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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 13:48:19 2026
* Host name: algochem-pc1
* Process ID: 58689
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,12}
***********************************
***************************************
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 3.012511 -0.171672 -0.131449
C 1.688621 0.230479 -0.716833
C 0.609380 0.461319 0.353885
C -0.732664 1.002733 -0.196980
C -1.323358 0.039937 -1.209867
C -2.189188 -0.928185 -0.817322
C -2.635488 -1.016902 0.574773
C -2.419721 0.015224 1.427702
C -1.743316 1.271311 0.937787
C 3.644030 -1.336950 -0.355465
H 3.478119 0.562333 0.554228
H 1.817160 1.173546 -1.298741
H 1.350570 -0.542959 -1.438178
H 0.422270 -0.488996 0.898744
H 0.991361 1.183906 1.110072
H -0.514485 1.969341 -0.702134
H -0.978914 0.087761 -2.255323
H -2.562407 -1.669221 -1.542392
H -3.174846 -1.917751 0.907611
H -2.789605 -0.025812 2.464995
H -2.536069 1.968799 0.571716
H -1.240124 1.804346 1.772084
H 3.215760 -2.100987 -1.026606
H 4.610405 -1.571597 0.117696
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.692821 -0.324413 -0.248403
1 C 6.0000 0 12.011 3.191031 0.435542 -1.354618
2 C 6.0000 0 12.011 1.151561 0.871767 0.668746
3 C 6.0000 0 12.011 -1.384534 1.894891 -0.372238
4 C 6.0000 0 12.011 -2.500784 0.075470 -2.286317
5 C 6.0000 0 12.011 -4.136966 -1.754015 -1.544515
6 C 6.0000 0 12.011 -4.980351 -1.921666 1.086164
7 C 6.0000 0 12.011 -4.572610 0.028769 2.697966
8 C 6.0000 0 12.011 -3.294390 2.402430 1.772161
9 C 6.0000 0 12.011 6.886219 -2.526469 -0.671732
10 H 1.0000 0 1.008 6.572692 1.062655 1.047339
11 H 1.0000 0 1.008 3.433935 2.217681 -2.454265
12 H 1.0000 0 1.008 2.552207 -1.026044 -2.717763
13 H 1.0000 0 1.008 0.797975 -0.924069 1.698380
14 H 1.0000 0 1.008 1.873401 2.237258 2.097732
15 H 1.0000 0 1.008 -0.972236 3.721515 -1.326841
16 H 1.0000 0 1.008 -1.849879 0.165844 -4.261943
17 H 1.0000 0 1.008 -4.842247 -3.154371 -2.914698
18 H 1.0000 0 1.008 -5.999589 -3.624024 1.715136
19 H 1.0000 0 1.008 -5.271589 -0.048778 4.658165
20 H 1.0000 0 1.008 -4.792476 3.720491 1.080387
21 H 1.0000 0 1.008 -2.343495 3.409720 3.348753
22 H 1.0000 0 1.008 6.076906 -3.970290 -1.940004
23 H 1.0000 0 1.008 8.712403 -2.969888 0.222413
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.502359672767 0.00000000 0.00000000
C 2 1 0 1.537688290001 112.78989454 0.00000000
C 3 2 1 1.548439041602 114.39839736 174.65920259
C 4 3 2 1.517180152131 110.67459355 59.47885492
C 5 4 3 1.356839479382 120.53675549 91.51289000
C 6 5 4 1.464576008650 120.84163013 3.69166902
C 7 6 5 1.356218034538 120.21180203 13.79838415
C 8 7 6 1.508408095583 120.05363746 1.24453825
C 1 2 3 1.344199476603 125.52897199 117.87801514
H 1 2 3 1.107116569300 115.75038252 299.10413318
H 2 1 3 1.115578128808 109.14726952 120.66783816
H 2 1 3 1.110325820410 109.57074689 237.00789091
H 3 2 1 1.111296576619 109.34136606 297.36548673
H 3 2 1 1.113490114864 109.24003678 53.24674650
H 4 3 2 1.112256115030 107.18309534 300.79941137
H 5 4 3 1.101774501451 118.96159801 276.25353278
H 6 5 4 1.101886237393 120.37212350 184.24893354
H 7 6 5 1.101461350756 119.07702341 191.87981005
H 8 7 6 1.102032165865 120.67855085 177.40925891
H 9 8 7 1.117566466119 107.93936153 90.12920680
H 9 8 7 1.110576419837 111.03027994 205.35494166
H 10 1 2 1.103448219062 121.28291820 0.93015831
H 10 1 2 1.101281611194 121.69270733 180.73873241
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.839048336177 0.00000000 0.00000000
C 2 1 0 2.905809747439 112.78989454 0.00000000
C 3 2 1 2.926125723699 114.39839736 174.65920259
C 4 3 2 2.867054983349 110.67459355 59.47885492
C 5 4 3 2.564055023724 120.53675549 91.51289000
C 6 5 4 2.767647558661 120.84163013 3.69166902
C 7 6 5 2.562880663162 120.21180203 13.79838415
C 8 7 6 2.850478198841 120.05363746 1.24453825
C 1 2 3 2.540168880141 125.52897199 117.87801514
H 1 2 3 2.092147114303 115.75038252 299.10413318
H 2 1 3 2.108137144439 109.14726952 120.66783816
H 2 1 3 2.098211719997 109.57074689 237.00789091
H 3 2 1 2.100046183375 109.34136606 297.36548673
H 3 2 1 2.104191369921 109.24003678 53.24674650
H 4 3 2 2.101859448185 107.18309534 300.79941137
H 5 4 3 2.082052069080 118.96159801 276.25353278
H 6 5 4 2.082263219410 120.37212350 184.24893354
H 7 6 5 2.081460300028 119.07702341 191.87981005
H 8 7 6 2.082538984257 120.67855085 177.40925891
H 9 8 7 2.111894557419 107.93936153 90.12920680
H 9 8 7 2.098685284283 111.03027994 205.35494166
H 10 1 2 2.085214936989 121.28291820 0.93015831
H 10 1 2 2.081120641481 121.69270733 180.73873241
---------------------
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 ... 48355
Total number of primitive shell pairs ... 156605
Primitive shell pairs kept ... 87188
la=0 lb=0: 5008 shell pairs
la=1 lb=0: 11800 shell pairs
la=1 lb=1: 6721 shell pairs
la=2 lb=0: 5937 shell pairs
la=2 lb=1: 6706 shell pairs
la=2 lb=2: 1713 shell pairs
la=3 lb=0: 2850 shell pairs
la=3 lb=1: 3101 shell pairs
la=3 lb=2: 1551 shell pairs
la=3 lb=3: 367 shell pairs
la=4 lb=0: 871 shell pairs
la=4 lb=1: 976 shell pairs
la=4 lb=2: 490 shell pairs
la=4 lb=3: 224 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 = 68.51
MB left = 4027.49
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= 492.951883664762 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 4.913e-06
Time for diagonalization ... 0.102 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.063 sec
Total time needed ... 0.172 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 ... 109690
Total number of batches ... 1724
Average number of points per batch ... 63
Average number of grid points per atom ... 4570
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: 125.1 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 .... 492.9518836648 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 = 74.000325669
EX = -55.179144878
EC = -2.410380685
EX+EC = -57.589525563
Transforming the Hamiltonian ... done ( 0.1 sec)
Diagonalizing the Hamiltonian ... done ( 0.1 sec)
Back transforming the eigenvectors ... done ( 0.0 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 0.8 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
Finished Guess after 1.5 sec
