0.858992
pz : 0.017621 p : 0.045129
px : 0.010866
py : 0.016642
dz2 : 0.000933 d : 0.003796
dxz : 0.000529
dyz : 0.000691
dx2y2 : 0.000689
dxy : 0.000954
f0 : 0.000001 f : 0.000029
f+1 : 0.000002
f-1 : 0.000011
f+2 : 0.000002
f-2 : 0.000005
f+3 : 0.000004
f-3 : 0.000004
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : 0.263033
1 C : 0.044426
2 C : 0.077129
3 C : 0.077150
4 C : 0.044453
5 C : 0.263005
6 H : -0.109495
7 H : -0.112168
8 H : -0.083071
9 H : -0.079864
10 H : -0.079886
11 H : -0.083082
12 H : -0.112152
13 H : -0.109478
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.627267 s : 2.627267
pz : 0.838287 p : 2.743999
px : 1.002703
py : 0.903009
dz2 : 0.023104 d : 0.333515
dxz : 0.075173
dyz : 0.034231
dx2y2 : 0.093595
dxy : 0.107413
f0 : 0.003490 f : 0.030478
f+1 : 0.003785
f-1 : 0.000619
f+2 : 0.004113
f-2 : 0.003897
f+3 : 0.007804
f-3 : 0.006771
g0 : 0.000172 g : 0.001708
g+1 : 0.000278
g-1 : 0.000057
g+2 : 0.000115
g-2 : 0.000167
g+3 : 0.000160
g-3 : 0.000201
g+4 : 0.000349
g-4 : 0.000208
1 C s : 2.615009 s : 2.615009
pz : 0.835087 p : 2.747079
px : 1.015121
py : 0.896872
dz2 : 0.044046 d : 0.542155
dxz : 0.130994
dyz : 0.060117
dx2y2 : 0.157369
dxy : 0.149628
f0 : 0.004088 f : 0.048802
f+1 : 0.007771
f-1 : 0.001191
f+2 : 0.005930
f-2 : 0.006918
f+3 : 0.014364
f-3 : 0.008539
g0 : 0.000286 g : 0.002530
g+1 : 0.000360
g-1 : 0.000079
g+2 : 0.000135
g-2 : 0.000265
g+3 : 0.000292
g-3 : 0.000273
g+4 : 0.000479
g-4 : 0.000363
2 C s : 2.608345 s : 2.608345
pz : 0.831873 p : 2.733704
px : 1.008019
py : 0.893811
dz2 : 0.043739 d : 0.529370
dxz : 0.125547
dyz : 0.061938
dx2y2 : 0.154697
dxy : 0.143449
f0 : 0.004084 f : 0.048955
f+1 : 0.007678
f-1 : 0.001261
f+2 : 0.006083
f-2 : 0.006892
f+3 : 0.014500
f-3 : 0.008456
g0 : 0.000284 g : 0.002498
g+1 : 0.000352
g-1 : 0.000080
g+2 : 0.000142
g-2 : 0.000243
g+3 : 0.000285
g-3 : 0.000274
g+4 : 0.000482
g-4 : 0.000355
3 C s : 2.608344 s : 2.608344
pz : 0.831852 p : 2.733660
px : 1.008022
py : 0.893786
dz2 : 0.043735 d : 0.529398
dxz : 0.125570
dyz : 0.061918
dx2y2 : 0.154701
dxy : 0.143473
f0 : 0.004084 f : 0.048949
f+1 : 0.007677
f-1 : 0.001259
f+2 : 0.006081
f-2 : 0.006890
f+3 : 0.014502
f-3 : 0.008454
g0 : 0.000284 g : 0.002498
g+1 : 0.000353
g-1 : 0.000080
g+2 : 0.000142
g-2 : 0.000243
g+3 : 0.000285
g-3 : 0.000274
g+4 : 0.000482
g-4 : 0.000356
4 C s : 2.615014 s : 2.615014
pz : 0.835091 p : 2.747076
px : 1.015105
py : 0.896880
dz2 : 0.044035 d : 0.542123
dxz : 0.130965
dyz : 0.060145
dx2y2 : 0.157390
dxy : 0.149588
f0 : 0.004087 f : 0.048804
f+1 : 0.007774
f-1 : 0.001189
f+2 : 0.005926
f-2 : 0.006924
f+3 : 0.014373
f-3 : 0.008531
g0 : 0.000286 g : 0.002530
g+1 : 0.000360
g-1 : 0.000079
g+2 : 0.000135
g-2 : 0.000265
g+3 : 0.000291
g-3 : 0.000273
g+4 : 0.000480
g-4 : 0.000362
5 C s : 2.627252 s : 2.627252
pz : 0.838268 p : 2.743985
px : 1.002723
py : 0.902993
dz2 : 0.023124 d : 0.333567
dxz : 0.075139
dyz : 0.034268
dx2y2 : 0.093689
dxy : 0.107348
f0 : 0.003487 f : 0.030482
f+1 : 0.003790
f-1 : 0.000619
f+2 : 0.004111
f-2 : 0.003899
f+3 : 0.007811
f-3 : 0.006765
g0 : 0.000172 g : 0.001708
g+1 : 0.000278
g-1 : 0.000057
g+2 : 0.000115
g-2 : 0.000167
g+3 : 0.000160
g-3 : 0.000201
g+4 : 0.000349
g-4 : 0.000209
6 H s : 0.811576 s : 0.811576
pz : 0.082465 p : 0.238259
px : 0.056309
py : 0.099484
dz2 : 0.012114 d : 0.058069
dxz : 0.007576
dyz : 0.012882
dx2y2 : 0.010864
dxy : 0.014633
f0 : 0.000101 f : 0.001591
f+1 : 0.000054
f-1 : 0.000421
f+2 : 0.000247
f-2 : 0.000316
f+3 : 0.000241
f-3 : 0.000210
7 H s : 0.814167 s : 0.814167
pz : 0.073937 p : 0.238498
px : 0.086546
py : 0.078015
dz2 : 0.008065 d : 0.057902
dxz : 0.012446
dyz : 0.007001
dx2y2 : 0.017682
dxy : 0.012708
f0 : 0.000098 f : 0.001600
f+1 : 0.000278
f-1 : 0.000109
f+2 : 0.000207
f-2 : 0.000247
f+3 : 0.000410
f-3 : 0.000251
8 H s : 0.794457 s : 0.794457
pz : 0.077803 p : 0.227882
px : 0.052711
py : 0.097368
dz2 : 0.011850 d : 0.059124
dxz : 0.007611
dyz : 0.013702
dx2y2 : 0.011107
dxy : 0.014853
f0 : 0.000107 f : 0.001609
f+1 : 0.000042
f-1 : 0.000419
f+2 : 0.000261
f-2 : 0.000325
f+3 : 0.000252
f-3 : 0.000202
9 H s : 0.790740 s : 0.790740
pz : 0.078715 p : 0.228012
px : 0.051117
py : 0.098180
dz2 : 0.012088 d : 0.059492
dxz : 0.007607
dyz : 0.013770
dx2y2 : 0.011045
dxy : 0.014983
