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*****************
* O R C A *
*****************
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,#########################################, ''#####,
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,##################################################,,,,####,
,###########'''' ''''###############################
,#####'' ,,,,##########,,,, '''####''' '####
,##' ,,,,###########################,,, '##
' ,,###'''' '''############,,,
,,##'' '''############,,,, ,,,,,,###''
,#'' '''#######################'''
' ''''####''''
,#######, #######, ,#######, ##
,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
## ## ####### ## ,######, #####, #
'#, ,#' ## ## '#, ,#' ,# #, #, # #
'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
Program Version 6.1.0 - RELEASE -
(GIT: $679e74b$)
($2025-06-10 18:02:51 +0200$)
With contributions from (in alphabetic order):
[Max-Planck-Institut fuer Kohlenforschung]
Daniel Aravena : Magnetic Suceptibility
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Dmytro Bykov : pre 5.0 version of the SCF Hessian
Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Pauline Colinet : FMM embedding
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Ingolf Harden : AUTO-CI MPn and infrastructure
Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
Axel Koslowski : Symmetry handling
Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
Spencer Leger : CASSCF response
Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
Dimitrios Pantazis : SARC Basis sets
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
Petra Pikulova : Analytic Raman intensities
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Shashank Vittal Rao : ES-AILFT, MagRelax
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
Bernardo de Souza : ESD, SOC TD-DFT
Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
Van Anh Tran : RI-MP2 g-tensors
Willem Van den Heuvel : Paramagnetic NMR
Zikuan Wang : NOTCH, Electric field optimization
Frank Wennmohs : Technical directorship and infrastructure
Hang Xu : AUTO-CI-Response properties
[FACCTs GmbH]
Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
[Other institutions]
V. Asgeirsson : NEB
Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
Martin Brehm : Molecular dynamics
Ronald Cardenas : ETS/NOCV
Martina Colucci : COVALED
Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
Marvin Friede : D4 for Fr, Ra, Ac-Lr
Lars Goerigk : TD-DFT with DH, B97 family of functionals
Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
Waldemar Hujo : DFT-NL
H. Jonsson : NEB
Holger Kruse : gCP
Marcel Mueller : wB97X-3c, vDZP basis set
Hagen Neugebauer : wr2SCAN, Native XTB
Gianluca Regni : ADLD/ADEX
Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Frank Weinhold : gennbo (NPA and NBO analysis)
Simon Mueller : openCOSMO-RS
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
Liviu Ungur et al : ANISO software
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 7.0.0
For citations please refer to: https://libxc.gitlab.io
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Shared memory : Shared parallel matrices
BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED
Core in use : SapphireRapids
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Thu Aug 27 11:42:57 2026
* Host name: algochem-pc1
* Process ID: 27446
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,5}
***********************************
***************************************
The coordinates will be read from file: orca_opt.xyz
***************************************
Information: The global flag for NMR shieldings has been found
==>> will calculate the shieldings for all atoms in the system
================================================================================
----- Orbital basis set information -----
Your calculation utilizes the basis: pcSseg-3
F. Jensen, J. Chem. Theory Comput. 11, 132 (2015).
----- 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!
================================================================================
NOTE: Magnetic properties with GIAOs requested for meta-GGA functional
=> Setting %eprnmr tau = Dobson
================================================================================
INPUT FILE
================================================================================
NAME = orca_nmr.inp
| 1> !TPSS pcSseg-3 autoaux tightscf NMR
| 2>
| 3> %PAL NPROCS 10 END
| 4>
| 5> *xyzfile 0 1 orca_opt.xyz
| 6>
| 7> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -3.197463 -0.044722 -0.254296
C -2.340292 1.076090 -0.781326
C -0.876429 0.954148 -0.336921
C -0.365919 -0.485756 -0.484503
C 1.099528 -0.679851 -0.214143
C 1.986883 0.254419 0.208730
C 3.391443 -0.020267 0.468754
C 4.292620 0.896802 0.889815
C -1.210213 -1.437829 0.397697
C -2.687950 -1.167857 0.290383
H -4.292269 0.075735 -0.322678
H -2.758754 2.053678 -0.456199
H -2.403978 1.095895 -1.895039
H -0.785693 1.257876 0.729463
H -0.240841 1.651579 -0.920559
H -0.549564 -0.798637 -1.541586
H 1.470134 -1.712564 -0.361355
H 1.652353 1.294032 0.372443
H 3.723176 -1.062031 0.303839
H 4.000699 1.945585 1.065525
H 5.344814 0.631430 1.071664
H -0.883748 -1.342427 1.460254
H -0.996531 -2.494959 0.125173
H -3.372005 -1.940370 0.681519
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -6.042329 -0.084512 -0.480550
1 C 6.0000 0 12.011 -4.422511 2.033515 -1.476492
2 C 6.0000 0 12.011 -1.656211 1.803078 -0.636688
3 C 6.0000 0 12.011 -0.691487 -0.917946 -0.915578
4 C 6.0000 0 12.011 2.077807 -1.284732 -0.404672
5 C 6.0000 0 12.011 3.754665 0.480782 0.394443
6 C 6.0000 0 12.011 6.408898 -0.038299 0.885817
7 C 6.0000 0 12.011 8.111876 1.694710 1.681507
8 C 6.0000 0 12.011 -2.286971 -2.717103 0.751538
9 C 6.0000 0 12.011 -5.079489 -2.206930 0.548744
10 H 1.0000 0 1.008 -8.111213 0.143118 -0.609773
11 H 1.0000 0 1.008 -5.213290 3.880889 -0.862091
12 H 1.0000 0 1.008 -4.542860 2.070941 -3.581105
13 H 1.0000 0 1.008 -1.484745 2.377041 1.378485
14 H 1.0000 0 1.008 -0.455124 3.121032 -1.739604
15 H 1.0000 0 1.008 -1.038525 -1.509205 -2.913175
16 H 1.0000 0 1.008 2.778151 -3.236277 -0.682862
17 H 1.0000 0 1.008 3.122495 2.445366 0.703815
18 H 1.0000 0 1.008 7.035783 -2.006948 0.574172
19 H 1.0000 0 1.008 7.560225 3.676623 2.013550
20 H 1.0000 0 1.008 10.100235 1.193230 2.025151
21 H 1.0000 0 1.008 -1.670042 -2.536819 2.759480
22 H 1.0000 0 1.008 -1.883171 -4.714789 0.236543
23 H 1.0000 0 1.008 -6.372166 -3.666768 1.287884
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.506227832529 0.00000000 0.00000000
C 2 1 0 1.534685810894 112.48085213 0.00000000
C 3 2 1 1.534836941190 111.34386111 44.45374967
C 4 3 2 1.502764887943 115.35504059 173.73548713
C 5 4 3 1.356127170679 127.24327269 3.78494123
C 6 5 4 1.454597426360 123.88078788 178.97480842
C 7 6 5 1.352933073663 124.80667453 179.95165330
C 4 3 2 1.548403111520 109.91919494 299.42892446
C 1 2 3 1.348225106737 123.10531058 346.45957632
H 1 2 3 1.103533490388 117.49537270 166.32131323
H 2 1 3 1.111978556141 109.73810872 237.03173344
H 2 1 3 1.115708201543 109.26875763 122.69023961
H 3 2 1 1.112501036016 109.49190467 284.18234309
H 3 2 1 1.109511343137 110.12970634 167.26279246
H 4 3 2 1.117606583318 107.39351141 54.41737241
H 5 4 3 1.107030406334 115.02573663 182.33137224
H 6 5 4 1.104313115488 119.77352509 358.87464842
H 7 6 5 1.105674442234 116.16570961 359.90623831
H 8 7 6 1.102740973860 121.19353612 359.95118845
H 8 7 6 1.100274316169 121.66392114 179.94673347
H 9 4 3 1.115664965874 109.29867723 282.17024300
H 9 4 3 1.112408721918 109.87681763 167.48071828