Maximum memory used throughout the entire GUESS-calculation: 120.4 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -389.4011674493518171 0.00e+00 1.09e-03 2.04e-02 1.48e-01 0.700 4.6
2 -389.5301457914886782 -1.29e-01 8.04e-04 1.45e-02 7.47e-02 0.700 4.6
***Turning on AO-DIIS***
3 -389.5782460452358578 -4.81e-02 4.34e-04 1.50e-02 2.54e-02 0.700 4.4
4 -389.6060702795841166 -2.78e-02 9.62e-04 3.79e-02 1.47e-02 0.000 4.3
5 -389.6681023596498221 -6.20e-02 1.25e-04 2.38e-03 5.80e-03 0.000 4.6
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -389.6686048636303781 -5.03e-04 5.64e-05 1.13e-03 1.12e-03 4.8
*** Restarting incremental Fock matrix formation ***
7 -389.6686368681365025 -3.20e-05 6.83e-05 1.68e-03 2.46e-04 5.3
8 -389.6686373984991292 -5.30e-07 2.31e-05 6.08e-04 6.41e-04 4.0
9 -389.6686407300309725 -3.33e-06 2.29e-05 4.93e-04 2.83e-04 3.8
10 -389.6686411653800519 -4.35e-07 3.79e-06 1.25e-04 1.13e-04 4.0
11 -389.6686419339704912 -7.69e-07 6.89e-06 1.45e-04 6.49e-05 3.8
12 -389.6686419151482710 1.88e-08 1.71e-06 4.41e-05 1.06e-04 3.8
13 -389.6686420024726090 -8.73e-08 3.70e-06 7.84e-05 2.17e-05 3.8
14 -389.6686419724242683 3.00e-08 1.42e-06 2.53e-05 1.04e-05 3.4
15 -389.6686421172879022 -1.45e-07 1.40e-06 3.79e-05 3.29e-06 3.3
16 -389.6686419227166311 1.95e-07 1.35e-06 6.90e-05 6.50e-06 3.4
17 -389.6686421233256965 -2.01e-07 2.75e-06 1.15e-04 2.59e-06 3.5
18 -389.6686421364848343 -1.32e-08 1.55e-06 7.56e-05 2.93e-06 3.3
19 -389.6686420016162060 1.35e-07 2.41e-06 1.47e-04 2.35e-07 3.2
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 19 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.66864209891997 Eh -10603.42282 eV
Components:
Nuclear Repulsion : 492.95188366476174 Eh 13413.90270 eV
Electronic Energy : -882.62052576368171 Eh -24017.32552 eV
One Electron Energy: -1500.82874207474993 Eh -40839.62632 eV
Two Electron Energy: 618.20821631106821 Eh 16822.30080 eV
Virial components:
Potential Energy : -777.10109583360600 Eh -21145.99586 eV
Kinetic Energy : 387.43245373468602 Eh 10542.57304 eV
Virial Ratio : 2.00577181478391
DFT components:
N(Alpha) : 37.000051897341 electrons
N(Beta) : 37.000051897341 electrons
N(Total) : 74.000103794682 electrons
E(X) : -57.113918709560 Eh
E(C) : -2.410361420384 Eh
E(XC) : -59.524280129944 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.3487e-07 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.4664e-04 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.4062e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.1230e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.3468e-07 Tolerance : 1.0000e-05
Last Orbital Rotation ... 8.9146e-07 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -10.001609 -272.1576
1 2.0000 -9.996535 -272.0195
2 2.0000 -9.993212 -271.9291
3 2.0000 -9.992514 -271.9101
4 2.0000 -9.992093 -271.8987
5 2.0000 -9.990982 -271.8684
6 2.0000 -9.990571 -271.8573
7 2.0000 -9.990329 -271.8507
8 2.0000 -9.989034 -271.8154
9 2.0000 -9.982626 -271.6411
10 2.0000 -0.785831 -21.3836
11 2.0000 -0.741307 -20.1720
12 2.0000 -0.701395 -19.0859
13 2.0000 -0.685197 -18.6451
14 2.0000 -0.652243 -17.7484
15 2.0000 -0.584949 -15.9173
16 2.0000 -0.550754 -14.9868
17 2.0000 -0.531334 -14.4583
18 2.0000 -0.504760 -13.7352
19 2.0000 -0.465508 -12.6671
20 2.0000 -0.436011 -11.8645
21 2.0000 -0.426822 -11.6144
22 2.0000 -0.406860 -11.0712
23 2.0000 -0.397306 -10.8112
24 2.0000 -0.379503 -10.3268
25 2.0000 -0.372321 -10.1314
26 2.0000 -0.367637 -10.0039
27 2.0000 -0.348936 -9.4950
28 2.0000 -0.335382 -9.1262
29 2.0000 -0.324382 -8.8269
30 2.0000 -0.306033 -8.3276
31 2.0000 -0.296071 -8.0565
32 2.0000 -0.287860 -7.8331
33 2.0000 -0.278243 -7.5714
34 2.0000 -0.276287 -7.5181
35 2.0000 -0.228349 -6.2137
36 2.0000 -0.190060 -5.1718
37 0.0000 -0.062856 -1.7104
38 0.0000 -0.023044 -0.6271
39 0.0000 -0.005903 -0.1606
40 0.0000 0.006966 0.1896
41 0.0000 0.009302 0.2531
42 0.0000 0.011001 0.2994
43 0.0000 0.024171 0.6577
44 0.0000 0.029454 0.8015
45 0.0000 0.033085 0.9003
46 0.0000 0.039775 1.0823
47 0.0000 0.042309 1.1513
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.126206
1 C : -0.268081
2 C : -0.117561
3 C : -0.069287
4 C : -0.226288
5 C : -0.122281
6 C : -0.121881
7 C : -0.173017
8 C : -0.166707
9 C : -0.239053
10 H : 0.091340
11 H : 0.121182
12 H : 0.103203
13 H : 0.158537
14 H : 0.111073
15 H : 0.136247
16 H : 0.133430
17 H : 0.116914
18 H : 0.115417
19 H : 0.107473
20 H : 0.108755
21 H : 0.112693
22 H : 0.100460
23 H : 0.113638
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.233181 s : 3.233181
pz : 0.955284 p : 2.802684
px : 0.923255
py : 0.924145
dz2 : 0.007194 d : 0.081555
dxz : 0.012655
dyz : 0.020944
dx2y2 : 0.018529
dxy : 0.022233
f0 : 0.000834 f : 0.008206
f+1 : 0.000992
f-1 : 0.000738
f+2 : 0.000902
f-2 : 0.001343
f+3 : 0.001544
f-3 : 0.001852
g0 : 0.000045 g : 0.000580
g+1 : 0.000032
g-1 : 0.000042
g+2 : 0.000040
g-2 : 0.000054
g+3 : 0.000108
g-3 : 0.000041
g+4 : 0.000107
g-4 : 0.000110
1 C s : 3.356117 s : 3.356117
pz : 0.958976 p : 2.805847
px : 0.816036
py : 1.030835
dz2 : 0.011139 d : 0.098730
dxz : 0.011879
dyz : 0.031920
dx2y2 : 0.026158
dxy : 0.017634
f0 : 0.001035 f : 0.006931
f+1 : 0.001330
f-1 : 0.000523
f+2 : 0.000964
f-2 : 0.001073
f+3 : 0.001003
f-3 : 0.001003
g0 : 0.000027 g : 0.000456
g+1 : 0.000050
g-1 : 0.000014
g+2 : 0.000085
g-2 : 0.000045
g+3 : 0.000086
g-3 : 0.000092
g+4 : 0.000030
g-4 : 0.000026
2 C s : 3.241292 s : 3.241292
pz : 0.944512 p : 2.757224
px : 0.766923
py : 1.045788
dz2 : 0.011729 d : 0.111349
dxz : 0.013853
dyz : 0.042627
dx2y2 : 0.026166
dxy : 0.016974
f0 : 0.000999 f : 0.007261
f+1 : 0.001373
f-1 : 0.000563
f+2 : 0.000977
f-2 : 0.001177
f+3 : 0.001212
f-3 : 0.000958
g0 : 0.000026 g : 0.000436
g+1 : 0.000050
g-1 : 0.000016
g+2 : 0.000068
g-2 : 0.000054
g+3 : 0.000084
g-3 : 0.000080
g+4 : 0.000030
g-4 : 0.000027
3 C s : 3.292796 s : 3.292796
pz : 0.838385 p : 2.640848
px : 0.826179
py : 0.976284
dz2 : 0.017446 d : 0.126156
dxz : 0.018346
dyz : 0.029216
dx2y2 : 0.034701
dxy : 0.026449
f0 : 0.001310 f : 0.008967
f+1 : 0.001415
f-1 : 0.001056
f+2 : 0.001512
f-2 : 0.001376
f+3 : 0.001193
f-3 : 0.001105
g0 : 0.000032 g : 0.000520
g+1 : 0.000058
g-1 : 0.000041
g+2 : 0.000067
g-2 : 0.000067
g+3 : 0.000090