f0 : 0.000110 f : 0.001620
f+1 : 0.000040
f-1 : 0.000430
f+2 : 0.000257
f-2 : 0.000327
f+3 : 0.000256
f-3 : 0.000200
10 H s : 0.790730 s : 0.790730
pz : 0.078719 p : 0.228038
px : 0.051129
py : 0.098190
dz2 : 0.012087 d : 0.059499
dxz : 0.007608
dyz : 0.013771
dx2y2 : 0.011048
dxy : 0.014984
f0 : 0.000110 f : 0.001620
f+1 : 0.000040
f-1 : 0.000430
f+2 : 0.000258
f-2 : 0.000327
f+3 : 0.000256
f-3 : 0.000200
11 H s : 0.794475 s : 0.794475
pz : 0.077805 p : 0.227878
px : 0.052698
py : 0.097374
dz2 : 0.011851 d : 0.059121
dxz : 0.007611
dyz : 0.013703
dx2y2 : 0.011102
dxy : 0.014855
f0 : 0.000107 f : 0.001609
f+1 : 0.000042
f-1 : 0.000419
f+2 : 0.000261
f-2 : 0.000325
f+3 : 0.000252
f-3 : 0.000202
12 H s : 0.814163 s : 0.814163
pz : 0.073917 p : 0.238490
px : 0.086587
py : 0.077985
dz2 : 0.008056 d : 0.057899
dxz : 0.012458
dyz : 0.006989
dx2y2 : 0.017680
dxy : 0.012717
f0 : 0.000098 f : 0.001600
f+1 : 0.000278
f-1 : 0.000109
f+2 : 0.000207
f-2 : 0.000246
f+3 : 0.000411
f-3 : 0.000251
13 H s : 0.811555 s : 0.811555
pz : 0.082467 p : 0.238262
px : 0.056302
py : 0.099493
dz2 : 0.012115 d : 0.058070
dxz : 0.007576
dyz : 0.012884
dx2y2 : 0.010859
dxy : 0.014636
f0 : 0.000101 f : 0.001591
f+1 : 0.000054
f-1 : 0.000421
f+2 : 0.000247
f-2 : 0.000316
f+3 : 0.000241
f-3 : 0.000210
*****************************
* 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 6.2163 6.0000 -0.2163 3.9073 3.9073 0.0000
1 C 6.0604 6.0000 -0.0604 3.9487 3.9487 -0.0000
2 C 6.0732 6.0000 -0.0732 3.9677 3.9677 -0.0000
3 C 6.0734 6.0000 -0.0734 3.9677 3.9677 0.0000
4 C 6.0603 6.0000 -0.0603 3.9486 3.9486 -0.0000
5 C 6.2163 6.0000 -0.2163 3.9074 3.9074 -0.0000
6 H 0.9079 1.0000 0.0921 1.0393 1.0393 0.0000
7 H 0.8922 1.0000 0.1078 1.0238 1.0238 0.0000
8 H 0.9180 1.0000 0.0820 1.0361 1.0361 -0.0000
9 H 0.9319 1.0000 0.0681 1.0479 1.0479 -0.0000
10 H 0.9319 1.0000 0.0681 1.0479 1.0479 0.0000
11 H 0.9181 1.0000 0.0819 1.0360 1.0360 -0.0000
12 H 0.8922 1.0000 0.1078 1.0237 1.0237 -0.0000
13 H 0.9079 1.0000 0.0921 1.0393 1.0393 0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.7200 B( 0-C , 6-H ) : 0.9964 B( 0-C , 7-H ) : 0.9826
B( 1-C , 2-C ) : 1.1587 B( 1-C , 8-H ) : 0.9895 B( 2-C , 3-C ) : 1.6230
B( 2-C , 9-H ) : 0.9913 B( 3-C , 4-C ) : 1.1586 B( 3-C , 10-H ) : 0.9914
B( 4-C , 5-C ) : 1.7201 B( 4-C , 11-H ) : 0.9895 B( 5-C , 12-H ) : 0.9826
B( 5-C , 13-H ) : 0.9965
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 45 sec
Total time .... 45.086 sec
Sum of individual times .... 43.457 sec ( 96.4%)
SCF preparation .... 0.634 sec ( 1.4%)
Fock matrix formation .... 35.427 sec ( 78.6%)
Startup .... 0.147 sec ( 0.4% of F)
Split-RI-J .... 26.463 sec ( 74.7% of F)
XC integration .... 9.141 sec ( 25.8% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 1.151 sec ( 12.6% of XC)
Density eval. .... 1.983 sec ( 21.7% of XC)
XC-Functional eval. .... 0.055 sec ( 0.6% of XC)
XC-Potential eval. .... 3.290 sec ( 36.0% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.837 sec ( 1.9%)
Total Energy calculation .... 0.388 sec ( 0.9%)
Population analysis .... 0.221 sec ( 0.5%)
Orbital Transformation .... 0.565 sec ( 1.3%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 2.460 sec ( 5.5%)
SOSCF solution .... 2.924 sec ( 6.5%)
Finished LeanSCF after 45.1 sec
Maximum memory used throughout the entire LEANSCF-calculation: 82.6 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 ... ( 0.0001, -0.0001, -0.3871)
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 ( 1.4 sec)
Calculating integrals ... SD/FC/EFG integrals done ( 1.2 sec)
Property integrals calculated in 2.7 sec
Maximum memory used throughout the entire PROPINT-calculation: 84.1 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -233.180222731681
------------------------- --------------------
************************************************************
* 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 ... 0.000089 -0.000121 -0.387088
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 = 3.3148e-17 ( 0.5 sec 18/ 18 done)
CP-SCF equations solved in 0.5 sec
Response densities calculated in 0.4 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 = 6.5051e-01 ( 6.1 sec 0/ 42 done)
ITERATION 1: ||err||_max = 1.0679e-01 ( 7.3 sec 0/ 42 done)