H 10 1 2 1.103492160684 119.47960427 178.43958461
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.846358098770 0.00000000 0.00000000
C 2 1 0 2.900135884204 112.48085213 0.00000000
C 3 2 1 2.900421479074 111.34386111 44.45374967
C 4 3 2 2.839814081885 115.35504059 173.73548713
C 5 4 3 2.562708955353 127.24327269 3.78494123
C 6 5 4 2.748790770926 123.88078788 178.97480842
C 7 6 5 2.556672986747 124.80667453 179.95165330
C 4 3 2 2.926057825684 109.91919494 299.42892446
C 1 2 3 2.547776218609 123.10531058 346.45957632
H 1 2 3 2.085376076444 117.49537270 166.32131323
H 2 1 3 2.101334937899 109.73810872 237.03173344
H 2 1 3 2.108382946286 109.26875763 122.69023961
H 3 2 1 2.102322281773 109.49190467 284.18234309
H 3 2 1 2.096672581007 110.12970634 167.26279246
H 4 3 2 2.111970367938 107.39351141 54.41737241
H 5 4 3 2.091984289896 115.02573663 182.33137224
H 6 5 4 2.086849354369 119.77352509 358.87464842
H 7 6 5 2.089421889099 116.16570961 359.90623831
H 8 7 6 2.083878437249 121.19353612 359.95118845
H 8 7 6 2.079217129747 121.66392114 179.94673347
H 9 4 3 2.108301242712 109.29867723 282.17024300
H 9 4 3 2.102147833411 109.87681763 167.48071828
H 10 1 2 2.085297974621 119.47960427 178.43958461
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1}
Group 2 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
---------------------------------
AUXILIARY/C BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
----------------------------------
AUXILIARY/JK BASIS SET INFORMATION
----------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
---------------------------------
AUXILIARY/X BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 24
Number of basis functions ... 1182
Number of shells ... 354
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 ... 5178
# of shells in Aux-J ... 1218
Maximum angular momentum in Aux-J ... 5
Auxiliary J/K fitting basis ... AVAILABLE
# of basis functions in Aux-JK ... 5178
# of shells in Aux-JK ... 1218
Maximum angular momentum in Aux-JK ... 5
Auxiliary Correlation fitting basis ... AVAILABLE
# of basis functions in Aux-C ... 5178
# of shells in Aux-C ... 1218
Maximum angular momentum in Aux-C ... 5
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 354
=> 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 ... 62835
Shell pairs after pre-screening ... 47200
Total number of primitive shell pairs ... 156605
Primitive shell pairs kept ... 85160
la=0 lb=0: 4915 shell pairs
la=1 lb=0: 11572 shell pairs
la=1 lb=1: 6574 shell pairs
la=2 lb=0: 5803 shell pairs
la=2 lb=1: 6519 shell pairs
la=2 lb=2: 1654 shell pairs
la=3 lb=0: 2783 shell pairs
la=3 lb=1: 2994 shell pairs
la=3 lb=2: 1504 shell pairs
la=3 lb=3: 360 shell pairs
la=4 lb=0: 850 shell pairs
la=4 lb=1: 948 shell pairs
la=4 lb=2: 473 shell pairs
la=4 lb=3: 211 shell pairs
la=4 lb=4: 40 shell pairs
Checking whether 4 symmetric matrices of dimension 1182 fit in memory
:Max Core in MB = 4096.00
MB in use = 67.08
MB left = 4028.92
MB needed = 21.34
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.8 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.8 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.8 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 485.170528845765 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.733e-06
Time for diagonalization ... 0.105 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.064 sec
Total time needed ... 0.176 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 ... 109696
Total number of batches ... 1727
Average number of points per batch ... 63
Average number of grid points per atom ... 4571
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: 123.2 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 .... TPSS
Correlation Functional Correlation .... TPSS
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 5.000000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 5178
General Settings:
Integral files IntName .... orca_nmr
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 74
Basis Dimension Dim .... 1182
Nuclear Repulsion ENuc .... 485.1705288458 Eh
Convergence Acceleration:
AO-DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
MO-DIIS CNVKDIIS .... off
Trust-Rad. Augm. Hess. CNVTRAH .... auto
Auto Start mean grad. ratio tolernc. .... 1.125000
Auto Start start iteration .... 50
Auto Start num. interpolation iter. .... 10
Max. Number of Micro iterations .... 24
Max. Number of Macro iterations .... Maxiter - #DIIS iter
Number of Davidson start vectors .... 2
Converg. threshold (grad. norm) .... 1.000e-05
Grad. Scal. Fac. for Micro threshold .... 0.100
Minimum threshold for Micro iter. .... 1.000e-02
NR start threshold (gradient norm) .... 1.000e-04
Initial trust radius .... 0.400
Minimum AH scaling param. (alpha) .... 1.000
Maximum AH scaling param. (alpha) .... 1000.000
Quad. conv. algorithm .... NR
White noise on init. David. guess .... on
Maximum white noise .... 0.010
Pseudo random numbers .... off
Inactive MOs .... canonical
Orbital update algorithm .... Taylor
Preconditioner .... Diag
Full preconditioner red. dimension .... 250
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Hessian update SOSCFHessUp .... L-BFGS
Autom. constraints SOSCFAutoConstrain .... off
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... SHARK and LIBINT hybrid scheme
Reset frequency DirectResetFreq .... 20
Integral Threshold Thresh .... 2.500e-11 Eh
Primitive CutOff TCut .... 2.500e-12 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-08 Eh
1-El. energy change .... 1.000e-05 Eh
Orbital Gradient TolG .... 1.000e-05
Orbital Rotation angle TolX .... 1.000e-05
DIIS Error TolErr .... 5.000e-07
------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities ... done
Calculating cut-offs ... done
Initializing the effective Hamiltonian ... done
Setting up the integral package (SHARK) ... done
Starting the Coulomb interaction ... done ( 0.4 sec)
Making the grid ... done ( 0.1 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.2 sec)
promolecular density results
# of electrons = 73.982614980
EX = -55.183017043
EC = -2.410881154
EX+EC = -57.593898197
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 ( 1.0 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
Finished Guess after 1.7 sec
Maximum memory used throughout the entire GUESS-calculation: 116.9 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 -389.4111730456544933 0.00e+00 1.02e-03 2.06e-02 1.50e-01 0.700 5.4
2 -389.5378597900523232 -1.27e-01 7.64e-04 1.47e-02 7.17e-02 0.700 4.9
***Turning on AO-DIIS***
3 -389.5858961382436405 -4.80e-02 4.16e-04 9.07e-03 2.48e-02 0.700 4.9
4 -389.6135805386736024 -2.77e-02 9.15e-04 2.77e-02 1.46e-02 0.000 4.4
5 -389.6748585369513762 -6.13e-02 1.12e-04 2.34e-03 5.97e-03 0.000 4.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -389.6753573801266270 -4.99e-04 4.47e-05 8.20e-04 1.21e-03 4.2
*** Restarting incremental Fock matrix formation ***
7 -389.6753885518699576 -3.12e-05 4.42e-05 8.76e-04 2.57e-04 4.4
8 -389.6753861058322741 2.45e-06 1.60e-05 5.74e-04 8.56e-04 3.5
9 -389.6753923404332340 -6.23e-06 1.63e-05 3.65e-04 3.35e-04 3.5
10 -389.6753919446263694 3.96e-07 4.63e-06 2.32e-04 1.71e-04 3.5
11 -389.6753935957315775 -1.65e-06 5.23e-06 1.16e-04 8.67e-05 3.4
12 -389.6753933700412631 2.26e-07 2.37e-06 5.80e-05 1.26e-04 3.5
13 -389.6753937422241165 -3.72e-07 1.74e-06 6.72e-05 8.86e-06 3.4
14 -389.6753935974080036 1.45e-07 9.72e-07 3.76e-05 1.73e-05 3.2
15 -389.6753938509240811 -2.54e-07 2.00e-06 8.53e-05 6.77e-06 3.1
16 -389.6753938180384580 3.29e-08 1.04e-06 4.85e-05 1.17e-05 3.1
17 -389.6753936655450730 1.52e-07 2.16e-06 8.68e-05 9.97e-07 3.0