g-3 : 0.000098
g+4 : 0.000033
g-4 : 0.000034
4 C s : 3.272511 s : 3.272511
pz : 0.999153 p : 2.851342
px : 0.957206
py : 0.894983
dz2 : 0.025894 d : 0.093540
dxz : 0.021719
dyz : 0.008232
dx2y2 : 0.023872
dxy : 0.013823
f0 : 0.001104 f : 0.008331
f+1 : 0.000914
f-1 : 0.001431
f+2 : 0.000904
f-2 : 0.001464
f+3 : 0.001120
f-3 : 0.001394
g0 : 0.000065 g : 0.000563
g+1 : 0.000073
g-1 : 0.000058
g+2 : 0.000029
g-2 : 0.000078
g+3 : 0.000069
g-3 : 0.000063
g+4 : 0.000051
g-4 : 0.000076
5 C s : 3.213065 s : 3.213065
pz : 0.929672 p : 2.815462
px : 0.951952
py : 0.933838
dz2 : 0.010707 d : 0.084577
dxz : 0.017875
dyz : 0.029961
dx2y2 : 0.015487
dxy : 0.010548
f0 : 0.001385 f : 0.008580
f+1 : 0.001290
f-1 : 0.001647
f+2 : 0.000562
f-2 : 0.001335
f+3 : 0.001183
f-3 : 0.001177
g0 : 0.000107 g : 0.000597
g+1 : 0.000086
g-1 : 0.000068
g+2 : 0.000033
g-2 : 0.000079
g+3 : 0.000063
g-3 : 0.000039
g+4 : 0.000051
g-4 : 0.000072
6 C s : 3.202244 s : 3.202244
pz : 0.894914 p : 2.829851
px : 0.987748
py : 0.947190
dz2 : 0.018160 d : 0.080555
dxz : 0.017267
dyz : 0.020703
dx2y2 : 0.008799
dxy : 0.015625
f0 : 0.001439 f : 0.008630
f+1 : 0.000948
f-1 : 0.002111
f+2 : 0.001125
f-2 : 0.001412
f+3 : 0.001023
f-3 : 0.000573
g0 : 0.000092 g : 0.000601
g+1 : 0.000064
g-1 : 0.000114
g+2 : 0.000080
g-2 : 0.000054
g+3 : 0.000085
g-3 : 0.000065
g+4 : 0.000025
g-4 : 0.000021
7 C s : 3.258756 s : 3.258756
pz : 0.968080 p : 2.812414
px : 0.954121
py : 0.890213
dz2 : 0.026198 d : 0.093036
dxz : 0.015130
dyz : 0.017553
dx2y2 : 0.017355
dxy : 0.016800
f0 : 0.000964 f : 0.008245
f+1 : 0.000726
f-1 : 0.001890
f+2 : 0.001167
f-2 : 0.001478
f+3 : 0.000873
f-3 : 0.001146
g0 : 0.000063 g : 0.000567
g+1 : 0.000046
g-1 : 0.000084
g+2 : 0.000074
g-2 : 0.000055
g+3 : 0.000089
g-3 : 0.000080
g+4 : 0.000043
g-4 : 0.000031
8 C s : 3.248846 s : 3.248846
pz : 0.919352 p : 2.815006
px : 0.941855
py : 0.953799
dz2 : 0.012183 d : 0.095174
dxz : 0.017977
dyz : 0.024729
dx2y2 : 0.012347
dxy : 0.027938
f0 : 0.001001 f : 0.007217
f+1 : 0.001019
f-1 : 0.001145
f+2 : 0.000818
f-2 : 0.001136
f+3 : 0.000872
f-3 : 0.001225
g0 : 0.000030 g : 0.000464
g+1 : 0.000058
g-1 : 0.000024
g+2 : 0.000040
g-2 : 0.000090
g+3 : 0.000073
g-3 : 0.000069
g+4 : 0.000051
g-4 : 0.000030
9 C s : 3.238629 s : 3.238629
pz : 0.999075 p : 2.933835
px : 0.998836
py : 0.935924
dz2 : 0.003621 d : 0.060515
dxz : 0.010592
dyz : 0.015462
dx2y2 : 0.017992
dxy : 0.012848
f0 : 0.000832 f : 0.005603
f+1 : 0.000324
f-1 : 0.000671
f+2 : 0.000644
f-2 : 0.000835
f+3 : 0.000982
f-3 : 0.001316
g0 : 0.000033 g : 0.000472
g+1 : 0.000026
g-1 : 0.000038
g+2 : 0.000027
g-2 : 0.000045
g+3 : 0.000095
g-3 : 0.000023
g+4 : 0.000090
g-4 : 0.000095
10 H s : 0.859711 s : 0.859711
pz : 0.016909 p : 0.043967
px : 0.013592
py : 0.013466
dz2 : 0.000894 d : 0.004901
dxz : 0.001041
dyz : 0.001119
dx2y2 : 0.000985
dxy : 0.000862
f0 : 0.000009 f : 0.000080
f+1 : 0.000005
f-1 : 0.000012
f+2 : 0.000005
f-2 : 0.000039
f+3 : 0.000012
f-3 : -0.000002
11 H s : 0.831754 s : 0.831754
pz : 0.014830 p : 0.041577
px : 0.015666
py : 0.011082
dz2 : 0.000928 d : 0.005403
dxz : 0.000842
dyz : 0.001399
dx2y2 : 0.000913
dxy : 0.001321
f0 : 0.000014 f : 0.000083
f+1 : 0.000001
f-1 : 0.000005
f+2 : 0.000041
f-2 : 0.000005
f+3 : 0.000003
f-3 : 0.000015
12 H s : 0.844145 s : 0.844145
pz : 0.016049 p : 0.046500
px : 0.017257
py : 0.013193
dz2 : 0.001294 d : 0.006066
dxz : 0.001242
dyz : 0.001398
dx2y2 : 0.001185
dxy : 0.000946
f0 : 0.000007 f : 0.000087
f+1 : 0.000005
f-1 : 0.000020
f+2 : 0.000021
f-2 : 0.000024
f+3 : 0.000009
f-3 : 0.000001
13 H s : 0.788740 s : 0.788740
pz : 0.016175 p : 0.047057
px : 0.016192
py : 0.014689
dz2 : 0.000842 d : 0.005582
dxz : 0.000784
dyz : 0.001509
dx2y2 : 0.001129
dxy : 0.001318
f0 : 0.000015 f : 0.000084
f+1 : 0.000001
f-1 : 0.000002
f+2 : 0.000037
f-2 : 0.000007
f+3 : 0.000007
f-3 : 0.000015
14 H s : 0.838358 s : 0.838358
pz : 0.015591 p : 0.044784
px : 0.015431
py : 0.013762
dz2 : 0.001356 d : 0.005699
dxz : 0.001321
dyz : 0.001161
dx2y2 : 0.001019
dxy : 0.000842
f0 : 0.000004 f : 0.000085
f+1 : 0.000008
f-1 : 0.000024
f+2 : 0.000014
f-2 : 0.000027
f+3 : 0.000008
f-3 : 0.000000
15 H s : 0.807651 s : 0.807651
pz : 0.015741 p : 0.049425
px : 0.015214
py : 0.018470
dz2 : 0.000935 d : 0.006594
dxz : 0.000832
dyz : 0.001782
dx2y2 : 0.001451
dxy : 0.001593
f0 : 0.000016 f : 0.000083
f+1 : 0.000001
f-1 : -0.000001
f+2 : 0.000033
f-2 : 0.000009
f+3 : 0.000011
f-3 : 0.000015
16 H s : 0.820585 s : 0.820585
pz : 0.015062 p : 0.041257
px : 0.014278
py : 0.011916
dz2 : 0.001833 d : 0.004648
dxz : 0.001166
dyz : 0.001229
dx2y2 : 0.000220
dxy : 0.000200
f0 : 0.000045 f : 0.000080
f+1 : 0.000036
f-1 : -0.000003
f+2 : 0.000002
f-2 : -0.000001
f+3 : 0.000000
f-3 : 0.000000
17 H s : 0.833221 s : 0.833221
pz : 0.014522 p : 0.044934
px : 0.015419
py : 0.014992
dz2 : 0.001236 d : 0.004852
dxz : 0.000700
dyz : 0.001300
dx2y2 : 0.000797
dxy : 0.000818
f0 : 0.000004 f : 0.000079
f+1 : 0.000005
f-1 : 0.000018
f+2 : 0.000015
f-2 : 0.000028
f+3 : 0.000008
f-3 : 0.000001
18 H s : 0.834399 s : 0.834399
pz : 0.010913 p : 0.045226
px : 0.018949
py : 0.015363
dz2 : 0.000579 d : 0.004879
dxz : 0.000588
dyz : 0.001148
dx2y2 : 0.001173
dxy : 0.001391
f0 : 0.000013 f : 0.000079
f+1 : 0.000001
f-1 : 0.000002
f+2 : 0.000005
f-2 : 0.000018
f+3 : 0.000040
f-3 : -0.000000
19 H s : 0.844432 s : 0.844432
pz : 0.015355 p : 0.043316
px : 0.017507
py : 0.010454
dz2 : 0.001568 d : 0.004699
dxz : 0.001430
dyz : 0.001312
dx2y2 : 0.000133
dxy : 0.000256
f0 : 0.000037 f : 0.000080
f+1 : 0.000045
f-1 : -0.000004
f+2 : 0.000003
f-2 : -0.000001
f+3 : 0.000000
f-3 : -0.000000
20 H s : 0.840608 s : 0.840608
pz : 0.012726 p : 0.044872
px : 0.012748
py : 0.019398
dz2 : 0.000764 d : 0.005680
dxz : 0.001066
dyz : 0.000834
dx2y2 : 0.001689
dxy : 0.001326
f0 : 0.000013 f : 0.000085
f+1 : 0.000004
f-1 : 0.000002
f+2 : 0.000002
f-2 : 0.000025
f+3 : 0.000013
f-3 : 0.000025
21 H s : 0.838569 s : 0.838569
pz : 0.012884 p : 0.042874
px : 0.013206
py : 0.016784
dz2 : 0.001568 d : 0.005778
dxz : 0.001184
dyz : 0.001300
dx2y2 : 0.000786
dxy : 0.000940
f0 : -0.000000 f : 0.000087
f+1 : 0.000021
f-1 : 0.000025
f+2 : 0.000001
f-2 : 0.000035
f+3 : 0.000003
f-3 : 0.000001
22 H s : 0.849946 s : 0.849946