ITERATION 2: ||err||_max = 3.6898e-02 ( 6.5 sec 0/ 42 done)
ITERATION 3: ||err||_max = 7.2780e-03 ( 5.2 sec 0/ 42 done)
ITERATION 4: ||err||_max = 1.1413e-03 ( 6.8 sec 13/ 42 done)
ITERATION 5: ||err||_max = 1.7126e-04 ( 4.5 sec 38/ 42 done)
ITERATION 6: ||err||_max = 2.9699e-05 ( 0.8 sec 42/ 42 done)
CP-SCF equations solved in 37.3 sec
Response densities calculated in 0.0 sec
Maximum memory used throughout the entire SCFRESP-calculation: 538.8 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 ... 0.000089 -0.000121 -0.387088
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, 20 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 : -233.1802227316809137 Eh
Basis : AO
X Y Z
Electronic contribution: 0.000409831 -0.000949677 0.000666103
Nuclear contribution : -0.000676416 0.000921388 -0.000644353
-----------------------------------------
Total Dipole Moment : -0.000266584 -0.000028289 0.000021751
-----------------------------------------
Magnitude (a.u.) : 0.000268962
Magnitude (Debye) : 0.000683647
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.875768 0.043910 0.041813
Rotational constants in MHz : 26254.863441 1316.374549 1253.524926
Dipole components along the rotational axes:
x,y,z [a.u.] : 0.000269 0.000006 0.000002
x,y,z [Debye]: 0.000683 0.000015 0.000005
Dipole moment calculation done in 0.0 sec
-----------------------------------------------------------------------
NMR SPIN-SPIN COUPLING CONSTANTS
================================
Number of nuclear pairs to calculate something: 20
----
Number of nuclear pairs to calculate DSO terms: 20
Number of nuclear pairs to calculate PSO terms: 20
Number of nuclear pairs to calculate FC terms: 20
Number of nuclear pairs to calculate SD terms: 20
Number of nuclear pairs to calculate SD/FC terms: 20
-----------------------------------------------------------------------
Performing DSO num. integration ... done ( 0.4 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) = 1.8802
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-7.8651 7.8001 -5.4283
0.1338 0.5963 -5.1768
-0.0753 -5.3088 -3.1063
Paramagnetic contribution to J (Hz):
8.0576 -6.5813 4.5528
-0.0161 0.5132 3.5439
-0.0313 3.6569 3.0353
Fermi-contact contribution to J (Hz):
2.6042 0.0000 0.0000
0.0000 2.6042 0.0000
0.0000 0.0000 2.6042
Spin-dipolar contribution to J (Hz):
0.8248 0.8761 -0.6293
-1.0409 0.3706 -0.3474
0.7092 -0.3816 0.1010
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-2.0804 0.2040 -0.0454
0.2040 0.1550 2.4103
-0.0454 2.4103 1.9260
Total spin-spin coupling tensor J (Hz):
1.5411 2.2989 -1.5502
-0.7192 4.2393 0.4300
0.5572 0.3769 4.5603
Diagonalized JT*J matrix:
J[6,7](DSO) -8.170 -6.624 4.419 iso= -3.458
J[6,7](PSO) 8.311 5.457 -2.162 iso= 3.869
J[6,7](FC) 2.604 2.604 2.604 iso= 2.604
J[6,7](SD) 0.831 -0.140 0.606 iso= 0.432
J[6,7](SD/FC) -2.094 3.524 -1.430 iso= 0.000
--------------- --------------- --------------- ---------------
J[6,7](Total) 1.482 4.821 4.038 iso= 3.447
-----------------------------------------------------------
NUCLEUS A = H 6 NUCLEUS B = H 8
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1162
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-4.4649 -2.3145 1.6037
-2.9359 -1.5136 -2.5094
2.0371 -2.5195 -3.4562
Paramagnetic contribution to J (Hz):
4.4518 2.0294 -1.4096
2.5682 0.9620 2.6910
-1.7853 2.6999 3.0255
Fermi-contact contribution to J (Hz):
17.8188 0.0000 0.0000
0.0000 17.8188 0.0000
0.0000 0.0000 17.8188
Spin-dipolar contribution to J (Hz):
0.3768 0.0190 -0.0210
0.1032 0.1214 -0.1180
-0.0799 -0.1163 0.0375
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-1.3037 0.1243 -0.0541
0.1243 0.7219 -0.2004
-0.0541 -0.2004 0.5819
Total spin-spin coupling tensor J (Hz):
16.8789 -0.1418 0.1190
-0.1402 18.1105 -0.1368
0.1177 -0.1363 18.0075
Diagonalized JT*J matrix:
J[6,8](DSO) -5.232 -5.180 0.977 iso= -3.145
J[6,8](PSO) 5.101 4.880 -1.541 iso= 2.813
J[6,8](FC) 17.819 17.819 17.819 iso= 17.819
J[6,8](SD) 0.395 -0.045 0.186 iso= 0.179
J[6,8](SD/FC) -1.229 0.440 0.790 iso= 0.000
--------------- --------------- --------------- ---------------
J[6,8](Total) 16.854 17.913 18.230 iso= 17.666
-----------------------------------------------------------
NUCLEUS A = H 6 NUCLEUS B = H 9
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5372