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 17 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.67539378046848 Eh -10603.60654 eV
Components:
Nuclear Repulsion : 485.17052884576498 Eh 13202.16127 eV
Electronic Energy : -874.84592262623346 Eh -23805.76782 eV
One Electron Energy: -1485.18957977889772 Eh -40414.06308 eV
Two Electron Energy: 610.34365715266426 Eh 16608.29526 eV
Virial components:
Potential Energy : -777.11535443877438 Eh -21146.38386 eV
Kinetic Energy : 387.43996065830595 Eh 10542.77731 eV
Virial Ratio : 2.00576975363709
DFT components:
N(Alpha) : 37.000034540790 electrons
N(Beta) : 37.000034540790 electrons
N(Total) : 74.000069081581 electrons
E(X) : -57.119026012175 Eh
E(C) : -2.411121291518 Eh
E(XC) : -59.530147303694 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.5249e-07 Tolerance : 1.0000e-08
Last MAX-Density change ... 8.6777e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.1560e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.2117e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 9.9726e-07 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.5064e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -10.002377 -272.1785
1 2.0000 -9.996523 -272.0192
2 2.0000 -9.996225 -272.0111
3 2.0000 -9.994966 -271.9768
4 2.0000 -9.994630 -271.9677
5 2.0000 -9.991908 -271.8937
6 2.0000 -9.990946 -271.8675
7 2.0000 -9.987237 -271.7665
8 2.0000 -9.986795 -271.7545
9 2.0000 -9.986524 -271.7471
10 2.0000 -0.783633 -21.3237
11 2.0000 -0.744133 -20.2489
12 2.0000 -0.705192 -19.1893
13 2.0000 -0.687801 -18.7160
14 2.0000 -0.654347 -17.8057
15 2.0000 -0.578572 -15.7437
16 2.0000 -0.569822 -15.5056
17 2.0000 -0.522455 -14.2167
18 2.0000 -0.498334 -13.5603
19 2.0000 -0.471067 -12.8184
20 2.0000 -0.449126 -12.2213
21 2.0000 -0.422502 -11.4969
22 2.0000 -0.413499 -11.2519
23 2.0000 -0.388060 -10.5596
24 2.0000 -0.386237 -10.5100
25 2.0000 -0.368286 -10.0216
26 2.0000 -0.352385 -9.5889
27 2.0000 -0.346413 -9.4264
28 2.0000 -0.343583 -9.3494
29 2.0000 -0.339168 -9.2292
30 2.0000 -0.310059 -8.4371
31 2.0000 -0.299718 -8.1557
32 2.0000 -0.285669 -7.7734
33 2.0000 -0.282316 -7.6822
34 2.0000 -0.276019 -7.5109
35 2.0000 -0.216460 -5.8902
36 2.0000 -0.200945 -5.4680
37 0.0000 -0.056782 -1.5451
38 0.0000 -0.018389 -0.5004
39 0.0000 -0.005278 -0.1436
40 0.0000 0.002625 0.0714
41 0.0000 0.011032 0.3002
42 0.0000 0.012752 0.3470
43 0.0000 0.020287 0.5520
44 0.0000 0.022713 0.6181
45 0.0000 0.026779 0.7287
46 0.0000 0.043264 1.1773
47 0.0000 0.044118 1.2005
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.181531
1 C : -0.203085
2 C : -0.270366
3 C : -0.126914
4 C : -0.156099
5 C : -0.047079
6 C : -0.066691
7 C : -0.265062
8 C : -0.102981
9 C : -0.181463
10 H : 0.116676
11 H : 0.116086
12 H : 0.122598
13 H : 0.148179
14 H : 0.136626
15 H : 0.140105
16 H : 0.101800
17 H : 0.058414
18 H : 0.079169
19 H : 0.101638
20 H : 0.117944
21 H : 0.128519
22 H : 0.119846
23 H : 0.113671
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.253213 s : 3.253213
pz : 0.951932 p : 2.835260
px : 0.985095
py : 0.898234
dz2 : 0.017483 d : 0.084188
dxz : 0.006495
dyz : 0.015534
dx2y2 : 0.036187
dxy : 0.008489
f0 : 0.000536 f : 0.008289
f+1 : 0.000868
f-1 : 0.001432
f+2 : 0.000912
f-2 : 0.001211
f+3 : 0.001314
f-3 : 0.002017
g0 : 0.000050 g : 0.000581
g+1 : 0.000015
g-1 : 0.000038
g+2 : 0.000047
g-2 : 0.000069
g+3 : 0.000095
g-3 : 0.000050
g+4 : 0.000117
g-4 : 0.000098
1 C s : 3.289915 s : 3.289915
pz : 1.000308 p : 2.805175
px : 0.861076
py : 0.943790
dz2 : 0.033692 d : 0.100505
dxz : 0.014610
dyz : 0.010610
dx2y2 : 0.017970
dxy : 0.023622
f0 : 0.000772 f : 0.007025
f+1 : 0.000986
f-1 : 0.000670
f+2 : 0.001061
f-2 : 0.000920
f+3 : 0.001060
f-3 : 0.001555
g0 : 0.000095 g : 0.000465
g+1 : 0.000043
g-1 : 0.000043
g+2 : 0.000025
g-2 : 0.000021
g+3 : 0.000053
g-3 : 0.000027
g+4 : 0.000067
g-4 : 0.000092
2 C s : 3.317038 s : 3.317038
pz : 1.067947 p : 2.840231
px : 0.866346
py : 0.905937
dz2 : 0.027937 d : 0.105313
dxz : 0.018052
dyz : 0.020170
dx2y2 : 0.010921
dxy : 0.028234
f0 : 0.000971 f : 0.007330
f+1 : 0.000873
f-1 : 0.000641
f+2 : 0.001009
f-2 : 0.000860
f+3 : 0.001164
f-3 : 0.001812
g0 : 0.000067 g : 0.000455
g+1 : 0.000037
g-1 : 0.000061
g+2 : 0.000042
g-2 : 0.000019
g+3 : 0.000045
g-3 : 0.000024
g+4 : 0.000085
g-4 : 0.000074
3 C s : 3.417123 s : 3.417123
pz : 0.993481 p : 2.578749
px : 0.759430
py : 0.825838
dz2 : 0.034039 d : 0.121354
dxz : 0.021368
dyz : 0.023801
dx2y2 : 0.021148
dxy : 0.020997
f0 : 0.001147 f : 0.009155
f+1 : 0.001104
f-1 : 0.001102
f+2 : 0.001432
f-2 : 0.000812
f+3 : 0.001450
f-3 : 0.002109
g0 : 0.000058 g : 0.000533
g+1 : 0.000053
g-1 : 0.000069
g+2 : 0.000046
g-2 : 0.000037
g+3 : 0.000058
g-3 : 0.000034
g+4 : 0.000090
g-4 : 0.000087
4 C s : 3.304411 s : 3.304411
pz : 0.944586 p : 2.767328
px : 0.861432
py : 0.961310
dz2 : 0.012514 d : 0.075450
dxz : 0.022366
dyz : 0.007028
dx2y2 : 0.012060
dxy : 0.021481
f0 : 0.000722 f : 0.008354
f+1 : 0.001101
f-1 : 0.000837
f+2 : 0.000997
f-2 : 0.000906
f+3 : 0.001553
f-3 : 0.002239
g0 : 0.000043 g : 0.000556
g+1 : 0.000033
g-1 : 0.000019
g+2 : 0.000028
g-2 : 0.000069
g+3 : 0.000072
g-3 : 0.000044
g+4 : 0.000112
g-4 : 0.000135
5 C s : 3.215875 s : 3.215875
pz : 0.941054 p : 2.742759
px : 0.844182
py : 0.957524
dz2 : 0.010009 d : 0.079912
dxz : 0.022117
dyz : 0.007613
dx2y2 : 0.023291
dxy : 0.016883
f0 : 0.000797 f : 0.007952
f+1 : 0.001011
f-1 : 0.000847
f+2 : 0.000930
f-2 : 0.000778
f+3 : 0.001459
f-3 : 0.002130
g0 : 0.000038 g : 0.000581
g+1 : 0.000036
g-1 : 0.000020
g+2 : 0.000029
g-2 : 0.000071
g+3 : 0.000073
g-3 : 0.000054
g+4 : 0.000120
g-4 : 0.000139
6 C s : 3.187588 s : 3.187588
pz : 0.931814 p : 2.785734
px : 0.902608
py : 0.951312
dz2 : 0.009812 d : 0.084670
dxz : 0.024045
dyz : 0.008192
dx2y2 : 0.020470
dxy : 0.022151
f0 : 0.000774 f : 0.008105
f+1 : 0.001057
f-1 : 0.000841
f+2 : 0.000999
f-2 : 0.000777
f+3 : 0.001644
f-3 : 0.002012
g0 : 0.000040 g : 0.000594
g+1 : 0.000036
g-1 : 0.000021
g+2 : 0.000030
g-2 : 0.000072
g+3 : 0.000073
g-3 : 0.000057
g+4 : 0.000122
g-4 : 0.000143
7 C s : 3.249456 s : 3.249456
pz : 0.971000 p : 2.948174
px : 1.000697
py : 0.976477
dz2 : 0.007624 d : 0.061417
dxz : 0.007761
dyz : 0.006602
dx2y2 : 0.026087
dxy : 0.013342
f0 : 0.000537 f : 0.005558
f+1 : 0.000837
f-1 : 0.000824
f+2 : 0.000460
f-2 : 0.000781
f+3 : 0.000958
f-3 : 0.001161
g0 : 0.000034 g : 0.000457
g+1 : 0.000021
g-1 : 0.000020
g+2 : 0.000014
g-2 : 0.000064
g+3 : 0.000051
g-3 : 0.000050
g+4 : 0.000091
g-4 : 0.000113
8 C s : 3.226316 s : 3.226316
pz : 0.991203 p : 2.764265
px : 0.824690
py : 0.948371
dz2 : 0.034782 d : 0.104781
dxz : 0.019227
dyz : 0.004847
dx2y2 : 0.029240
dxy : 0.016686
f0 : 0.000853 f : 0.007161
f+1 : 0.001097
f-1 : 0.000677
f+2 : 0.001124
f-2 : 0.000867
f+3 : 0.001138
f-3 : 0.001405
g0 : 0.000048 g : 0.000458
g+1 : 0.000074
g-1 : 0.000043
g+2 : 0.000043
g-2 : 0.000030
g+3 : 0.000040
g-3 : 0.000037
g+4 : 0.000068
g-4 : 0.000075
9 C s : 3.261453 s : 3.261453
pz : 0.962817 p : 2.825927
px : 0.921363
py : 0.941747
dz2 : 0.009906 d : 0.085149
dxz : 0.021126
dyz : 0.011784
dx2y2 : 0.009451
dxy : 0.032881
f0 : 0.000909 f : 0.008352
f+1 : 0.000647
f-1 : 0.001084
f+2 : 0.001354
f-2 : 0.000937
f+3 : 0.001436
f-3 : 0.001985
g0 : 0.000043 g : 0.000581
g+1 : 0.000034
g-1 : 0.000034
g+2 : 0.000049
g-2 : 0.000050
g+3 : 0.000097
g-3 : 0.000052
g+4 : 0.000119
g-4 : 0.000103
10 H s : 0.835864 s : 0.835864
pz : 0.015899 p : 0.042555
px : 0.015688
py : 0.010968
dz2 : 0.000597 d : 0.004825
dxz : 0.001261
dyz : 0.000095
dx2y2 : 0.001448
dxy : 0.001423
f0 : 0.000000 f : 0.000080
f+1 : 0.000031