pz : 0.017318 p : 0.045029
px : 0.013606
py : 0.014105
dz2 : 0.000880 d : 0.004480
dxz : 0.000722
dyz : 0.001135
dx2y2 : 0.000915
dxy : 0.000828
f0 : 0.000011 f : 0.000085
f+1 : 0.000004
f-1 : 0.000012
f+2 : 0.000011
f-2 : 0.000035
f+3 : 0.000013
f-3 : -0.000001
23 H s : 0.837723 s : 0.837723
pz : 0.015687 p : 0.044163
px : 0.016141
py : 0.012334
dz2 : 0.000624 d : 0.004391
dxz : 0.001264
dyz : 0.000335
dx2y2 : 0.001048
dxy : 0.001120
f0 : 0.000018 f : 0.000085
f+1 : -0.000000
f-1 : -0.000000
f+2 : 0.000032
f-2 : 0.000008
f+3 : 0.000017
f-3 : 0.000011
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : 0.064040
1 C : 0.085571
2 C : 0.117204
3 C : -0.047295
4 C : 0.110483
5 C : 0.067786
6 C : 0.061000
7 C : 0.107322
8 C : 0.107401
9 C : 0.220571
10 H : -0.076195
11 H : -0.047708
12 H : -0.050438
13 H : -0.038995
14 H : -0.047588
15 H : -0.041816
16 H : -0.075029
17 H : -0.075563
18 H : -0.077011
19 H : -0.080622
20 H : -0.039664
21 H : -0.046654
22 H : -0.097208
23 H : -0.099593
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.567104 s : 2.567104
pz : 0.841821 p : 2.749521
px : 0.918015
py : 0.989685
dz2 : 0.048388 d : 0.563876
dxz : 0.091601
dyz : 0.120791
dx2y2 : 0.148496
dxy : 0.154601
f0 : 0.004575 f : 0.052615
f+1 : 0.006998
f-1 : 0.003846
f+2 : 0.007132
f-2 : 0.007347
f+3 : 0.009682
f-3 : 0.013035
g0 : 0.000347 g : 0.002844
g+1 : 0.000212
g-1 : 0.000213
g+2 : 0.000290
g-2 : 0.000218
g+3 : 0.000522
g-3 : 0.000177
g+4 : 0.000448
g-4 : 0.000416
1 C s : 2.494757 s : 2.494757
pz : 0.915111 p : 2.771807
px : 0.910583
py : 0.946114
dz2 : 0.069849 d : 0.585468
dxz : 0.140560
dyz : 0.152223
dx2y2 : 0.128192
dxy : 0.094644
f0 : 0.008608 f : 0.060583
f+1 : 0.010324
f-1 : 0.005089
f+2 : 0.010070
f-2 : 0.009186
f+3 : 0.008321
f-3 : 0.008984
g0 : 0.000208 g : 0.001812
g+1 : 0.000241
g-1 : 0.000057
g+2 : 0.000221
g-2 : 0.000214
g+3 : 0.000231
g-3 : 0.000265
g+4 : 0.000212
g-4 : 0.000163
2 C s : 2.492174 s : 2.492174
pz : 0.909504 p : 2.746159
px : 0.888724
py : 0.947930
dz2 : 0.070095 d : 0.584045
dxz : 0.138894
dyz : 0.151590
dx2y2 : 0.123014
dxy : 0.100451
f0 : 0.008075 f : 0.058672
f+1 : 0.009826
f-1 : 0.005284
f+2 : 0.009137
f-2 : 0.009694
f+3 : 0.008753
f-3 : 0.007903
g0 : 0.000196 g : 0.001747
g+1 : 0.000230
g-1 : 0.000074
g+2 : 0.000177
g-2 : 0.000245
g+3 : 0.000252
g-3 : 0.000219
g+4 : 0.000202
g-4 : 0.000152
3 C s : 2.497365 s : 2.497365
pz : 0.913972 p : 2.755108
px : 0.904557
py : 0.936579
dz2 : 0.120315 d : 0.719715
dxz : 0.164888
dyz : 0.159293
dx2y2 : 0.150453
dxy : 0.124766
f0 : 0.011519 f : 0.072843
f+1 : 0.011192
f-1 : 0.007861
f+2 : 0.012040
f-2 : 0.010585
f+3 : 0.009589
f-3 : 0.010057
g0 : 0.000176 g : 0.002264
g+1 : 0.000281
g-1 : 0.000277
g+2 : 0.000226
g-2 : 0.000258
g+3 : 0.000285
g-3 : 0.000358
g+4 : 0.000232
g-4 : 0.000171
4 C s : 2.552481 s : 2.552481
pz : 0.960790 p : 2.743059
px : 0.880030
py : 0.902240
dz2 : 0.134227 d : 0.537818
dxz : 0.102012
dyz : 0.104431
dx2y2 : 0.104750
dxy : 0.092399
f0 : 0.007731 f : 0.053342
f+1 : 0.007740
f-1 : 0.009777
f+2 : 0.006878
f-2 : 0.009359
f+3 : 0.006405
f-3 : 0.005452
g0 : 0.000272 g : 0.002817
g+1 : 0.000368
g-1 : 0.000210
g+2 : 0.000177
g-2 : 0.000382
g+3 : 0.000392
g-3 : 0.000302
g+4 : 0.000283
g-4 : 0.000430
5 C s : 2.554647 s : 2.554647
pz : 0.960474 p : 2.772880
px : 0.882164
py : 0.930242
dz2 : 0.122056 d : 0.546548
dxz : 0.125200
dyz : 0.161358
dx2y2 : 0.064961
dxy : 0.072973
f0 : 0.010351 f : 0.055222
f+1 : 0.009440
f-1 : 0.011723
f+2 : 0.003884
f-2 : 0.008944
f+3 : 0.006232
f-3 : 0.004647
g0 : 0.000490 g : 0.002918
g+1 : 0.000308
g-1 : 0.000227
g+2 : 0.000171
g-2 : 0.000477
g+3 : 0.000433
g-3 : 0.000122
g+4 : 0.000294
g-4 : 0.000396
6 C s : 2.555489 s : 2.555489
pz : 0.971982 p : 2.779977
px : 0.832616
py : 0.975379
dz2 : 0.168245 d : 0.545416
dxz : 0.101381
dyz : 0.152841
dx2y2 : 0.049641
dxy : 0.073306
f0 : 0.009849 f : 0.055200
f+1 : 0.005935
f-1 : 0.015953
f+2 : 0.007895
f-2 : 0.007924
f+3 : 0.005664
f-3 : 0.001980
g0 : 0.000337 g : 0.002919
g+1 : 0.000303
g-1 : 0.000552
g+2 : 0.000384
g-2 : 0.000237
g+3 : 0.000444
g-3 : 0.000171
g+4 : 0.000245
g-4 : 0.000245
7 C s : 2.558170 s : 2.558170
pz : 0.980813 p : 2.739067
px : 0.808652
py : 0.949602
dz2 : 0.141063 d : 0.539358
dxz : 0.063223
dyz : 0.127103
dx2y2 : 0.100909
dxy : 0.107060
f0 : 0.007038 f : 0.053261
f+1 : 0.004326
f-1 : 0.012984
f+2 : 0.008500
f-2 : 0.008860
f+3 : 0.005643
f-3 : 0.005909
g0 : 0.000248 g : 0.002822
g+1 : 0.000336
g-1 : 0.000350
g+2 : 0.000357
g-2 : 0.000240
g+3 : 0.000417
g-3 : 0.000256
g+4 : 0.000372
g-4 : 0.000246
8 C s : 2.491645 s : 2.491645
pz : 0.915051 p : 2.763252
px : 0.923882
py : 0.924319
dz2 : 0.093878 d : 0.575280
dxz : 0.124030
dyz : 0.127796
dx2y2 : 0.080860
dxy : 0.148717
f0 : 0.007812 f : 0.060575
f+1 : 0.008220
f-1 : 0.009931
f+2 : 0.006351
f-2 : 0.010812
f+3 : 0.007520
f-3 : 0.009930
g0 : 0.000178 g : 0.001846
g+1 : 0.000231
g-1 : 0.000135
g+2 : 0.000145
g-2 : 0.000314
g+3 : 0.000216
g-3 : 0.000205
g+4 : 0.000300
g-4 : 0.000122
9 C s : 2.574607 s : 2.574607
pz : 0.868803 p : 2.798456
px : 0.948583
py : 0.981070
dz2 : 0.025902 d : 0.366503
dxz : 0.040610
dyz : 0.091926
dx2y2 : 0.109590
dxy : 0.098475
f0 : 0.004751 f : 0.037497
f+1 : 0.002544
f-1 : 0.003168
f+2 : 0.005294
f-2 : 0.005102
f+3 : 0.006953
f-3 : 0.009685
g0 : 0.000272 g : 0.002366
g+1 : 0.000207
g-1 : 0.000201
g+2 : 0.000229
g-2 : 0.000178
g+3 : 0.000476
g-3 : 0.000104
g+4 : 0.000365
g-4 : 0.000334
10 H s : 0.777490 s : 0.777490
pz : 0.085388 p : 0.234084
px : 0.064772
py : 0.083923
dz2 : 0.012827 d : 0.062965
dxz : 0.011108
dyz : 0.014532
dx2y2 : 0.013356
dxy : 0.011142
f0 : 0.000148 f : 0.001657
f+1 : 0.000137
f-1 : 0.000342
f+2 : 0.000340
f-2 : 0.000315
f+3 : 0.000165
f-3 : 0.000210
11 H s : 0.745745 s : 0.745745
pz : 0.075168 p : 0.234857
px : 0.057778
py : 0.101911
dz2 : 0.012060 d : 0.065439
dxz : 0.007547
dyz : 0.017825
dx2y2 : 0.012611
dxy : 0.015397
f0 : 0.000100 f : 0.001667
f+1 : 0.000033
f-1 : 0.000463
f+2 : 0.000301
f-2 : 0.000314
f+3 : 0.000255
f-3 : 0.000200
12 H s : 0.745831 s : 0.745831
pz : 0.083095 p : 0.236863
px : 0.064744
py : 0.089024
dz2 : 0.015654 d : 0.066043
dxz : 0.011677
dyz : 0.015339
dx2y2 : 0.012673
dxy : 0.010700
f0 : 0.000153 f : 0.001701