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.8943 -1.8161 1.2402
2.9506 0.0900 0.7674
-2.0869 0.8489 0.7047
Paramagnetic contribution to J (Hz):
-2.1611 2.0087 -1.3933
-2.8532 -0.5235 -0.7200
2.0003 -0.8031 -1.0984
Fermi-contact contribution to J (Hz):
-0.7916 0.0000 0.0000
0.0000 -0.7916 0.0000
0.0000 0.0000 -0.7916
Spin-dipolar contribution to J (Hz):
0.0130 0.1072 -0.0749
-0.1105 -0.0017 -0.0040
0.0766 -0.0076 -0.0060
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.6990 0.1430 -0.1124
0.1430 -0.4451 0.2523
-0.1124 0.2523 -0.2536
Total spin-spin coupling tensor J (Hz):
0.6536 0.4428 -0.3404
0.1298 -1.6720 0.2957
-0.1225 0.2905 -1.4449
Diagonalized JT*J matrix:
J[6,9](DSO) 2.880 1.262 -0.453 iso= 1.230
J[6,9](PSO) -2.150 -1.625 -0.008 iso= -1.261
J[6,9](FC) -0.792 -0.792 -0.792 iso= -0.792
J[6,9](SD) 0.013 -0.010 0.002 iso= 0.002
J[6,9](SD/FC) 0.695 -0.080 -0.615 iso= 0.000
--------------- --------------- --------------- ---------------
J[6,9](Total) 0.646 -1.245 -1.865 iso= -0.821
-----------------------------------------------------------
NUCLEUS A = H 6 NUCLEUS B = H 10
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6983
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.6461 -1.2743 0.8687
-1.4366 -1.2337 -0.4188
0.9814 -0.4213 -1.5918
Paramagnetic contribution to J (Hz):
0.7370 1.2177 -0.8319
1.3767 1.2471 0.3622
-0.9424 0.3647 1.5615
Fermi-contact contribution to J (Hz):
0.7704 0.0000 0.0000
0.0000 0.7704 0.0000
0.0000 0.0000 0.7704
Spin-dipolar contribution to J (Hz):
0.2042 -0.0351 0.0208
0.0185 0.1465 -0.1046
-0.0167 -0.1036 0.0698
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.5759 -0.1387 0.1085
-0.1387 0.3541 -0.1726
0.1085 -0.1726 0.2216
Total spin-spin coupling tensor J (Hz):
0.4897 -0.2305 0.1662
-0.1800 1.2845 -0.3338
0.1309 -0.3328 1.0316
Diagonalized JT*J matrix:
J[6,10](DSO) -1.342 -1.869 -0.261 iso= -1.157
J[6,10](PSO) 1.402 1.800 0.344 iso= 1.182
J[6,10](FC) 0.770 0.770 0.770 iso= 0.770
J[6,10](SD) 0.202 -0.003 0.222 iso= 0.140
J[6,10](SD/FC) -0.602 0.103 0.498 iso= -0.000
--------------- --------------- --------------- ---------------
J[6,10](Total) 0.431 0.802 1.573 iso= 0.935
-----------------------------------------------------------
NUCLEUS A = H 7 NUCLEUS B = H 8
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4690
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.4766 0.8364 -0.6554
-4.9593 -2.3122 0.5454
3.3904 0.4452 -2.0231
Paramagnetic contribution to J (Hz):
-1.8073 -1.6477 1.2018
4.5994 1.5833 -0.3653
-3.1590 -0.2572 1.4082
Fermi-contact contribution to J (Hz):
10.6192 0.0000 0.0000
0.0000 10.6192 0.0000
0.0000 0.0000 10.6192
Spin-dipolar contribution to J (Hz):
0.1479 0.2813 -0.2005
-0.3815 -0.0139 -0.0831
0.2609 -0.0948 -0.0808
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2591 0.2203 -0.1454
0.2203 0.1150 0.0258
-0.1454 0.0258 0.1442
Total spin-spin coupling tensor J (Hz):
11.1773 -0.3097 0.2004
-0.5211 9.9914 0.1227
0.3469 0.1190 10.0677
Diagonalized JT*J matrix:
J[7,8](DSO) -3.653 -1.654 3.448 iso= -0.620
J[7,8](PSO) 2.520 1.174 -2.510 iso= 0.395
J[7,8](FC) 10.619 10.619 10.619 iso= 10.619
J[7,8](SD) 0.023 -0.142 0.173 iso= 0.018
J[7,8](SD/FC) 0.223 0.159 -0.382 iso= 0.000
--------------- --------------- --------------- ---------------
J[7,8](Total) 9.732 10.156 11.349 iso= 10.412
-----------------------------------------------------------
NUCLEUS A = H 7 NUCLEUS B = H 9
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8197
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.0353 1.0350 -0.7515
2.6285 -1.7216 -0.7359
-1.8633 -0.7082 -2.1843
Paramagnetic contribution to J (Hz):
1.1231 -0.9343 0.6773
-2.5186 1.5782 0.7397
1.7827 0.7122 2.0476
Fermi-contact contribution to J (Hz):
-0.8659 0.0000 0.0000
0.0000 -0.8659 0.0000
0.0000 0.0000 -0.8659
Spin-dipolar contribution to J (Hz):
0.0074 -0.0908 0.0632
0.0784 0.0107 -0.0113
-0.0550 -0.0083 0.0033
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1286 -0.2730 0.1984
-0.2730 -0.0041 0.2007
0.1984 0.2007 0.1325
Total spin-spin coupling tensor J (Hz):
-0.8993 -0.2630 0.1874
-0.0847 -1.0027 0.1932
0.0628 0.1964 -0.8667
Diagonalized JT*J matrix:
J[7,9](DSO) -2.711 -2.901 0.670 iso= -1.647
J[7,9](PSO) 2.576 2.833 -0.660 iso= 1.583
J[7,9](FC) -0.866 -0.866 -0.866 iso= -0.866