f-1 : 0.000000
f+2 : -0.000000
f-2 : 0.000000
f+3 : 0.000048
f-3 : -0.000000
11 H s : 0.837613 s : 0.837613
pz : 0.014011 p : 0.040522
px : 0.013561
py : 0.012950
dz2 : 0.000931 d : 0.005692
dxz : 0.000311
dyz : 0.001221
dx2y2 : 0.001667
dxy : 0.001562
f0 : 0.000012 f : 0.000087
f+1 : 0.000002
f-1 : 0.000010
f+2 : 0.000009
f-2 : 0.000010
f+3 : 0.000035
f-3 : 0.000008
12 H s : 0.830137 s : 0.830137
pz : 0.011009 p : 0.041668
px : 0.013680
py : 0.016978
dz2 : 0.001415 d : 0.005513
dxz : 0.001937
dyz : 0.001923
dx2y2 : 0.000141
dxy : 0.000097
f0 : 0.000076 f : 0.000085
f+1 : 0.000003
f-1 : 0.000004
f+2 : 0.000001
f-2 : 0.000000
f+3 : 0.000000
f-3 : 0.000000
13 H s : 0.803544 s : 0.803544
pz : 0.011959 p : 0.042892
px : 0.014578
py : 0.016355
dz2 : 0.001297 d : 0.005305
dxz : 0.001699
dyz : 0.001704
dx2y2 : 0.000417
dxy : 0.000188
f0 : 0.000045 f : 0.000081
f+1 : 0.000003
f-1 : 0.000028
f+2 : 0.000003
f-2 : 0.000001
f+3 : 0.000000
f-3 : 0.000000
14 H s : 0.820698 s : 0.820698
pz : 0.009867 p : 0.037113
px : 0.013792
py : 0.013454
dz2 : 0.001226 d : 0.005479
dxz : 0.000807
dyz : 0.000711
dx2y2 : 0.001630
dxy : 0.001106
f0 : 0.000017 f : 0.000084
f+1 : 0.000002
f-1 : 0.000002
f+2 : -0.000001
f-2 : 0.000043
f+3 : 0.000013
f-3 : 0.000009
15 H s : 0.804658 s : 0.804658
pz : 0.017889 p : 0.048893
px : 0.015407
py : 0.015596
dz2 : 0.001898 d : 0.006264
dxz : 0.001750
dyz : 0.001798
dx2y2 : 0.000610
dxy : 0.000208
f0 : 0.000038 f : 0.000080
f+1 : 0.000010
f-1 : 0.000027
f+2 : 0.000003
f-2 : 0.000001
f+3 : 0.000000
f-3 : 0.000000
16 H s : 0.849082 s : 0.849082
pz : 0.016456 p : 0.043944
px : 0.012343
py : 0.015145
dz2 : 0.000630 d : 0.005092
dxz : 0.000195
dyz : 0.001232
dx2y2 : 0.001397
dxy : 0.001638
f0 : 0.000004 f : 0.000082
f+1 : 0.000003
f-1 : 0.000024
f+2 : 0.000003
f-2 : 0.000002
f+3 : 0.000037
f-3 : 0.000009
17 H s : 0.886509 s : 0.886509
pz : 0.016610 p : 0.049377
px : 0.014424
py : 0.018343
dz2 : 0.000691 d : 0.005617
dxz : 0.000261
dyz : 0.001212
dx2y2 : 0.001653
dxy : 0.001800
f0 : 0.000004 f : 0.000083
f+1 : 0.000002
f-1 : 0.000024
f+2 : 0.000004
f-2 : 0.000002
f+3 : 0.000032
f-3 : 0.000014
18 H s : 0.868952 s : 0.868952
pz : 0.016376 p : 0.046539
px : 0.012290
py : 0.017874
dz2 : 0.000659 d : 0.005260
dxz : 0.000207
dyz : 0.001223
dx2y2 : 0.001344
dxy : 0.001829
f0 : 0.000004 f : 0.000080
f+1 : 0.000002
f-1 : 0.000023
f+2 : 0.000004
f-2 : 0.000002
f+3 : 0.000031
f-3 : 0.000014
19 H s : 0.848416 s : 0.848416
pz : 0.017506 p : 0.045327
px : 0.011686
py : 0.016135
dz2 : 0.000539 d : 0.004533
dxz : 0.000102
dyz : 0.001283
dx2y2 : 0.001242
dxy : 0.001367
f0 : 0.000005 f : 0.000086
f+1 : 0.000002
f-1 : 0.000024
f+2 : 0.000006
f-2 : 0.000002
f+3 : 0.000026
f-3 : 0.000022
20 H s : 0.832801 s : 0.832801
pz : 0.018027 p : 0.044725
px : 0.015642
py : 0.011055
dz2 : 0.000546 d : 0.004443
dxz : 0.001283
dyz : 0.000082
dx2y2 : 0.001192
dxy : 0.001340
f0 : 0.000006 f : 0.000087
f+1 : 0.000024
f-1 : 0.000001
f+2 : 0.000007
f-2 : 0.000002
f+3 : 0.000026
f-3 : 0.000022
21 H s : 0.821287 s : 0.821287
pz : 0.014206 p : 0.044490
px : 0.014441
py : 0.015844
dz2 : 0.001663 d : 0.005619
dxz : 0.001687
dyz : 0.001672
dx2y2 : 0.000439
dxy : 0.000158
f0 : 0.000042 f : 0.000085
f+1 : 0.000033
f-1 : 0.000006
f+2 : 0.000004
f-2 : 0.000000
f+3 : 0.000000
f-3 : 0.000000
22 H s : 0.833266 s : 0.833266
pz : 0.013353 p : 0.041159
px : 0.014420
py : 0.013386
dz2 : 0.000822 d : 0.005644
dxz : 0.000146
dyz : 0.001467
dx2y2 : 0.001440
dxy : 0.001768
f0 : 0.000009 f : 0.000086
f+1 : 0.000001
f-1 : 0.000016
f+2 : 0.000014
f-2 : 0.000001
f+3 : 0.000015
f-3 : 0.000030
23 H s : 0.838570 s : 0.838570
pz : 0.016379 p : 0.042855
px : 0.012415
py : 0.014061
dz2 : 0.000788 d : 0.004824
dxz : 0.000596
dyz : 0.000861
dx2y2 : 0.001338
dxy : 0.001240
f0 : 0.000016 f : 0.000080
f+1 : 0.000001
f-1 : 0.000003
f+2 : -0.000001
f-2 : 0.000029
f+3 : 0.000022
f-3 : 0.000010
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : 0.086344
1 C : 0.096190
2 C : 0.114685
3 C : -0.052788
4 C : 0.112433
5 C : 0.054944
6 C : 0.034090
7 C : 0.228870
8 C : 0.102802
9 C : 0.088840
10 H : -0.077170
11 H : -0.049955
12 H : -0.048265
13 H : -0.039248
14 H : -0.046348
15 H : -0.030868
16 H : -0.066416
17 H : -0.071428
18 H : -0.071347
19 H : -0.098937
20 H : -0.101400
21 H : -0.042622
22 H : -0.045142
23 H : -0.077263
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.557501 s : 2.557501
pz : 0.823474 p : 2.753606
px : 0.970112
py : 0.960021
dz2 : 0.080102 d : 0.546622
dxz : 0.045039
dyz : 0.100301
dx2y2 : 0.191228
dxy : 0.129952
f0 : 0.003080 f : 0.053038
f+1 : 0.005695
f-1 : 0.005221
f+2 : 0.006580
f-2 : 0.008183
f+3 : 0.010333
f-3 : 0.013945
g0 : 0.000464 g : 0.002888
g+1 : 0.000197
g-1 : 0.000190
g+2 : 0.000279
g-2 : 0.000262
g+3 : 0.000357
g-3 : 0.000397
g+4 : 0.000495
g-4 : 0.000246
1 C s : 2.494477 s : 2.494477
pz : 0.937492 p : 2.763672
px : 0.896588
py : 0.929593
dz2 : 0.152321 d : 0.583292
dxz : 0.091649
dyz : 0.060901
dx2y2 : 0.135376
dxy : 0.143045
f0 : 0.010195 f : 0.060528
f+1 : 0.007168
f-1 : 0.004860
f+2 : 0.009087
f-2 : 0.008225
f+3 : 0.010079
f-3 : 0.010915
g0 : 0.000344 g : 0.001841
g+1 : 0.000077
g-1 : 0.000072
g+2 : 0.000179
g-2 : 0.000190
g+3 : 0.000230
g-3 : 0.000203
g+4 : 0.000155
g-4 : 0.000391
2 C s : 2.486080 s : 2.486080
pz : 0.944611 p : 2.753573
px : 0.904201
py : 0.904761
dz2 : 0.119796 d : 0.584034
dxz : 0.090420
dyz : 0.102988
dx2y2 : 0.123444
dxy : 0.147387
f0 : 0.008844 f : 0.059845
f+1 : 0.006325
f-1 : 0.006244
f+2 : 0.008008
f-2 : 0.008733
f+3 : 0.009282
f-3 : 0.012409
g0 : 0.000175 g : 0.001784
g+1 : 0.000078
g-1 : 0.000255
g+2 : 0.000203
g-2 : 0.000105
g+3 : 0.000231
g-3 : 0.000150
g+4 : 0.000342
g-4 : 0.000246
3 C s : 2.495165 s : 2.495165
pz : 0.927967 p : 2.752223
px : 0.919530
py : 0.904725
dz2 : 0.160442 d : 0.729282
dxz : 0.107577
dyz : 0.121067
dx2y2 : 0.181307
dxy : 0.158889
f0 : 0.009585 f : 0.073768
f+1 : 0.008378
f-1 : 0.009404
f+2 : 0.010941
f-2 : 0.008388
f+3 : 0.011933
f-3 : 0.015138
g0 : 0.000167 g : 0.002350
g+1 : 0.000233
g-1 : 0.000319
g+2 : 0.000191
g-2 : 0.000220
g+3 : 0.000273
g-3 : 0.000208
g+4 : 0.000380
g-4 : 0.000359
4 C s : 2.553323 s : 2.553323
pz : 0.783232 p : 2.730830
px : 0.964486
py : 0.983112
dz2 : 0.058513 d : 0.547617
dxz : 0.107314
dyz : 0.039988
dx2y2 : 0.187478
dxy : 0.154324
f0 : 0.003403 f : 0.052927
f+1 : 0.005321
f-1 : 0.003801
f+2 : 0.006898
f-2 : 0.006282
f+3 : 0.012483
f-3 : 0.014739
g0 : 0.000378 g : 0.002870
g+1 : 0.000251
g-1 : 0.000178
g+2 : 0.000277
g-2 : 0.000343
g+3 : 0.000303
g-3 : 0.000257
g+4 : 0.000267
g-4 : 0.000616
5 C s : 2.553800 s : 2.553800
pz : 0.811460 p : 2.777679
px : 0.983945
py : 0.982274
dz2 : 0.056965 d : 0.555783
dxz : 0.100773
dyz : 0.041165
dx2y2 : 0.196428
dxy : 0.160452
f0 : 0.003380 f : 0.054852
f+1 : 0.004789
f-1 : 0.003885
f+2 : 0.006921
f-2 : 0.006646
f+3 : 0.013283
f-3 : 0.015948
g0 : 0.000360 g : 0.002941
g+1 : 0.000272
g-1 : 0.000201
g+2 : 0.000274
g-2 : 0.000332
g+3 : 0.000299
g-3 : 0.000278
g+4 : 0.000320
g-4 : 0.000606
6 C s : 2.566046 s : 2.566046
pz : 0.800899 p : 2.772094
px : 0.985019
py : 0.986176
dz2 : 0.057786 d : 0.570958
dxz : 0.108368
dyz : 0.040188
dx2y2 : 0.203740
dxy : 0.160875
f0 : 0.003244 f : 0.053897
f+1 : 0.004692
f-1 : 0.003869
f+2 : 0.006973
f-2 : 0.006578
f+3 : 0.013626
f-3 : 0.014914
g0 : 0.000373 g : 0.002916
g+1 : 0.000274
g-1 : 0.000197
g+2 : 0.000274
g-2 : 0.000332
g+3 : 0.000307
g-3 : 0.000257
g+4 : 0.000312
g-4 : 0.000588
7 C s : 2.575719 s : 2.575719
pz : 0.810831 p : 2.792447
px : 0.994396
py : 0.987220
dz2 : 0.032994 d : 0.363761
dxz : 0.036132
dyz : 0.035672
dx2y2 : 0.173199