f+1 : 0.000129
f-1 : 0.000456
f+2 : 0.000331
f-2 : 0.000324
f+3 : 0.000139
f-3 : 0.000170
13 H s : 0.738134 s : 0.738134
pz : 0.072743 p : 0.233391
px : 0.057579
py : 0.103069
dz2 : 0.011040 d : 0.065772
dxz : 0.006907
dyz : 0.018688
dx2y2 : 0.013454
dxy : 0.015683
f0 : 0.000106 f : 0.001697
f+1 : 0.000037
f-1 : 0.000436
f+2 : 0.000317
f-2 : 0.000299
f+3 : 0.000278
f-3 : 0.000224
14 H s : 0.747080 s : 0.747080
pz : 0.086854 p : 0.233020
px : 0.061470
py : 0.084696
dz2 : 0.016716 d : 0.065801
dxz : 0.012901
dyz : 0.014660
dx2y2 : 0.011709
dxy : 0.009815
f0 : 0.000182 f : 0.001687
f+1 : 0.000165
f-1 : 0.000428
f+2 : 0.000335
f-2 : 0.000307
f+3 : 0.000132
f-3 : 0.000138
15 H s : 0.740837 s : 0.740837
pz : 0.069626 p : 0.231512
px : 0.058713
py : 0.103173
dz2 : 0.010611 d : 0.067712
dxz : 0.006872
dyz : 0.018541
dx2y2 : 0.014417
dxy : 0.017270
f0 : 0.000115 f : 0.001756
f+1 : 0.000039
f-1 : 0.000415
f+2 : 0.000309
f-2 : 0.000292
f+3 : 0.000326
f-3 : 0.000259
16 H s : 0.774194 s : 0.774194
pz : 0.112438 p : 0.235749
px : 0.065945
py : 0.057366
dz2 : 0.021722 d : 0.063383
dxz : 0.018389
dyz : 0.018670
dx2y2 : 0.002423
dxy : 0.002179
f0 : 0.000546 f : 0.001703
f+1 : 0.000429
f-1 : 0.000445
f+2 : 0.000142
f-2 : 0.000127
f+3 : 0.000008
f-3 : 0.000006
17 H s : 0.778060 s : 0.778060
pz : 0.080414 p : 0.232900
px : 0.067159
py : 0.085328
dz2 : 0.016160 d : 0.062916
dxz : 0.009783
dyz : 0.014907
dx2y2 : 0.011017
dxy : 0.011049
f0 : 0.000215 f : 0.001687
f+1 : 0.000125
f-1 : 0.000405
f+2 : 0.000317
f-2 : 0.000312
f+3 : 0.000135
f-3 : 0.000178
18 H s : 0.778852 s : 0.778852
pz : 0.057420 p : 0.233505
px : 0.078303
py : 0.097781
dz2 : 0.008382 d : 0.062963
dxz : 0.006643
dyz : 0.014682
dx2y2 : 0.017374
dxy : 0.015883
f0 : 0.000150 f : 0.001691
f+1 : 0.000107
f-1 : 0.000276
f+2 : 0.000147
f-2 : 0.000288
f+3 : 0.000288
f-3 : 0.000435
19 H s : 0.780341 s : 0.780341
pz : 0.111522 p : 0.235621
px : 0.070620
py : 0.053479
dz2 : 0.021350 d : 0.062965
dxz : 0.018479
dyz : 0.018601
dx2y2 : 0.001950
dxy : 0.002586
f0 : 0.000528 f : 0.001695
f+1 : 0.000446
f-1 : 0.000429
f+2 : 0.000119
f-2 : 0.000159
f+3 : 0.000006
f-3 : 0.000009
20 H s : 0.739435 s : 0.739435
pz : 0.065170 p : 0.233512
px : 0.086717
py : 0.081625
dz2 : 0.008285 d : 0.065065
dxz : 0.013124
dyz : 0.009626
dx2y2 : 0.019016
dxy : 0.015014
f0 : 0.000128 f : 0.001653
f+1 : 0.000216
f-1 : 0.000139
f+2 : 0.000182
f-2 : 0.000293
f+3 : 0.000347
f-3 : 0.000348
21 H s : 0.745793 s : 0.745793
pz : 0.089442 p : 0.233321
px : 0.071956
py : 0.071923
dz2 : 0.018239 d : 0.065837
dxz : 0.014655
dyz : 0.014530
dx2y2 : 0.009467
dxy : 0.008946
f0 : 0.000279 f : 0.001703
f+1 : 0.000260
f-1 : 0.000321
f+2 : 0.000352
f-2 : 0.000297
f+3 : 0.000124
f-3 : 0.000069
22 H s : 0.791212 s : 0.791212
pz : 0.087286 p : 0.242505
px : 0.070100
py : 0.085118
dz2 : 0.013122 d : 0.061871
dxz : 0.009624
dyz : 0.014488
dx2y2 : 0.013576
dxy : 0.011061
f0 : 0.000139 f : 0.001619
f+1 : 0.000110
f-1 : 0.000370
f+2 : 0.000329
f-2 : 0.000291
f+3 : 0.000172
f-3 : 0.000208
23 H s : 0.794235 s : 0.794235
pz : 0.076478 p : 0.242144
px : 0.107169
py : 0.058496
dz2 : 0.009462 d : 0.061585
dxz : 0.016417
dyz : 0.004953
dx2y2 : 0.014112
dxy : 0.016642
f0 : 0.000104 f : 0.001628
f+1 : 0.000379
f-1 : 0.000028
f+2 : 0.000270
f-2 : 0.000247
f+3 : 0.000294
f-3 : 0.000307
*****************************
* 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 6.1262 6.0000 -0.1262 3.8113 3.8113 -0.0000
1 C 6.2681 6.0000 -0.2681 3.8095 3.8095 -0.0000
2 C 6.1176 6.0000 -0.1176 3.5865 3.5865 -0.0000
3 C 6.0693 6.0000 -0.0693 3.6073 3.6073 -0.0000
4 C 6.2263 6.0000 -0.2263 3.8492 3.8492 -0.0000
5 C 6.1223 6.0000 -0.1223 3.8853 3.8853 0.0000
6 C 6.1219 6.0000 -0.1219 3.8795 3.8795 0.0000
7 C 6.1730 6.0000 -0.1730 3.8526 3.8526 0.0000
8 C 6.1667 6.0000 -0.1667 3.7820 3.7820 -0.0000
9 C 6.2391 6.0000 -0.2391 3.8691 3.8691 -0.0000
10 H 0.9087 1.0000 0.0913 1.0306 1.0306 -0.0000
11 H 0.8788 1.0000 0.1212 1.0167 1.0167 -0.0000
12 H 0.8968 1.0000 0.1032 1.0152 1.0152 -0.0000
13 H 0.8415 1.0000 0.1585 1.0245 1.0245 -0.0000
14 H 0.8889 1.0000 0.1111 1.0291 1.0291 -0.0000
15 H 0.8638 1.0000 0.1362 1.0233 1.0233 -0.0000
16 H 0.8666 1.0000 0.1334 1.0043 1.0043 -0.0000
17 H 0.8831 1.0000 0.1169 1.0178 1.0178 0.0000
18 H 0.8846 1.0000 0.1154 1.0146 1.0146 -0.0000
19 H 0.8925 1.0000 0.1075 1.0293 1.0293 0.0000
20 H 0.8912 1.0000 0.1088 1.0235 1.0235 -0.0000
21 H 0.8873 1.0000 0.1127 0.9946 0.9946 -0.0000
22 H 0.8995 1.0000 0.1005 1.0412 1.0412 -0.0000
23 H 0.8864 1.0000 0.1136 1.0265 1.0265 0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 0.9905 B( 0-C , 9-C ) : 1.8053 B( 0-C , 10-H ) : 1.0141
B( 1-C , 2-C ) : 0.8413 B( 1-C , 11-H ) : 0.9741 B( 1-C , 12-H ) : 0.9777
B( 2-C , 3-C ) : 0.8143 B( 2-C , 13-H ) : 0.9726 B( 2-C , 14-H ) : 0.9887
B( 3-C , 4-C ) : 0.9331 B( 3-C , 8-C ) : 0.8397 B( 3-C , 15-H ) : 0.9906
B( 4-C , 5-C ) : 1.7234 B( 4-C , 16-H ) : 1.0018 B( 5-C , 6-C ) : 1.1111
B( 5-C , 17-H ) : 1.0141 B( 6-C , 7-C ) : 1.7105 B( 6-C , 18-H ) : 1.0133
B( 7-C , 8-C ) : 0.9824 B( 7-C , 19-H ) : 1.0130 B( 8-C , 20-H ) : 0.9660
B( 8-C , 21-H ) : 0.9784 B( 9-C , 22-H ) : 1.0098 B( 9-C , 23-H ) : 1.0046
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 1 min 19 sec
Total time .... 79.996 sec
Sum of individual times .... 77.012 sec ( 96.3%)
SCF preparation .... 0.601 sec ( 0.8%)
Fock matrix formation .... 70.075 sec ( 87.6%)
Startup .... 0.240 sec ( 0.3% of F)
Split-RI-J .... 46.136 sec ( 65.8% of F)
XC integration .... 25.584 sec ( 36.5% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 2.067 sec ( 8.1% of XC)
Density eval. .... 10.038 sec ( 39.2% of XC)
XC-Functional eval. .... 0.154 sec ( 0.6% of XC)
XC-Potential eval. .... 11.078 sec ( 43.3% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.755 sec ( 0.9%)
Total Energy calculation .... 0.308 sec ( 0.4%)
Population analysis .... 0.201 sec ( 0.3%)
Orbital Transformation .... 0.522 sec ( 0.7%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 2.232 sec ( 2.8%)
SOSCF solution .... 2.318 sec ( 2.9%)
Finished LeanSCF after 80.1 sec
Maximum memory used throughout the entire LEANSCF-calculation: 148.2 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 ... ( -0.3236, -0.0670, -0.0207)