J[7,9](SD) -0.003 0.016 0.009 iso= 0.007
J[7,9](SD/FC) 0.276 0.142 -0.419 iso= -0.000
--------------- --------------- --------------- ---------------
J[7,9](Total) -0.728 -0.776 -1.265 iso= -0.923
-----------------------------------------------------------
NUCLEUS A = H 7 NUCLEUS B = H 10
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7869
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.5358 0.5225 -0.3968
-1.2194 -1.5148 0.1580
0.8188 0.1278 -1.4221
Paramagnetic contribution to J (Hz):
-0.3970 -0.5378 0.4041
1.2049 1.4987 -0.1872
-0.8121 -0.1570 1.3840
Fermi-contact contribution to J (Hz):
0.7662 0.0000 0.0000
0.0000 0.7662 0.0000
0.0000 0.0000 0.7662
Spin-dipolar contribution to J (Hz):
-0.0766 0.1884 -0.1300
-0.1859 -0.0559 0.0478
0.1315 0.0412 -0.0233
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2477 0.1765 -0.1174
0.1765 0.1308 -0.0269
-0.1174 -0.0269 0.1171
Total spin-spin coupling tensor J (Hz):
0.5807 0.3496 -0.2401
-0.0239 0.8249 -0.0084
0.0208 -0.0149 0.8219
Diagonalized JT*J matrix:
J[7,10](DSO) 0.550 -1.319 -1.633 iso= -0.800
J[7,10](PSO) -0.417 1.260 1.642 iso= 0.829
J[7,10](FC) 0.766 0.766 0.766 iso= 0.766
J[7,10](SD) -0.078 0.008 -0.085 iso= -0.052
J[7,10](SD/FC) -0.337 0.096 0.241 iso= 0.000
--------------- --------------- --------------- ---------------
J[7,10](Total) 0.485 0.812 0.930 iso= 0.742
-----------------------------------------------------------
NUCLEUS A = H 8 NUCLEUS B = H 9
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1390
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.8540 0.9429 -0.6394
1.0479 -0.2321 -3.1871
-0.7125 -3.1848 -2.5370
Paramagnetic contribution to J (Hz):
5.6092 -0.6953 0.4662
-0.8074 0.2079 3.0103
0.5442 3.0078 2.3918
Fermi-contact contribution to J (Hz):
12.0832 0.0000 0.0000
0.0000 12.0832 0.0000
0.0000 0.0000 12.0832
Spin-dipolar contribution to J (Hz):
-0.0176 -0.0449 0.0320
-0.0317 -0.0624 0.0631
0.0228 0.0633 -0.0174
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.4251 -0.4698 0.3447
-0.4698 0.1450 0.2147
0.3447 0.2147 0.2801
Total spin-spin coupling tensor J (Hz):
11.3956 -0.2671 0.2034
-0.2610 12.1415 0.1009
0.1992 0.1011 12.2008
Diagonalized JT*J matrix:
J[8,9](DSO) -3.873 0.019 -4.770 iso= -2.874
J[8,9](PSO) 3.888 -0.177 4.498 iso= 2.736
J[8,9](FC) 12.083 12.083 12.083 iso= 12.083
J[8,9](SD) -0.064 -0.061 0.027 iso= -0.032
J[8,9](SD/FC) -0.775 0.338 0.438 iso= -0.000
--------------- --------------- --------------- ---------------
J[8,9](Total) 11.259 12.202 12.276 iso= 11.913
-----------------------------------------------------------
NUCLEUS A = H 8 NUCLEUS B = H 10
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4762
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.1661 2.8915 -2.0450
-2.0463 0.3348 0.9431
1.4013 0.8571 1.0124
Paramagnetic contribution to J (Hz):
-2.3924 -2.7768 1.9449
2.2277 -0.7874 -0.8941
-1.5479 -0.8070 -1.4227
Fermi-contact contribution to J (Hz):
-0.6596 0.0000 0.0000
0.0000 -0.6596 0.0000
0.0000 0.0000 -0.6596
Spin-dipolar contribution to J (Hz):
0.0497 -0.1062 0.0729
0.1057 0.0231 -0.0267
-0.0746 -0.0232 0.0048
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.7138 0.1441 -0.1143
0.1441 -0.4377 0.2115
-0.1143 0.2115 -0.2762
Total spin-spin coupling tensor J (Hz):
0.8776 0.1526 -0.1415
0.4312 -1.5267 0.2338
-0.3355 0.2384 -1.3412
Diagonalized JT*J matrix:
J[8,10](DSO) 3.115 1.635 -0.236 iso= 1.504
J[8,10](PSO) -2.360 -2.013 -0.229 iso= -1.534
J[8,10](FC) -0.660 -0.660 -0.660 iso= -0.660
J[8,10](SD) 0.049 -0.013 0.041 iso= 0.026
J[8,10](SD/FC) 0.685 -0.131 -0.554 iso= 0.000
--------------- --------------- --------------- ---------------
J[8,10](Total) 0.828 -1.181 -1.637 iso= -0.663
-----------------------------------------------------------
NUCLEUS A = H 8 NUCLEUS B = H 11
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7244
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.6386 1.1600 -0.8121
1.1598 -0.5180 -0.8997
-0.8120 -0.8997 -1.1361
Paramagnetic contribution to J (Hz):
1.6633 -1.0944 0.7648
-1.0942 0.5278 0.8461
0.7647 0.8461 1.1089
Fermi-contact contribution to J (Hz):
0.1572 0.0000 0.0000
0.0000 0.1572 0.0000
0.0000 0.0000 0.1572
Spin-dipolar contribution to J (Hz):
0.0172 0.0019 -0.0012
0.0017 0.0143 0.0033