dxy : 0.085764
f0 : 0.002117 f : 0.036892
f+1 : 0.003378
f-1 : 0.003279
f+2 : 0.003095
f-2 : 0.006012
f+3 : 0.009304
f-3 : 0.009707
g0 : 0.000321 g : 0.002311
g+1 : 0.000192
g-1 : 0.000186
g+2 : 0.000200
g-2 : 0.000293
g+3 : 0.000232
g-3 : 0.000255
g+4 : 0.000159
g-4 : 0.000474
8 C s : 2.492602 s : 2.492602
pz : 0.924914 p : 2.759746
px : 0.910724
py : 0.924108
dz2 : 0.147639 d : 0.582779
dxz : 0.112700
dyz : 0.053239
dx2y2 : 0.162780
dxy : 0.106421
f0 : 0.008966 f : 0.060236
f+1 : 0.009180
f-1 : 0.005469
f+2 : 0.008856
f-2 : 0.007274
f+3 : 0.008665
f-3 : 0.011827
g0 : 0.000124 g : 0.001835
g+1 : 0.000347
g-1 : 0.000127
g+2 : 0.000118
g-2 : 0.000179
g+3 : 0.000205
g-3 : 0.000206
g+4 : 0.000231
g-4 : 0.000298
9 C s : 2.557046 s : 2.557046
pz : 0.831759 p : 2.753449
px : 0.943636
py : 0.978054
dz2 : 0.053489 d : 0.544779
dxz : 0.102898
dyz : 0.064228
dx2y2 : 0.137334
dxy : 0.186830
f0 : 0.005091 f : 0.052995
f+1 : 0.003735
f-1 : 0.003470
f+2 : 0.009629
f-2 : 0.006198
f+3 : 0.010344
f-3 : 0.014528
g0 : 0.000384 g : 0.002890
g+1 : 0.000348
g-1 : 0.000205
g+2 : 0.000213
g-2 : 0.000152
g+3 : 0.000418
g-3 : 0.000380
g+4 : 0.000530
g-4 : 0.000261
10 H s : 0.778100 s : 0.778100
pz : 0.062533 p : 0.234347
px : 0.117648
py : 0.054166
dz2 : 0.005745 d : 0.063038
dxz : 0.018895
dyz : 0.000531
dx2y2 : 0.016977
dxy : 0.020890
f0 : 0.000195 f : 0.001685
f+1 : 0.000213
f-1 : 0.000037
f+2 : 0.000314
f-2 : 0.000032
f+3 : 0.000377
f-3 : 0.000517
11 H s : 0.749109 s : 0.749109
pz : 0.067977 p : 0.233652
px : 0.063627
py : 0.102049
dz2 : 0.010102 d : 0.065507
dxz : 0.003820
dyz : 0.016440
dx2y2 : 0.017909
dxy : 0.017237
f0 : 0.000115 f : 0.001687
f+1 : 0.000082
f-1 : 0.000366
f+2 : 0.000175
f-2 : 0.000180
f+3 : 0.000309
f-3 : 0.000459
12 H s : 0.745395 s : 0.745395
pz : 0.117528 p : 0.236048
px : 0.055974
py : 0.062545
dz2 : 0.020414 d : 0.065158
dxz : 0.021294
dyz : 0.022717
dx2y2 : 0.000513
dxy : 0.000220
f0 : 0.000508 f : 0.001664
f+1 : 0.000545
f-1 : 0.000579
f+2 : 0.000024
f-2 : 0.000006
f+3 : 0.000001
f-3 : 0.000000
13 H s : 0.739945 s : 0.739945
pz : 0.115231 p : 0.231756
px : 0.056146
py : 0.060379
dz2 : 0.020608 d : 0.065852
dxz : 0.020383
dyz : 0.020878
dx2y2 : 0.002596
dxy : 0.001388
f0 : 0.000502 f : 0.001695
f+1 : 0.000474
f-1 : 0.000480
f+2 : 0.000145
f-2 : 0.000084
f+3 : 0.000002
f-3 : 0.000009
14 H s : 0.746032 s : 0.746032
pz : 0.077774 p : 0.232948
px : 0.076975
py : 0.078199
dz2 : 0.015494 d : 0.065667
dxz : 0.010119
dyz : 0.010860
dx2y2 : 0.016908
dxy : 0.012286
f0 : 0.000157 f : 0.001701
f+1 : 0.000238
f-1 : 0.000251
f+2 : 0.000251
f-2 : 0.000281
f+3 : 0.000228
f-3 : 0.000295
15 H s : 0.728102 s : 0.728102
pz : 0.113445 p : 0.233073
px : 0.058938
py : 0.060690
dz2 : 0.022220 d : 0.067959
dxz : 0.019741
dyz : 0.020186
dx2y2 : 0.004058
dxy : 0.001754
f0 : 0.000562 f : 0.001733
f+1 : 0.000427
f-1 : 0.000446
f+2 : 0.000182
f-2 : 0.000098
f+3 : 0.000005
f-3 : 0.000013
16 H s : 0.766576 s : 0.766576
pz : 0.061851 p : 0.234403
px : 0.058594
py : 0.113958
dz2 : 0.006222 d : 0.063756
dxz : 0.002088
dyz : 0.016955
dx2y2 : 0.018709
dxy : 0.019782
f0 : 0.000172 f : 0.001681
f+1 : 0.000055
f-1 : 0.000215
f+2 : 0.000226
f-2 : 0.000127
f+3 : 0.000405
f-3 : 0.000480
17 H s : 0.763867 s : 0.763867
pz : 0.064165 p : 0.241798
px : 0.062517
py : 0.115117
dz2 : 0.006320 d : 0.064080
dxz : 0.002056
dyz : 0.017426
dx2y2 : 0.018320
dxy : 0.019958
f0 : 0.000170 f : 0.001683
f+1 : 0.000050
f-1 : 0.000226
f+2 : 0.000243
f-2 : 0.000116
f+3 : 0.000414
f-3 : 0.000462
18 H s : 0.774543 s : 0.774543
pz : 0.059831 p : 0.232100
px : 0.056810
py : 0.115460
dz2 : 0.006264 d : 0.063043
dxz : 0.001846
dyz : 0.016932
dx2y2 : 0.017857
dxy : 0.020144
f0 : 0.000165 f : 0.001661
f+1 : 0.000050
f-1 : 0.000223
f+2 : 0.000236
f-2 : 0.000111
f+3 : 0.000420
f-3 : 0.000456
19 H s : 0.792262 s : 0.792262
pz : 0.067059 p : 0.243152
px : 0.062358
py : 0.113736
dz2 : 0.005954 d : 0.061894
dxz : 0.001575
dyz : 0.017823
dx2y2 : 0.017625
dxy : 0.018917
f0 : 0.000169 f : 0.001628
f+1 : 0.000040
f-1 : 0.000232
f+2 : 0.000268
f-2 : 0.000090
f+3 : 0.000398
f-3 : 0.000433
20 H s : 0.794401 s : 0.794401
pz : 0.069241 p : 0.243534
px : 0.112758
py : 0.061535
dz2 : 0.006030 d : 0.061825
dxz : 0.018066
dyz : 0.001373
dx2y2 : 0.017187
dxy : 0.019168
f0 : 0.000170 f : 0.001641
f+1 : 0.000240
f-1 : 0.000038
f+2 : 0.000280
f-2 : 0.000082
f+3 : 0.000420
f-3 : 0.000411
21 H s : 0.740087 s : 0.740087
pz : 0.111560 p : 0.235362
px : 0.063974
py : 0.059828
dz2 : 0.021271 d : 0.065504
dxz : 0.019005
dyz : 0.020347
dx2y2 : 0.003427
dxy : 0.001453
f0 : 0.000531 f : 0.001669
f+1 : 0.000425
f-1 : 0.000454
f+2 : 0.000167
f-2 : 0.000079
f+3 : 0.000010
f-3 : 0.000002
22 H s : 0.745896 s : 0.745896
pz : 0.065253 p : 0.232118
px : 0.058472
py : 0.108393
dz2 : 0.008612 d : 0.065441
dxz : 0.001395
dyz : 0.019456
dx2y2 : 0.016458
dxy : 0.019521
f0 : 0.000136 f : 0.001687
f+1 : 0.000034
f-1 : 0.000357
f+2 : 0.000285
f-2 : 0.000080
f+3 : 0.000406
f-3 : 0.000390
23 H s : 0.777659 s : 0.777659
pz : 0.070820 p : 0.234790
px : 0.077777
py : 0.086193
dz2 : 0.008932 d : 0.063127
dxz : 0.008619
dyz : 0.011732
dx2y2 : 0.018938
dxy : 0.014906
f0 : 0.000111 f : 0.001687
f+1 : 0.000165
f-1 : 0.000233
f+2 : 0.000162
f-2 : 0.000301
f+3 : 0.000322
f-3 : 0.000392
*****************************
* 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 6.1815 6.0000 -0.1815 3.8545 3.8545 -0.0000
1 C 6.2031 6.0000 -0.2031 3.7998 3.7998 -0.0000
2 C 6.2704 6.0000 -0.2704 3.6823 3.6823 -0.0000
3 C 6.1269 6.0000 -0.1269 3.4584 3.4584 0.0000
4 C 6.1561 6.0000 -0.1561 3.7049 3.7049 -0.0000
5 C 6.0471 6.0000 -0.0471 3.8177 3.8177 -0.0000
6 C 6.0667 6.0000 -0.0667 3.8487 3.8487 -0.0000
7 C 6.2651 6.0000 -0.2651 3.8826 3.8826 -0.0000
8 C 6.1030 6.0000 -0.1030 3.6926 3.6926 -0.0000
9 C 6.1815 6.0000 -0.1815 3.8471 3.8471 -0.0000
10 H 0.8833 1.0000 0.1167 1.0122 1.0122 0.0000
11 H 0.8839 1.0000 0.1161 0.9975 0.9975 -0.0000
12 H 0.8774 1.0000 0.1226 0.9968 0.9968 -0.0000
13 H 0.8518 1.0000 0.1482 1.0174 1.0174 0.0000
14 H 0.8634 1.0000 0.1366 0.9852 0.9852 -0.0000
15 H 0.8599 1.0000 0.1401 1.0431 1.0431 -0.0000
16 H 0.8982 1.0000 0.1018 1.0184 1.0184 0.0000
17 H 0.9416 1.0000 0.0584 1.0372 1.0372 0.0000
18 H 0.9208 1.0000 0.0792 1.0407 1.0407 0.0000
19 H 0.8984 1.0000 0.1016 1.0387 1.0387 -0.0000
20 H 0.8821 1.0000 0.1179 1.0272 1.0272 -0.0000
21 H 0.8715 1.0000 0.1285 1.0139 1.0139 -0.0000
22 H 0.8802 1.0000 0.1198 1.0007 1.0007 -0.0000
23 H 0.8863 1.0000 0.1137 1.0129 1.0129 -0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 0.9767 B( 0-C , 9-C ) : 1.7982 B( 0-C , 10-H ) : 1.0097
B( 1-C , 2-C ) : 0.8816 B( 1-C , 11-H ) : 0.9766 B( 1-C , 12-H ) : 0.9652
B( 2-C , 3-C ) : 0.7968 B( 2-C , 13-H ) : 0.9771 B( 2-C , 14-H ) : 0.9820
B( 3-C , 4-C ) : 0.9293 B( 3-C , 8-C ) : 0.7781 B( 3-C , 15-H ) : 0.9776
B( 4-C , 5-C ) : 1.6592 B( 4-C , 7-C ) : 0.1138 B( 4-C , 16-H ) : 1.0149
B( 5-C , 6-C ) : 1.0758 B( 5-C , 17-H ) : 1.0302 B( 6-C , 7-C ) : 1.7155
B( 6-C , 18-H ) : 1.0226 B( 7-C , 19-H ) : 1.0110 B( 7-C , 20-H ) : 1.0035
B( 8-C , 9-C ) : 0.9746 B( 8-C , 21-H ) : 0.9677 B( 8-C , 22-H ) : 0.9729
B( 9-C , 23-H ) : 1.0094
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 1 min 9 sec
Total time .... 69.281 sec
Sum of individual times .... 66.453 sec ( 95.9%)
SCF preparation .... 0.612 sec ( 0.9%)
Fock matrix formation .... 60.371 sec ( 87.1%)
Startup .... 0.193 sec ( 0.3% of F)
Split-RI-J .... 39.643 sec ( 65.7% of F)
XC integration .... 22.453 sec ( 37.2% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 1.705 sec ( 7.6% of XC)
Density eval. .... 8.062 sec ( 35.9% of XC)