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 ( 19.8 sec)
DFT XC-terms ... done ( 28.2 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 ( 0.8 sec)
Calculating the xc-kernel ... done ( 0.0 sec)
Building VXC[dS/dB_ij] ... done ( 6.2 sec)
Transforming to MO basis ... done
Summing VXC[dS/dB_ij] into RHS contribs.... done
GIAO Right hand sides done ( 56.5 sec)
Property integrals calculated in 56.7 sec
Maximum memory used throughout the entire PROPINT-calculation: 318.8 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.668642098920
------------------------- --------------------
************************************************************
* 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 ... -0.323642 -0.067031 -0.020722
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 = 1.8206e-01 ( 1.6 sec 0/ 3 done)
ITERATION 1: ||err||_max = 2.1478e-03 ( 1.7 sec 0/ 3 done)
ITERATION 2: ||err||_max = 2.5220e-05 ( 1.6 sec 3/ 3 done)
CP-SCF equations solved in 4.9 sec
Response densities calculated in 0.2 sec
Maximum memory used throughout the entire SCFRESP-calculation: 183.6 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 ... -0.323642 -0.067031 -0.020722
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 : -389.6686420989199746 Eh
Basis : AO
X Y Z
Electronic contribution: -4.287987193 -0.644686690 -0.212077656
Nuclear contribution : 4.209494532 0.871857256 0.269532260
-----------------------------------------
Total Dipole Moment : -0.078492661 0.227170566 0.057454604
-----------------------------------------
Magnitude (a.u.) : 0.247120609
Magnitude (Debye) : 0.628130671
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.087666 0.022362 0.021216
Rotational constants in MHz : 2628.158076 670.396855 636.046100
Dipole components along the rotational axes:
x,y,z [a.u.] : 0.104616 0.206180 -0.087257
x,y,z [Debye]: 0.265913 0.524068 -0.221791
Dipole moment calculation done in 0.1 sec
GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 2.2 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) :
262.856 -11.049 7.797
-7.139 261.662 1.214
8.549 5.639 238.208
Paramagnetic contribution to the shielding tensor (ppm):
-253.501 -5.335 -104.300
-6.471 -229.542 -62.077
-98.081 -74.781 -185.200
Total shielding tensor (ppm):
9.354 -16.384 -96.503
-13.609 32.120 -60.863
-89.531 -69.142 53.008
Diagonalized sT*s matrix:
sDSO 271.023 255.869 235.833 iso= 254.242
sPSO -233.229 -343.348 -91.666 iso= -222.748
--------------- --------------- ---------------
Total 37.794 -87.479 144.168 iso= 31.494
Orientation:
X 0.6327424 0.6087147 -0.4786475
Y -0.7743435 0.4930646 -0.3965847
Z -0.0054028 0.6215736 0.7833372
--------------
Nucleus 1C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
258.631 -6.723 -3.087
-1.785 238.670 -6.393
-8.704 -3.570 249.179
Paramagnetic contribution to the shielding tensor (ppm):
-104.449 -2.742 9.019
-4.327 -111.453 -1.650
10.518 -2.220 -110.125
Total shielding tensor (ppm):
154.182 -9.465 5.932
-6.112 127.217 -8.043
1.814 -5.791 139.053
Diagonalized sT*s matrix:
sDSO 235.220 255.292 255.969 iso= 248.827
sPSO -112.220 -115.812 -97.995 iso= -108.676
--------------- --------------- ---------------
Total 123.000 139.479 157.974 iso= 140.151
Orientation:
X 0.1888170 -0.3815156 -0.9048724
Y 0.9180961 -0.2584187 0.3005318
Z 0.3484935 0.8875053 -0.3014741
--------------
Nucleus 2C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
262.120 -10.770 -1.564
-7.365 243.910 -1.675
-1.405 -3.248 252.063
Paramagnetic contribution to the shielding tensor (ppm):
-103.429 0.937 1.703
-15.874 -115.750 23.674
5.556 11.748 -120.551
Total shielding tensor (ppm):
158.690 -9.833 0.139
-23.239 128.160 21.999
4.151 8.500 131.512
Diagonalized sT*s matrix:
sDSO 246.604 245.914 265.575 iso= 252.698
sPSO -136.173 -104.427 -99.130 iso= -113.243
--------------- --------------- ---------------
Total 110.431 141.488 166.445 iso= 139.454
Orientation:
X 0.2642651 0.3566392 -0.8960873
Y 0.7840914 0.4615533 0.4149328
Z -0.5615734 0.8122666 0.1576652
--------------
Nucleus 3C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
253.439 -2.200 2.480
-6.847 243.688 2.025
1.650 4.967 248.885
Paramagnetic contribution to the shielding tensor (ppm):
-101.341 3.700 -1.615
-7.222 -108.086 -5.774
14.350 -5.628 -116.898
Total shielding tensor (ppm):
152.098 1.500 0.865
-14.068 135.601 -3.750
15.999 -0.661 131.988
Diagonalized sT*s matrix:
sDSO 248.332 242.569 255.111 iso= 248.671
sPSO -119.385 -109.009 -97.931 iso= -108.775
--------------- --------------- ---------------
Total 128.947 133.560 157.180 iso= 139.896
Orientation:
X -0.3096838 -0.2614944 0.9141754
Y 0.0241936 -0.9632959 -0.2673492
Z 0.9505317 -0.0606766 0.3046436
--------------
Nucleus 4C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
252.222 14.463 0.428
14.047 259.964 -3.072
4.492 0.434 261.605
Paramagnetic contribution to the shielding tensor (ppm):
-156.769 -64.537 41.473
-56.509 -177.394 -41.832
23.938 -32.345 -314.877
Total shielding tensor (ppm):
95.453 -50.074 41.901
-42.462 82.570 -44.904
28.430 -31.911 -53.271
Diagonalized sT*s matrix:
sDSO 270.623 257.292 245.877 iso= 257.931
sPSO -228.323 -321.194 -99.522 iso= -216.347
--------------- --------------- ---------------
Total 42.300 -63.902 146.354 iso= 41.584
Orientation:
X 0.6781960 -0.2648463 0.6854973
Y 0.7348367 0.2341557 -0.6365423
Z 0.0080728 0.9354291 0.3534223
--------------
Nucleus 5C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
248.210 11.674 -11.052
18.024 253.735 3.488
-0.330 -3.538 267.850
Paramagnetic contribution to the shielding tensor (ppm):
-135.924 -67.030 13.830
-70.826 -190.647 -57.920
-0.420 -62.708 -297.406
Total shielding tensor (ppm):
112.286 -55.357 2.778
-52.802 63.087 -54.432
-0.750 -66.247 -29.556
Diagonalized sT*s matrix:
sDSO 271.032 263.432 235.331 iso= 256.598
sPSO -240.044 -302.323 -81.611 iso= -207.993
--------------- --------------- ---------------
Total 30.988 -38.892 153.721 iso= 48.606
Orientation:
X -0.4766699 -0.4273048 0.7682424
Y -0.3686392 -0.6962002 -0.6159630
Z 0.7980545 -0.5768153 0.1743364
--------------
Nucleus 6C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
241.497 8.716 -9.491
13.020 254.707 7.931
-10.772 8.106 264.765
Paramagnetic contribution to the shielding tensor (ppm):