-0.0011 0.0033 0.0169
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2104 -0.0241 0.0225
-0.0241 0.1018 0.0109
0.0225 0.0109 0.1086
Total spin-spin coupling tensor J (Hz):
-0.0113 0.0434 -0.0261
0.0432 0.2831 -0.0394
-0.0259 -0.0394 0.2555
Diagonalized JT*J matrix:
J[8,11](DSO) -2.020 -1.778 0.505 iso= -1.098
J[8,11](PSO) 2.021 1.713 -0.434 iso= 1.100
J[8,11](FC) 0.157 0.157 0.157 iso= 0.157
J[8,11](SD) 0.016 0.019 0.013 iso= 0.016
J[8,11](SD/FC) -0.194 0.117 0.077 iso= -0.000
--------------- --------------- --------------- ---------------
J[8,11](Total) -0.019 0.228 0.319 iso= 0.176
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 10
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1067
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-4.7005 -2.7127 1.8882
-2.7122 -1.1262 -2.6416
1.8879 -2.6416 -3.1682
Paramagnetic contribution to J (Hz):
4.6397 2.4035 -1.6764
2.4032 0.6116 2.8034
-1.6762 2.8034 2.7612
Fermi-contact contribution to J (Hz):
15.5065 0.0000 0.0000
0.0000 15.5065 0.0000
0.0000 0.0000 15.5065
Spin-dipolar contribution to J (Hz):
0.3198 0.0502 -0.0416
0.0501 0.1274 -0.1102
-0.0416 -0.1103 0.0484
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-1.2741 0.2306 -0.1289
0.2306 0.7045 -0.1998
-0.1289 -0.1998 0.5700
Total spin-spin coupling tensor J (Hz):
14.4913 -0.0283 0.0412
-0.0283 15.8238 -0.1482
0.0412 -0.1483 15.7178
Diagonalized JT*J matrix:
J[9,10](DSO) -4.910 -4.979 0.893 iso= -2.998
J[9,10](PSO) 4.824 4.688 -1.500 iso= 2.671
J[9,10](FC) 15.506 15.506 15.506 iso= 15.506
J[9,10](SD) 0.324 -0.029 0.201 iso= 0.165
J[9,10](SD/FC) -1.255 0.427 0.829 iso= 0.000
--------------- --------------- --------------- ---------------
J[9,10](Total) 14.490 15.614 15.930 iso= 15.344
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 11
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4768
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.1649 -2.0463 1.4013
2.8903 0.3338 0.8569
-2.0441 0.9428 1.0113
Paramagnetic contribution to J (Hz):
-2.3917 2.2274 -1.5477
-2.7759 -0.7862 -0.8067
1.9442 -0.8938 -1.4214
Fermi-contact contribution to J (Hz):
-0.6591 0.0000 0.0000
0.0000 -0.6591 0.0000
0.0000 0.0000 -0.6591
Spin-dipolar contribution to J (Hz):
0.0496 0.1054 -0.0744
-0.1060 0.0232 -0.0232
0.0727 -0.0267 0.0049
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.7132 0.1437 -0.1140
0.1437 -0.4373 0.2112
-0.1140 0.2112 -0.2760
Total spin-spin coupling tensor J (Hz):
0.8770 0.4302 -0.3348
0.1521 -1.5256 0.2382
-0.1412 0.2336 -1.3404
Diagonalized JT*J matrix:
J[9,11](DSO) 3.095 1.634 -0.219 iso= 1.503
J[9,11](PSO) -2.347 -2.011 -0.241 iso= -1.533
J[9,11](FC) -0.659 -0.659 -0.659 iso= -0.659
J[9,11](SD) 0.050 -0.013 0.041 iso= 0.026
J[9,11](SD/FC) 0.689 -0.131 -0.558 iso= -0.000
--------------- --------------- --------------- ---------------
J[9,11](Total) 0.827 -1.180 -1.636 iso= -0.663
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7875
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.5352 -1.2197 0.8191
0.5213 -1.5150 0.1276
-0.3960 0.1577 -1.4225
Paramagnetic contribution to J (Hz):
-0.3965 1.2052 -0.8123
-0.5367 1.4989 -0.1568
0.4033 -0.1869 1.3844
Fermi-contact contribution to J (Hz):
0.7656 0.0000 0.0000
0.0000 0.7656 0.0000
0.0000 0.0000 0.7656
Spin-dipolar contribution to J (Hz):
-0.0768 -0.1857 0.1314
0.1882 -0.0560 0.0413
-0.1299 0.0478 -0.0233
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2474 0.1764 -0.1173
0.1764 0.1304 -0.0269
-0.1173 -0.0269 0.1169
Total spin-spin coupling tensor J (Hz):
0.5801 -0.0239 0.0208
0.3492 0.8239 -0.0148
-0.2398 -0.0083 0.8211
Diagonalized JT*J matrix:
J[9,12](DSO) 0.132 -1.319 -1.215 iso= -0.801
J[9,12](PSO) -0.027 1.261 1.253 iso= 0.829
J[9,12](FC) 0.766 0.766 0.766 iso= 0.766
J[9,12](SD) -0.081 0.008 -0.083 iso= -0.052
J[9,12](SD/FC) -0.304 0.096 0.208 iso= -0.000
--------------- --------------- --------------- ---------------
J[9,12](Total) 0.485 0.811 0.929 iso= 0.742
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6983
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.6471 -1.4366 0.9814
-1.2745 -1.2330 -0.4218
0.8688 -0.4192 -1.5914
Paramagnetic contribution to J (Hz):
0.7380 1.3768 -0.9424
1.2179 1.2464 0.3652
-0.8320 0.3627 1.5612
Fermi-contact contribution to J (Hz):
0.7700 0.0000 0.0000