XC-Functional eval. .... 0.132 sec ( 0.6% of XC)
XC-Potential eval. .... 9.739 sec ( 43.4% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.629 sec ( 0.9%)
Total Energy calculation .... 0.251 sec ( 0.4%)
Population analysis .... 0.190 sec ( 0.3%)
Orbital Transformation .... 0.505 sec ( 0.7%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 2.044 sec ( 3.0%)
SOSCF solution .... 1.851 sec ( 2.7%)
Finished LeanSCF after 69.3 sec
Maximum memory used throughout the entire LEANSCF-calculation: 145.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY INTEGRAL CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 24
Number of basis functions ... 1182
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 ... YES
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 ... NO ( 0 nuclei)
Contact density integrals ... NO ( 0 nuclei)
Nucleus-orbit integrals ... NO ( 0 nuclei)
Geometric perturbations ... NO ( 24 nuclei)
Tau option for meta-GGA DFT with GIAOs ... Dobson
Choice of electric origin ... Center of mass
Position of electric origin ... ( 0.0143, -0.1014, 0.0356)
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 ... GIAO Right Hand Sides
-> RI used in SCF. Same chosen for GIAO calculation.
One-electron GIAO integrals (SHARK) ... done ( 0.3 sec)
Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 18.7 sec)
DFT XC-terms ... done ( 27.8 sec)
Extracting occupied and virtual blocks ...
Operator 0 NO= 37 NV=1145
Transforming and RHS contribution ... done
Adding eps_i * S(B)_ai terms ... done
Projecting overlap derivatives ... done ( 0.3 sec)
Recalculating density on grid ... done ( 0.7 sec)
Calculating the xc-kernel ... done ( 0.0 sec)
Building VXC[dS/dB_ij] ... done ( 5.9 sec)
Transforming to MO basis ... done
Summing VXC[dS/dB_ij] into RHS contribs.... done
GIAO Right hand sides done ( 54.5 sec)
Property integrals calculated in 54.6 sec
Maximum memory used throughout the entire PROPINT-calculation: 317.9 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.675393780468
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF RESPONSE CALCULATION
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 24
Number of basis functions ... 1182
Max core memory ... 4096 MB
Electric field perturbation ... NO
Quadrupolar field perturbation ... NO
Magnetic field perturbation (no GIAO) ... NO
Magnetic field perturbation (with GIAO) ... YES
Linear momentum (velocity) perturbation ... NO
Spin-orbit coupling perturbation ... NO
Choice of electric origin ... Center of mass
Position of electric origin ... 0.014284 -0.101440 0.035582
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Nuclear geometric perturbations ... NO ( 72 perturbations)
Nucleus-orbit perturbations ... NO ( 0 perturbations)
Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations)
Total number of real perturbations ... 0
Total number of imaginary perturbations ... 3
Total number of triplet perturbations ... 0
Total number of SOC perturbations ... 0
Using XC Grid ... (orca_nmr.grid_cpscf.tmp)
Recalculating density on grid ... (orca_nmr.grho_cpscf0.tmp) done
Calculating the xc-kernel ... (orca_nmr.fxc_cpscf0.tmp) done
***************************
* IMAGINARY PERTURBATIONS *
***************************
-------------------
SHARK CP-SCF DRIVER
-------------------
Dimension of the orbital basis ... 1182
Dimension of the CPSCF-problem ... 42365
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 3
Perturbation type ... IMAGINARY
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 2.2820e-01 ( 1.5 sec 0/ 3 done)
ITERATION 1: ||err||_max = 2.6549e-03 ( 1.5 sec 0/ 3 done)
ITERATION 2: ||err||_max = 2.9562e-05 ( 1.5 sec 3/ 3 done)
CP-SCF equations solved in 4.5 sec
Response densities calculated in 0.2 sec
Maximum memory used throughout the entire SCFRESP-calculation: 180.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 24
Number of basis functions ... 1182
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 ... 0.014284 -0.101440 0.035582
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 ... YES ( 24 nuclei)
Spin-rotation constants ... NO ( 0 nuclei)
Spin-spin couplings ... NO ( 0 nuclei, 0 pairs)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Properties with geometric perturbations:
SCF Hessian ... NO
IR spectrum ... NO
VCD spectrum ... NO
X-ray spectroscopy properties:
SCF XES/XAS/RIXS spectra ... NO
SCF SOC stabilization energy ... NO
Diagonal Born-Oppenheimer correction ... NO
-------------
DIPOLE MOMENT
-------------
Method : SCF
Type of density : Electron Density
Multiplicity : 1
Irrep : 0
Energy : -389.6753937804684824 Eh
Basis : AO
X Y Z
Electronic contribution: -0.011876596 -1.342060706 -0.143126622
Nuclear contribution : -0.185788083 1.319395089 0.045837055
-----------------------------------------
Total Dipole Moment : -0.197664680 -0.022665617 -0.097289567
-----------------------------------------
Magnitude (a.u.) : 0.221473059
Magnitude (Debye) : 0.562939777
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.122115 0.019198 0.017360
Rotational constants in MHz : 3660.927870 575.549502 520.450140
Dipole components along the rotational axes:
x,y,z [a.u.] : -0.209563 0.014294 0.070209
x,y,z [Debye]: -0.532667 0.036333 0.178456
Dipole moment calculation done in 0.1 sec
GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 2.1 sec)
-------------------
CHEMICAL SHIELDINGS (ppm)
-------------------
Method : SCF
Type of density : Electron Density
Type of derivative : Magnetic Field (with GIAOs) (Direction=X)
Multiplicity : 1
Irrep : 0
Basis : AO
--------------
Nucleus 0C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
263.071 0.886 0.516
2.566 256.401 -18.320
-1.817 -16.222 230.201
Paramagnetic contribution to the shielding tensor (ppm):
-323.951 -22.611 8.743
-31.411 -193.471 58.131
11.780 57.648 -99.229
Total shielding tensor (ppm):
-60.880 -21.725 9.258
-28.846 62.930 39.811
9.963 41.426 130.972
Diagonalized sT*s matrix:
sDSO 264.786 263.234 221.654 iso= 249.891
sPSO -218.493 -326.426 -71.733 iso= -205.550
--------------- --------------- ---------------
Total 46.293 -63.192 149.921 iso= 44.341
Orientation:
X -0.0474974 0.9986174 -0.0225226
Y 0.9024668 0.0525669 0.4275399
Z -0.4281328 0.0000189 0.9037159
--------------
Nucleus 1C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
249.774 1.328 0.753
-2.299 238.163 -4.890
3.487 -3.416 239.550
Paramagnetic contribution to the shielding tensor (ppm):
-96.454 3.388 -2.783
11.590 -95.051 10.470
-5.767 5.510 -92.144
Total shielding tensor (ppm):
153.319 4.716 -2.030
9.291 143.112 5.580
-2.279 2.094 147.406
Diagonalized sT*s matrix:
sDSO 244.119 236.254 247.114 iso= 242.495
sPSO -106.536 -86.884 -90.230 iso= -94.550
--------------- --------------- ---------------
Total 137.583 149.370 156.884 iso= 147.946
Orientation:
X -0.4106884 -0.1646284 -0.8967901
Y 0.8174599 0.3691640 -0.4421282
Z -0.4038494 0.9146669 0.0170342
--------------
Nucleus 2C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
254.244 -3.124 1.332
-7.661 254.957 0.213
0.237 -2.635 245.349
Paramagnetic contribution to the shielding tensor (ppm):
-106.983 -1.423 0.663
2.682 -105.102 3.139
-1.603 -0.661 -93.298
Total shielding tensor (ppm):
147.261 -4.547 1.995
-4.979 149.854 3.353
-1.366 -3.295 152.050
Diagonalized sT*s matrix:
sDSO 249.309 245.203 260.037 iso= 251.516
sPSO -105.696 -93.164 -106.524 iso= -101.795
--------------- --------------- ---------------
Total 143.614 152.038 153.513 iso= 149.722
Orientation:
X 0.7953176 0.0509385 -0.6040490
Y 0.6058555 -0.1000383 0.7892601
Z -0.0202243 -0.9936788 -0.1104236
--------------
Nucleus 3C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