-140.772 -82.179 66.725
-83.946 -229.581 21.177
71.342 33.681 -246.460
Total shielding tensor (ppm):
100.725 -73.463 57.234
-70.926 25.126 29.107
60.570 41.788 18.305
Diagonalized sT*s matrix:
sDSO 269.787 260.141 231.041 iso= 253.656
sPSO -239.240 -299.975 -77.598 iso= -205.604
--------------- --------------- ---------------
Total 30.547 -39.834 153.442 iso= 48.052
Orientation:
X -0.1566331 0.4722821 -0.8674190
Y 0.3018484 0.8591285 0.4132623
Z 0.9404008 -0.1970985 -0.2771255
--------------
Nucleus 7C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
240.670 11.166 -8.963
11.364 260.416 -0.072
-13.453 10.153 256.024
Paramagnetic contribution to the shielding tensor (ppm):
-140.096 -57.785 97.992
-59.364 -215.088 9.143
70.613 12.055 -262.610
Total shielding tensor (ppm):
100.574 -46.618 89.029
-48.000 45.328 9.071
57.160 22.208 -6.587
Diagonalized sT*s matrix:
sDSO 264.300 262.716 230.093 iso= 252.370
sPSO -218.241 -314.761 -84.793 iso= -205.932
--------------- --------------- ---------------
Total 46.060 -52.046 145.301 iso= 46.438
Orientation:
X 0.0921452 -0.6059262 0.7901662
Y 0.8855836 -0.3129337 -0.3432406
Z 0.4552481 0.7313863 0.5077630
--------------
Nucleus 8C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
243.044 1.427 -7.513
-8.356 247.814 -0.141
-6.317 0.211 241.226
Paramagnetic contribution to the shielding tensor (ppm):
-90.804 -14.966 0.203
14.905 -106.383 -1.096
2.750 -9.963 -103.428
Total shielding tensor (ppm):
152.240 -13.539 -7.310
6.548 141.431 -1.236
-3.566 -9.752 137.798
Diagonalized sT*s matrix:
sDSO 238.577 245.782 247.725 iso= 244.028
sPSO -106.764 -100.394 -93.456 iso= -100.205
--------------- --------------- ---------------
Total 131.813 145.387 154.269 iso= 143.823
Orientation:
X 0.3200195 0.0113648 -0.9473428
Y 0.5217161 0.8325453 0.1862273
Z 0.7908223 -0.5538403 0.2605015
--------------
Nucleus 9C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
256.590 -11.198 5.618
-14.019 260.808 13.100
7.276 8.778 241.120
Paramagnetic contribution to the shielding tensor (ppm):
-229.999 -1.869 -87.474
0.818 -178.337 -55.544
-90.884 -48.875 -166.238
Total shielding tensor (ppm):
26.591 -13.068 -81.855
-13.201 82.471 -42.444
-83.608 -40.097 74.882
Diagonalized sT*s matrix:
sDSO 255.443 271.633 231.443 iso= 252.839
sPSO -300.792 -190.066 -83.717 iso= -191.525
--------------- --------------- ---------------
Total -45.349 81.567 147.726 iso= 61.315
Orientation:
X 0.7332877 0.4685804 -0.4926677
Y 0.2950558 -0.8721200 -0.3903189
Z 0.6125611 -0.1408516 0.7777722
--------------
Nucleus 10H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
32.497 3.624 5.030
4.027 35.460 2.985
7.500 7.301 25.307
Paramagnetic contribution to the shielding tensor (ppm):
-4.830 -5.630 -5.407
-5.374 -10.389 -3.451
-7.750 -7.918 -2.287
Total shielding tensor (ppm):
27.667 -2.006 -0.377
-1.347 25.071 -0.466
-0.250 -0.617 23.019
Diagonalized sT*s matrix:
sDSO 32.490 30.804 29.969 iso= 31.088
sPSO -9.732 -6.294 -1.480 iso= -5.835
--------------- --------------- ---------------
Total 22.758 24.510 28.489 iso= 25.252
Orientation:
X 0.1793445 0.4073383 -0.8954949
Y 0.3405727 0.8282618 0.4449635
Z 0.9229549 -0.3847829 0.0098159
--------------
Nucleus 11H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
28.368 1.080 -0.746
3.743 34.774 -11.434
-7.308 -8.353 34.921
Paramagnetic contribution to the shielding tensor (ppm):
1.167 -0.616 -1.143
-3.614 -5.429 8.540
6.444 4.166 -6.395
Total shielding tensor (ppm):
29.536 0.464 -1.889
0.129 29.345 -2.894
-0.864 -4.187 28.527
Diagonalized sT*s matrix:
sDSO 24.663 27.615 45.786 iso= 32.688
sPSO 0.544 1.691 -12.891 iso= -3.552
--------------- --------------- ---------------
Total 25.206 29.306 32.895 iso= 29.136
Orientation:
X 0.2023556 -0.9254626 -0.3202674
Y 0.6212899 0.3741125 -0.6885047
Z 0.7570014 -0.0596561 0.6506843
--------------
Nucleus 12H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
33.382 0.284 0.989
2.371 34.047 1.910
-3.817 2.631 39.488
Paramagnetic contribution to the shielding tensor (ppm):
-2.834 -0.673 -1.057
-4.487 -6.855 0.990
3.871 1.071 -10.503
Total shielding tensor (ppm):
30.548 -0.390 -0.067
-2.116 27.192 2.900
0.054 3.702 28.985
Diagonalized sT*s matrix:
sDSO 34.379 34.690 37.848 iso= 35.639
sPSO -9.875 -4.436 -5.881 iso= -6.731
--------------- --------------- ---------------
Total 24.504 30.255 31.966 iso= 28.908
Orientation:
X -0.1512731 0.8411560 -0.5192043
Y -0.7919637 0.2111857 0.5728822
Z 0.5915318 0.4978526 0.6342183
--------------
Nucleus 13H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
32.125 -2.569 -0.645
-1.204 40.927 -9.972
-0.018 -12.142 35.680
Paramagnetic contribution to the shielding tensor (ppm):
-0.814 2.645 -0.373
0.675 -12.596 6.646
-1.808 9.263 -7.667
Total shielding tensor (ppm):
31.311 0.076 -1.018
-0.529 28.331 -3.327
-1.826 -2.879 28.012
Diagonalized sT*s matrix:
sDSO 26.688 43.842 38.202 iso= 36.244
sPSO -1.843 -13.248 -5.985 iso= -7.026
--------------- --------------- ---------------
Total 24.844 30.594 32.216 iso= 29.218
Orientation:
X 0.1744879 -0.6362497 -0.7514920
Y 0.6640729 0.6395470 -0.3872814
Z 0.7270221 -0.4314695 0.5341094
--------------
Nucleus 14H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
30.766 1.560 3.625
1.393 36.847 1.240
4.352 1.617 39.418
Paramagnetic contribution to the shielding tensor (ppm):
0.905 -0.844 -1.817
-0.594 -8.593 2.024
-3.330 2.331 -8.884
Total shielding tensor (ppm):
31.671 0.716 1.808
0.799 28.254 3.264
1.022 3.947 30.534
Diagonalized sT*s matrix:
sDSO 36.286 29.725 41.020 iso= 35.677
sPSO -10.682 0.947 -6.837 iso= -5.524
--------------- --------------- ---------------
Total 25.604 30.672 34.183 iso= 30.153
Orientation:
X 0.0443575 0.8459646 0.5313909
Y 0.7976126 -0.3502707 0.4910444
Z -0.6015369 -0.4020626 0.6902892
--------------
Nucleus 15H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
28.782 2.497 1.473
-1.339 42.055 -7.258
-0.659 -5.970 31.911
Paramagnetic contribution to the shielding tensor (ppm):
-0.267 -2.194 -2.906
1.476 -10.782 3.922
0.129 3.709 -4.163
Total shielding tensor (ppm):
28.515 0.303 -1.433
0.138 31.273 -3.336
-0.531 -2.261 27.747
Diagonalized sT*s matrix:
sDSO 29.028 28.768 44.952 iso= 34.249