0.0000 0.7700 0.0000
0.0000 0.0000 0.7700
Spin-dipolar contribution to J (Hz):
0.2041 0.0185 -0.0166
-0.0351 0.1465 -0.1036
0.0208 -0.1046 0.0698
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.5758 -0.1383 0.1083
-0.1383 0.3541 -0.1726
0.1083 -0.1726 0.2216
Total spin-spin coupling tensor J (Hz):
0.4891 -0.1797 0.1307
-0.2301 1.2840 -0.3328
0.1659 -0.3337 1.0311
Diagonalized JT*J matrix:
J[9,13](DSO) -1.436 -1.869 -0.166 iso= -1.157
J[9,13](PSO) 1.492 1.800 0.254 iso= 1.182
J[9,13](FC) 0.770 0.770 0.770 iso= 0.770
J[9,13](SD) 0.201 -0.003 0.222 iso= 0.140
J[9,13](SD/FC) -0.597 0.103 0.494 iso= -0.000
--------------- --------------- --------------- ---------------
J[9,13](Total) 0.430 0.801 1.573 iso= 0.935
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 11
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1388
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.8539 1.0496 -0.7137
0.9438 -0.2321 -3.1848
-0.6401 -3.1872 -2.5370
Paramagnetic contribution to J (Hz):
5.6091 -0.8088 0.5452
-0.6962 0.2078 3.0079
0.4668 3.0103 2.3918
Fermi-contact contribution to J (Hz):
12.0701 0.0000 0.0000
0.0000 12.0701 0.0000
0.0000 0.0000 12.0701
Spin-dipolar contribution to J (Hz):
-0.0177 -0.0315 0.0227
-0.0452 -0.0625 0.0634
0.0322 0.0632 -0.0175
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.4251 -0.4700 0.3449
-0.4700 0.1449 0.2149
0.3449 0.2149 0.2800
Total spin-spin coupling tensor J (Hz):
11.3824 -0.2608 0.1990
-0.2675 12.1283 0.1014
0.2037 0.1012 12.1874
Diagonalized JT*J matrix:
J[10,11](DSO) -3.868 0.014 -4.769 iso= -2.874
J[10,11](PSO) 3.883 -0.172 4.498 iso= 2.736
J[10,11](FC) 12.070 12.070 12.070 iso= 12.070
J[10,11](SD) -0.064 -0.061 0.027 iso= -0.033
J[10,11](SD/FC) -0.776 0.338 0.438 iso= -0.000
--------------- --------------- --------------- ---------------
J[10,11](Total) 11.246 12.189 12.263 iso= 11.899
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8189
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.0329 2.6294 -1.8639
1.0346 -1.7229 -0.7072
-0.7513 -0.7349 -2.1849
Paramagnetic contribution to J (Hz):
1.1209 -2.5193 1.7832
-0.9339 1.5794 0.7112
0.6771 0.7388 2.0482
Fermi-contact contribution to J (Hz):
-0.8640 0.0000 0.0000
0.0000 -0.8640 0.0000
0.0000 0.0000 -0.8640
Spin-dipolar contribution to J (Hz):
0.0075 0.0782 -0.0548
-0.0906 0.0108 -0.0083
0.0630 -0.0114 0.0034
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1290 -0.2727 0.1982
-0.2727 -0.0037 0.2009
0.1982 0.2009 0.1328
Total spin-spin coupling tensor J (Hz):
-0.8974 -0.0845 0.0627
-0.2625 -1.0004 0.1966
0.1870 0.1934 -0.8645
Diagonalized JT*J matrix:
J[10,12](DSO) -2.711 -3.149 0.919 iso= -1.647
J[10,12](PSO) 2.575 3.046 -0.873 iso= 1.583
J[10,12](FC) -0.864 -0.864 -0.864 iso= -0.864
J[10,12](SD) -0.003 0.017 0.008 iso= 0.007
J[10,12](SD/FC) 0.277 0.175 -0.451 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,12](Total) -0.726 -0.774 -1.262 iso= -0.921
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5363
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.8970 2.9502 -2.0867
-1.8181 0.0915 0.8497
1.2416 0.7682 0.7067
Paramagnetic contribution to J (Hz):
-2.1630 -2.8530 2.0001
2.0104 -0.5255 -0.8037
-1.3946 -0.7206 -1.1008
Fermi-contact contribution to J (Hz):
-0.7919 0.0000 0.0000
0.0000 -0.7919 0.0000
0.0000 0.0000 -0.7919
Spin-dipolar contribution to J (Hz):
0.0130 -0.1105 0.0766
0.1072 -0.0018 -0.0076
-0.0749 -0.0040 -0.0061
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.7005 0.1428 -0.1123
0.1428 -0.4459 0.2526
-0.1123 0.2526 -0.2543
Total spin-spin coupling tensor J (Hz):
0.6556 0.1294 -0.1222
0.4423 -1.6736 0.2909
-0.3401 0.2962 -1.4463
Diagonalized JT*J matrix:
J[10,13](DSO) 3.007 1.264 -0.576 iso= 1.232
J[10,13](PSO) -2.270 -1.628 0.108 iso= -1.263
J[10,13](FC) -0.792 -0.792 -0.792 iso= -0.792
J[10,13](SD) 0.011 -0.010 0.004 iso= 0.002
J[10,13](SD/FC) 0.691 -0.080 -0.610 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,13](Total) 0.648 -1.246 -1.867 iso= -0.821
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4693
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.4724 -4.9612 3.3917
0.8333 -2.3114 0.4435
-0.6532 0.5436 -2.0237
Paramagnetic contribution to J (Hz):
-1.8041 4.6006 -3.1599
-1.6453 1.5835 -0.2561
1.2001 -0.3641 1.4093
Fermi-contact contribution to J (Hz):