256.755 -3.142 -2.350
-0.067 247.651 -2.871
-3.034 -7.081 237.534
Paramagnetic contribution to the shielding tensor (ppm):
-118.471 -6.672 1.556
-4.649 -119.701 4.167
12.252 3.668 -90.975
Total shielding tensor (ppm):
138.284 -9.814 -0.793
-4.716 127.950 1.297
9.217 -3.413 146.559
Diagonalized sT*s matrix:
sDSO 248.903 250.587 242.450 iso= 247.314
sPSO -124.746 -111.068 -93.333 iso= -109.716
--------------- --------------- ---------------
Total 124.158 139.519 149.117 iso= 137.598
Orientation:
X 0.4753334 -0.7341280 0.4848859
Y 0.8784101 0.4270299 -0.2145721
Z -0.0495374 0.5279219 0.8478470
--------------
Nucleus 4C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
272.072 4.367 10.017
1.406 256.759 5.992
3.309 7.901 243.671
Paramagnetic contribution to the shielding tensor (ppm):
-268.358 53.125 -30.043
49.682 -281.901 -34.112
-20.439 -35.748 -127.014
Total shielding tensor (ppm):
3.714 57.492 -20.026
51.089 -25.141 -28.121
-17.130 -27.847 116.657
Diagonalized sT*s matrix:
sDSO 273.460 258.960 240.081 iso= 257.501
sPSO -240.572 -325.751 -110.949 iso= -225.758
--------------- --------------- ---------------
Total 32.888 -66.791 129.132 iso= 31.743
Orientation:
X 0.8107397 0.5402670 -0.2254168
Y 0.4787420 -0.8335000 -0.2758332
Z 0.3369084 -0.1157124 0.9344000
--------------
Nucleus 5C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
269.464 4.002 8.333
3.996 256.370 3.283
7.325 3.328 245.200
Paramagnetic contribution to the shielding tensor (ppm):
-253.978 53.961 -24.053
40.279 -266.882 -27.860
-25.886 -26.215 -112.699
Total shielding tensor (ppm):
15.485 57.963 -15.720
44.275 -10.512 -24.577
-18.561 -22.888 132.501
Diagonalized sT*s matrix:
sDSO 271.510 256.858 242.666 iso= 257.011
sPSO -259.012 -273.828 -100.719 iso= -211.186
--------------- --------------- ---------------
Total 12.498 -16.970 141.946 iso= 45.825
Orientation:
X 0.9758208 -0.0364265 -0.2155154
Y -0.0140100 0.9735633 -0.2279872
Z 0.2181227 0.2254940 0.9495130
--------------
Nucleus 6C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
267.760 2.626 8.990
2.297 257.101 9.896
9.881 7.593 230.589
Paramagnetic contribution to the shielding tensor (ppm):
-262.880 59.447 -25.844
55.688 -286.711 -35.849
-27.499 -32.685 -101.256
Total shielding tensor (ppm):
4.880 62.074 -16.854
57.986 -29.610 -25.953
-17.618 -25.092 129.332
Diagonalized sT*s matrix:
sDSO 270.961 258.188 226.301 iso= 251.817
sPSO -230.764 -333.089 -86.994 iso= -216.949
--------------- --------------- ---------------
Total 40.196 -74.901 139.307 iso= 34.867
Orientation:
X 0.8100922 0.5435055 -0.2198916
Y 0.5006593 -0.8364371 -0.2229646
Z 0.3051080 -0.0705311 0.9497023
--------------
Nucleus 7C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
262.803 5.589 8.842
5.269 261.872 8.915
9.874 9.888 229.213
Paramagnetic contribution to the shielding tensor (ppm):
-249.506 51.790 -27.597
54.262 -235.232 -24.182
-28.157 -25.824 -85.725
Total shielding tensor (ppm):
13.297 57.379 -18.755
59.531 26.639 -15.267
-18.283 -15.936 143.488
Diagonalized sT*s matrix:
sDSO 256.944 271.838 225.105 iso= 251.296
sPSO -295.736 -201.081 -73.647 iso= -190.155
--------------- --------------- ---------------
Total -38.791 70.758 151.458 iso= 61.141
Orientation:
X 0.7257906 0.6513579 -0.2212710
Y -0.6878724 0.6907858 -0.2228151
Z 0.0077184 0.3139233 0.9494170
--------------
Nucleus 8C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
253.169 1.307 -4.776
6.704 241.975 -4.946
-4.061 -2.196 248.200
Paramagnetic contribution to the shielding tensor (ppm):
-102.420 7.848 -0.479
2.627 -109.090 8.411
-2.893 2.886 -108.511
Total shielding tensor (ppm):
150.749 9.155 -5.256
9.332 132.886 3.465
-6.954 0.690 139.689
Diagonalized sT*s matrix:
sDSO 242.665 243.803 256.877 iso= 247.782
sPSO -115.309 -103.972 -100.740 iso= -106.674
--------------- --------------- ---------------
Total 127.357 139.831 156.137 iso= 141.108
Orientation:
X -0.4206086 0.1257640 -0.8984831
Y 0.8384381 0.4321983 -0.3320032
Z -0.3465688 0.8929659 0.2872316
--------------
Nucleus 9C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
267.859 -3.334 1.021
-1.477 253.335 -14.566
0.302 -13.620 231.435
Paramagnetic contribution to the shielding tensor (ppm):
-303.076 -44.639 26.528
-39.681 -204.145 62.075
24.407 67.209 -110.409
Total shielding tensor (ppm):
-35.217 -47.973 27.549
-41.158 49.190 47.509
24.708 53.589 121.026
Diagonalized sT*s matrix:
sDSO 266.634 261.407 224.588 iso= 250.876
sPSO -222.265 -317.833 -77.532 iso= -205.876
--------------- --------------- ---------------
Total 44.369 -56.426 147.057 iso= 45.000
Orientation:
X 0.7201626 0.6932048 0.0288605
Y -0.6213237 0.6258584 0.4714426
Z 0.3087437 -0.3574470 0.8814244
--------------
Nucleus 10H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
44.590 -2.776 2.661
-0.039 20.573 -5.103
0.165 -5.129 13.878
Paramagnetic contribution to the shielding tensor (ppm):
-19.092 2.756 -2.644
-0.460 5.829 3.799
-0.020 3.972 10.058
Total shielding tensor (ppm):
25.498 -0.020 0.016
-0.499 26.402 -1.304
0.145 -1.158 23.936
Diagonalized sT*s matrix:
sDSO 11.257 43.156 24.628 iso= 26.347
sPSO 12.169 -17.708 2.333 iso= -1.068
--------------- --------------- ---------------
Total 23.426 25.448 26.961 iso= 25.279
Orientation:
X 0.0112624 -0.9823901 0.1865015
Y 0.3844288 -0.1679248 -0.9077531
Z 0.9230859 0.0819200 0.3757678
--------------
Nucleus 11H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
26.545 -6.756 -2.073
-9.828 33.378 2.299
-2.196 0.428 28.045
Paramagnetic contribution to the shielding tensor (ppm):
3.077 3.360 2.000
6.287 -0.934 -1.624
1.944 1.048 -3.450
Total shielding tensor (ppm):
29.622 -3.396 -0.074
-3.541 32.444 0.675
-0.252 1.476 24.595
Diagonalized sT*s matrix:
sDSO 27.869 20.846 39.254 iso= 29.323
sPSO -3.442 6.518 -4.383 iso= -0.436
--------------- --------------- ---------------
Total 24.426 27.364 34.871 iso= 28.887
Orientation:
X -0.0815921 0.8300031 -0.5517586
Y -0.1599700 0.5355209 0.8292328
Z 0.9837440 0.1559236 0.0890813
--------------
Nucleus 12H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
24.994 -1.051 1.466
-0.757 22.545 -4.411
5.383 -0.712 40.352
Paramagnetic contribution to the shielding tensor (ppm):
2.454 1.093 0.479
0.495 3.671 2.117
-3.255 -2.309 -7.441
Total shielding tensor (ppm):
27.448 0.043 1.946
-0.262 26.216 -2.294
2.128 -3.021 32.911
Diagonalized sT*s matrix:
sDSO 23.329 23.738 40.824 iso= 29.297
sPSO 1.791 3.324 -6.431 iso= -0.439
--------------- --------------- ---------------
Total 25.119 27.063 34.393 iso= 28.858
Orientation:
X -0.2891370 0.9170053 0.2747744
Y 0.8779874 0.3684141 -0.3056292
Z 0.3814944 -0.1528798 0.9116413
--------------
Nucleus 13H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
29.151 1.063 -0.004
-3.681 29.376 5.525
-2.159 3.027 45.689
Paramagnetic contribution to the shielding tensor (ppm):
-0.043 -1.853 1.651
4.190 -0.402 -2.043
3.580 1.210 -14.719
Total shielding tensor (ppm):
29.108 -0.790 1.647
0.509 28.974 3.483
1.421 4.236 30.970
Diagonalized sT*s matrix:
sDSO 31.630 30.021 42.564 iso= 34.739
sPSO -5.978 -0.835 -8.350 iso= -5.055
--------------- --------------- ---------------
Total 25.652 29.186 34.214 iso= 29.684
Orientation:
X 0.3123905 0.9229399 0.2249314
Y 0.7200858 -0.3845007 0.5776120
Z -0.6195874 0.0184706 0.7847103
--------------
Nucleus 14H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
31.987 5.748 -4.467
1.891 36.884 -7.119
-6.171 -6.524 36.495
Paramagnetic contribution to the shielding tensor (ppm):
-0.992 -3.828 3.733
0.679 -6.631 4.229
5.688 2.438 -10.326
Total shielding tensor (ppm):
30.995 1.920 -0.733
2.570 30.253 -2.890