10.6204 0.0000 0.0000
0.0000 10.6204 0.0000
0.0000 0.0000 10.6204
Spin-dipolar contribution to J (Hz):
0.1471 -0.3815 0.2609
0.2812 -0.0143 -0.0943
-0.2005 -0.0828 -0.0809
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2590 0.2202 -0.1452
0.2202 0.1149 0.0262
-0.1452 0.0262 0.1442
Total spin-spin coupling tensor J (Hz):
11.1768 -0.5218 0.3475
-0.3106 9.9931 0.1193
0.2012 0.1230 10.0693
Diagonalized JT*J matrix:
J[11,12](DSO) -3.663 -1.655 3.456 iso= -0.621
J[11,12](PSO) 2.528 1.176 -2.516 iso= 0.396
J[11,12](FC) 10.620 10.620 10.620 iso= 10.620
J[11,12](SD) 0.021 -0.142 0.173 iso= 0.017
J[11,12](SD/FC) 0.226 0.159 -0.385 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,12](Total) 9.733 10.158 11.349 iso= 10.413
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1162
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-4.4681 -2.9341 2.0358
-2.3127 -1.5117 -2.5210
1.6025 -2.5109 -3.4553
Paramagnetic contribution to J (Hz):
4.4546 2.5662 -1.7839
2.0275 0.9606 2.7011
-1.4083 2.6922 3.0249
Fermi-contact contribution to J (Hz):
17.8254 0.0000 0.0000
0.0000 17.8254 0.0000
0.0000 0.0000 17.8254
Spin-dipolar contribution to J (Hz):
0.3768 0.1031 -0.0799
0.0189 0.1212 -0.1162
-0.0210 -0.1179 0.0374
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-1.3033 0.1251 -0.0546
0.1251 0.7217 -0.2004
-0.0546 -0.2004 0.5817
Total spin-spin coupling tensor J (Hz):
16.8855 -0.1398 0.1174
-0.1413 18.1172 -0.1365
0.1186 -0.1370 18.0141
Diagonalized JT*J matrix:
J[11,13](DSO) -5.232 -5.180 0.977 iso= -3.145
J[11,13](PSO) 5.102 4.880 -1.541 iso= 2.813
J[11,13](FC) 17.825 17.825 17.825 iso= 17.825
J[11,13](SD) 0.395 -0.045 0.186 iso= 0.178
J[11,13](SD/FC) -1.229 0.440 0.789 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,13](Total) 16.860 17.920 18.237 iso= 17.672
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8800
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-7.8573 0.1398 -0.0796
7.8086 0.5938 -5.3056
-5.4342 -5.1735 -3.1063
Paramagnetic contribution to J (Hz):
8.0510 -0.0200 -0.0285
-6.5887 0.5154 3.6536
4.5580 3.5405 3.0349
Fermi-contact contribution to J (Hz):
2.5778 0.0000 0.0000
0.0000 2.5778 0.0000
0.0000 0.0000 2.5778
Spin-dipolar contribution to J (Hz):
0.8256 -1.0402 0.7087
0.8755 0.3717 -0.3821
-0.6288 -0.3481 0.1017
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-2.0818 0.2044 -0.0457
0.2044 0.1554 2.4092
-0.0457 2.4092 1.9260
Total spin-spin coupling tensor J (Hz):
1.5153 -0.7160 0.5549
2.2998 4.2140 0.3751
-1.5507 0.4280 4.5342
Diagonalized JT*J matrix:
J[12,13](DSO) -8.289 -6.789 4.708 iso= -3.457
J[12,13](PSO) 8.403 5.569 -2.371 iso= 3.867
J[12,13](FC) 2.578 2.578 2.578 iso= 2.578
J[12,13](SD) 0.843 -0.151 0.607 iso= 0.433
J[12,13](SD/FC) -2.076 3.598 -1.522 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,13](Total) 1.458 4.805 4.000 iso= 3.421
-----------------------------------------------------------------------------
SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz)
-----------------------------------------------------------------------------
6 H 7 H 8 H 9 H 10 H 11 H
6 H 0.000 3.447 17.666 -0.821 0.935 0.000
7 H 3.447 0.000 10.412 -0.923 0.742 0.000
8 H 17.666 10.412 0.000 11.913 -0.663 0.176
9 H -0.821 -0.923 11.913 0.000 15.344 -0.663
10 H 0.935 0.742 -0.663 15.344 0.000 11.899
11 H 0.000 0.000 0.176 -0.663 11.899 0.000
12 H 0.000 0.000 0.000 0.742 -0.921 10.413
13 H 0.000 0.000 0.000 0.935 -0.821 17.672
12 H 13 H
6 H 0.000 0.000
7 H 0.000 0.000
8 H 0.000 0.000
9 H 0.742 0.935
10 H -0.921 -0.821
11 H 10.413 17.672
12 H 0.000 3.421
13 H 3.421 0.000
NMR spin-spin coupling calculation done in 1.9 sec
Maximum memory used throughout the entire PROP-calculation: 84.4 MB
--------------------------------
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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 ... 97.281 sec (= 1.621 min)
Startup calculation ... 4.238 sec (= 0.071 min) 4.4 %
SCF iterations ... 46.886 sec (= 0.781 min) 48.2 %
Property integrals ... 3.437 sec (= 0.057 min) 3.5 %
SCF Response ... 39.909 sec (= 0.665 min) 41.0 %
Property calculations ... 2.810 sec (= 0.047 min) 2.9 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 1 minutes 38 seconds 46 msec
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