-0.484 -4.086 26.168
Diagonalized sT*s matrix:
sDSO 31.079 30.207 44.079 iso= 35.122
sPSO -6.965 -0.878 -10.106 iso= -5.983
--------------- --------------- ---------------
Total 24.114 29.329 33.973 iso= 29.139
Orientation:
X -0.0885239 -0.7879789 -0.6093052
Y 0.5086723 0.4901660 -0.7078064
Z 0.8563971 -0.3725944 0.3574316
--------------
Nucleus 15H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
30.560 -0.291 0.727
4.363 27.833 4.412
3.063 3.118 43.654
Paramagnetic contribution to the shielding tensor (ppm):
-3.674 -0.261 -1.065
-5.421 -0.793 -2.006
-2.847 -0.231 -11.391
Total shielding tensor (ppm):
26.886 -0.552 -0.338
-1.058 27.040 2.407
0.216 2.887 32.263
Diagonalized sT*s matrix:
sDSO 29.092 29.345 43.610 iso= 34.016
sPSO -3.550 -2.090 -10.219 iso= -5.286
--------------- --------------- ---------------
Total 25.543 27.255 33.391 iso= 28.730
Orientation:
X 0.4710249 0.8804595 -0.0540978
Y 0.8204175 -0.4147199 0.3936021
Z -0.3241152 0.2297791 0.9176878
--------------
Nucleus 16H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
32.897 -5.107 0.689
-0.856 41.427 2.811
-0.463 2.917 33.135
Paramagnetic contribution to the shielding tensor (ppm):
-3.863 6.749 0.021
1.198 -18.662 -2.514
0.744 -2.740 -9.464
Total shielding tensor (ppm):
29.033 1.642 0.710
0.342 22.765 0.297
0.281 0.177 23.671
Diagonalized sT*s matrix:
sDSO 41.064 34.119 32.277 iso= 35.820
sPSO -18.475 -10.473 -3.041 iso= -10.663
--------------- --------------- ---------------
Total 22.589 23.646 29.235 iso= 25.157
Orientation:
X 0.1504024 0.1212453 0.9811619
Y -0.9766889 -0.1355300 0.1664646
Z 0.1531600 -0.9833266 0.0980348
--------------
Nucleus 17H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
34.869 -0.512 0.044
-3.635 41.245 -0.225
-1.829 0.619 38.991
Paramagnetic contribution to the shielding tensor (ppm):
-5.189 3.843 2.107
6.420 -19.245 0.369
4.121 -0.145 -15.660
Total shielding tensor (ppm):
29.680 3.331 2.152
2.785 22.000 0.143
2.292 0.473 23.331
Diagonalized sT*s matrix:
sDSO 41.872 39.034 34.198 iso= 38.368
sPSO -21.038 -16.210 -2.845 iso= -13.364
--------------- --------------- ---------------
Total 20.834 22.824 31.353 iso= 25.004
Orientation:
X 0.3713221 0.1710739 0.9126081
Y -0.9038574 0.2915571 0.3131075
Z -0.2125128 -0.9411313 0.2628880
--------------
Nucleus 18H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
31.655 -4.724 1.025
-4.258 39.929 5.723
1.774 4.094 20.462
Paramagnetic contribution to the shielding tensor (ppm):
-4.376 6.886 0.187
6.495 -16.929 -5.373
-0.500 -3.756 3.376
Total shielding tensor (ppm):
27.280 2.163 1.213
2.237 23.000 0.350
1.275 0.337 23.838
Diagonalized sT*s matrix:
sDSO 42.491 18.896 30.660 iso= 30.682
sPSO -20.438 4.614 -2.104 iso= -5.976
--------------- --------------- ---------------
Total 22.053 23.509 28.556 iso= 24.706
Orientation:
X 0.4068292 0.1967338 0.8920683
Y -0.9068986 0.2042064 0.3685576
Z -0.1096584 -0.9589555 0.2614947
--------------
Nucleus 19H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
28.579 -0.715 1.466
-1.505 41.095 3.421
1.609 4.835 21.436
Paramagnetic contribution to the shielding tensor (ppm):
-1.610 4.828 -0.129
2.847 -15.449 -3.023
-0.892 -3.802 4.004
Total shielding tensor (ppm):
26.969 4.113 1.337
1.343 25.646 0.398
0.717 1.034 25.440
Diagonalized sT*s matrix:
sDSO 37.099 20.251 33.760 iso= 30.370
sPSO -13.597 4.807 -4.265 iso= -4.352
--------------- --------------- ---------------
Total 23.502 25.058 29.495 iso= 26.018
Orientation:
X 0.6456069 0.2036242 0.7360223
Y -0.7628519 0.2165566 0.6092292
Z -0.0353367 -0.9547986 0.2951455
--------------
Nucleus 20H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
40.801 -2.320 6.298
-2.902 26.072 4.630
7.610 4.517 6.999
Paramagnetic contribution to the shielding tensor (ppm):
-13.732 3.768 -5.518
5.863 -0.054 -3.730
-6.463 -3.975 18.348
Total shielding tensor (ppm):
27.070 1.448 0.779
2.961 26.018 0.900
1.147 0.542 25.347
Diagonalized sT*s matrix:
sDSO 34.097 4.470 35.305 iso= 24.624
sPSO -9.820 20.501 -6.119 iso= 1.521
--------------- --------------- ---------------
Total 24.277 24.972 29.186 iso= 26.145
Orientation:
X 0.6165668 0.2077008 0.7594115
Y -0.7859424 0.2190534 0.5781956
Z -0.0462600 -0.9533499 0.2983019
--------------
Nucleus 21H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
28.075 1.314 2.645
1.652 23.619 -2.084
0.509 -1.011 44.829
Paramagnetic contribution to the shielding tensor (ppm):
0.803 -1.374 -1.183
-1.625 3.077 0.407
0.481 -1.502 -12.438
Total shielding tensor (ppm):
28.878 -0.061 1.462
0.026 26.696 -1.677
0.990 -2.513 32.392
Diagonalized sT*s matrix:
sDSO 24.609 28.632 43.282 iso= 32.174
sPSO 1.351 -0.010 -9.899 iso= -2.853
--------------- --------------- ---------------
Total 25.959 28.622 33.384 iso= 29.322
Orientation:
X -0.1344842 0.9592640 0.2484484
Y 0.9322704 0.2074584 -0.2963662
Z 0.3358362 -0.1917645 0.9221933
--------------
Nucleus 22H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
25.981 -2.386 -1.425
2.113 39.091 1.574
1.194 2.041 31.365
Paramagnetic contribution to the shielding tensor (ppm):
1.718 2.197 0.866
-2.451 -4.974 -1.409
-2.132 -1.493 -6.426
Total shielding tensor (ppm):
27.699 -0.189 -0.559
-0.338 34.117 0.165
-0.938 0.548 24.939
Diagonalized sT*s matrix:
sDSO 30.917 26.316 39.204 iso= 32.145
sPSO -6.176 1.554 -5.060 iso= -3.227
--------------- --------------- ---------------
Total 24.740 27.870 34.144 iso= 28.918
Orientation:
X 0.2392344 -0.9698161 0.0471563
Y -0.0266290 -0.0551016 -0.9981256
Z 0.9705966 0.2375303 -0.0390074
--------------
Nucleus 23H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
33.832 9.119 -4.576
8.279 30.425 -8.591
-4.613 -8.835 17.823
Paramagnetic contribution to the shielding tensor (ppm):
-7.674 -10.055 5.061
-8.628 -4.320 7.387
4.623 7.825 5.792
Total shielding tensor (ppm):
26.158 -0.937 0.486
-0.349 26.104 -1.204
0.010 -1.010 23.615
Diagonalized sT*s matrix:
sDSO 13.624 43.514 24.943 iso= 27.360
sPSO 9.570 -17.885 2.112 iso= -2.067
--------------- --------------- ---------------
Total 23.194 25.629 27.055 iso= 25.293
Orientation:
X -0.0031583 0.7970640 -0.6038866
Y 0.3574529 0.5648908 0.7437243
Z 0.9339258 -0.2135121 -0.2866969
--------------------------------
CHEMICAL SHIELDING SUMMARY (ppm)
--------------------------------
Nucleus Element Isotropic Anisotropy
------- ------- ------------ ------------
0 C 44.341 158.371
1 C 147.946 13.407
2 C 149.722 5.687
3 C 137.598 17.278
4 C 31.743 146.083
5 C 45.825 144.182
6 C 34.867 156.660
7 C 61.141 135.475
8 C 141.108 22.543
9 C 45.000 153.085
10 H 25.279 2.524
11 H 28.887 8.976
12 H 28.858 8.302
13 H 29.684 6.794
14 H 29.139 7.251
15 H 28.730 6.992
16 H 25.157 6.118
17 H 25.004 9.523
18 H 24.706 5.775
19 H 26.018 5.215
20 H 26.145 4.562
21 H 29.322 6.093
22 H 28.918 7.839
23 H 25.293 2.643
NMR shielding tensor and spin rotation calculation done in 2.2 sec
Maximum memory used throughout the entire PROP-calculation: 139.2 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_nmr.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. 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
3. 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
4. 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 ... 140.406 sec (= 2.340 min)
Startup calculation ... 4.289 sec (= 0.071 min) 3.1 %
SCF iterations ... 71.602 sec (= 1.193 min) 51.0 %
Property integrals ... 55.492 sec (= 0.925 min) 39.5 %
SCF Response ... 5.867 sec (= 0.098 min) 4.2 %
Property calculations ... 3.155 sec (= 0.053 min) 2.2 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 2 minutes 21 seconds 123 msec
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