sPSO -3.053 -0.127 -12.032 iso= -5.071
--------------- --------------- ---------------
Total 25.975 28.641 32.920 iso= 29.179
Orientation:
X 0.2966240 0.9434102 0.1482953
Y 0.4455164 -0.2740511 0.8522976
Z 0.8447067 -0.1867439 -0.5015948
--------------
Nucleus 16H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
27.873 3.327 -2.509
2.743 26.967 -3.378
-0.858 -5.368 46.086
Paramagnetic contribution to the shielding tensor (ppm):
-1.781 -2.195 4.101
-1.411 -2.195 3.498
2.688 5.966 -21.711
Total shielding tensor (ppm):
26.092 1.132 1.591
1.332 24.771 0.120
1.830 0.598 24.375
Diagonalized sT*s matrix:
sDSO 37.076 33.255 30.594 iso= 33.642
sPSO -13.857 -8.915 -2.916 iso= -8.563
--------------- --------------- ---------------
Total 23.220 24.341 27.678 iso= 25.080
Orientation:
X 0.5749275 0.1736859 0.7995571
Y -0.2857375 -0.8730626 0.3951150
Z -0.7666893 0.4556259 0.4523191
--------------
Nucleus 17H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
25.772 6.940 1.227
11.643 29.354 9.340
8.325 3.861 37.042
Paramagnetic contribution to the shielding tensor (ppm):
0.118 -4.533 -1.288
-10.002 -3.858 -9.509
-8.925 -4.779 -13.102
Total shielding tensor (ppm):
25.890 2.407 -0.061
1.640 25.496 -0.169
-0.600 -0.918 23.940
Diagonalized sT*s matrix:
sDSO 25.714 32.058 34.396 iso= 30.723
sPSO -2.162 -8.106 -6.574 iso= -5.614
--------------- --------------- ---------------
Total 23.551 23.952 27.822 iso= 25.108
Orientation:
X -0.5285113 0.4453758 -0.7227145
Y 0.6769669 -0.2925808 -0.6753609
Z 0.5122418 0.8461896 0.1468723
--------------
Nucleus 18H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
25.457 9.502 -5.630
17.176 32.910 -1.019
-9.255 -1.157 27.774
Paramagnetic contribution to the shielding tensor (ppm):
-0.910 -8.993 5.674
-16.138 -7.047 2.406
9.812 3.193 -2.644
Total shielding tensor (ppm):
24.547 0.509 0.044
1.039 25.863 1.387
0.556 2.036 25.130
Diagonalized sT*s matrix:
sDSO 21.450 31.920 32.771 iso= 28.714
sPSO 2.207 -7.499 -5.308 iso= -3.533
--------------- --------------- ---------------
Total 23.657 24.421 27.462 iso= 25.180
Orientation:
X -0.3341142 0.9030870 0.2698179
Y 0.6453413 0.0105471 0.7638216
Z -0.6869515 -0.4293282 0.5863232
--------------
Nucleus 19H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
24.153 1.224 -8.720
4.744 24.080 -1.622
-13.780 4.358 39.388
Paramagnetic contribution to the shielding tensor (ppm):
0.768 0.533 8.729
-3.570 2.010 2.121
13.203 -3.634 -14.220
Total shielding tensor (ppm):
24.921 1.756 0.009
1.175 26.090 0.499
-0.578 0.725 25.168
Diagonalized sT*s matrix:
sDSO 16.950 45.194 25.477 iso= 29.207
sPSO 6.746 -19.858 1.670 iso= -3.814
--------------- --------------- ---------------
Total 23.695 25.336 27.147 iso= 25.393
Orientation:
X -0.7463480 -0.4173027 -0.5184816
Y 0.5468012 0.0596632 -0.8351340
Z -0.3794379 0.9068069 -0.1836521
--------------
Nucleus 20H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
32.139 -7.493 0.721
-15.561 32.655 -4.137
2.600 -1.655 19.678
Paramagnetic contribution to the shielding tensor (ppm):
-1.737 2.431 -2.012
12.391 -2.639 3.555
-3.235 0.509 4.991
Total shielding tensor (ppm):
30.402 -5.062 -1.292
-3.170 30.016 -0.581
-0.635 -1.147 24.668
Diagonalized sT*s matrix:
sDSO 19.282 21.398 43.791 iso= 28.157
sPSO 4.625 5.453 -9.464 iso= 0.205
--------------- --------------- ---------------
Total 23.907 26.851 34.327 iso= 28.362
Orientation:
X 0.3661397 0.5973417 -0.7135297
Y 0.3504722 0.6217951 0.7003857
Z 0.8620388 -0.5065114 0.0183122
--------------
Nucleus 21H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
26.761 0.690 2.596
-1.941 32.714 4.753
1.907 4.604 34.514
Paramagnetic contribution to the shielding tensor (ppm):
0.928 -0.219 -3.396
2.874 -3.508 -0.514
-2.335 -1.789 -4.295
Total shielding tensor (ppm):
27.689 0.471 -0.800
0.933 29.207 4.239
-0.429 2.815 30.219
Diagonalized sT*s matrix:
sDSO 29.958 25.643 38.388 iso= 31.330
sPSO -4.247 2.485 -5.113 iso= -2.292
--------------- --------------- ---------------
Total 25.711 28.128 33.274 iso= 29.038
Orientation:
X -0.4256724 0.9048674 0.0042321
Y 0.6920747 0.3225492 0.6457512
Z -0.5829542 -0.2778074 0.7635362
--------------
Nucleus 22H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
28.376 0.171 3.500
-1.365 33.938 11.557
2.004 5.926 31.082
Paramagnetic contribution to the shielding tensor (ppm):
-2.453 -3.674 -5.623
-0.322 -6.084 -10.594
-2.956 -6.424 -6.513
Total shielding tensor (ppm):
25.924 -3.503 -2.124
-1.687 27.854 0.963
-0.951 -0.498 24.568
Diagonalized sT*s matrix:
sDSO 35.933 22.612 34.852 iso= 31.132
sPSO -12.810 2.734 -4.974 iso= -5.017
--------------- --------------- ---------------
Total 23.123 25.345 29.878 iso= 26.115
Orientation:
X 0.6856382 -0.4464953 0.5749281
Y 0.3158505 -0.5291065 -0.7875816
Z 0.6558496 0.7215873 -0.2217499
--------------
Nucleus 23H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
37.871 -5.890 6.716
-9.036 24.834 5.226
12.481 4.284 15.869
Paramagnetic contribution to the shielding tensor (ppm):
-11.069 3.862 -7.061
5.551 2.577 -5.802
-13.620 -3.986 8.473
Total shielding tensor (ppm):
26.802 -2.027 -0.345
-3.485 27.410 -0.576
-1.140 0.298 24.342
Diagonalized sT*s matrix:
sDSO 30.914 9.745 37.914 iso= 26.191
sPSO -7.233 15.222 -8.009 iso= -0.007
--------------- --------------- ---------------
Total 23.681 24.968 29.905 iso= 26.185
Orientation:
X 0.5408828 0.4923451 -0.6819399
Y 0.4473732 0.5181700 0.7289424
Z 0.7122520 -0.6993541 0.0600073
--------------------------------
CHEMICAL SHIELDING SUMMARY (ppm)
--------------------------------
Nucleus Element Isotropic Anisotropy
------- ------- ------------ ------------
0 C 31.494 169.010
1 C 140.151 26.735
2 C 139.454 40.485
3 C 139.896 25.927
4 C 41.584 157.155
5 C 48.606 157.672
6 C 48.052 158.086
7 C 46.438 148.294
8 C 143.823 15.669
9 C 61.315 129.617
10 H 25.252 4.856
11 H 29.136 5.639
12 H 28.908 4.587
13 H 29.218 4.497
14 H 30.153 6.045
15 H 29.179 5.612
16 H 25.080 3.898
17 H 25.108 4.070
18 H 25.180 3.423
19 H 25.393 2.632
20 H 28.362 8.948
21 H 29.038 6.355
22 H 26.115 5.644
23 H 26.185 5.580
NMR shielding tensor and spin rotation calculation done in 2.2 sec
Maximum memory used throughout the entire PROP-calculation: 141.0 MB
--------------------------------
SUGGESTED CITATIONS FOR THIS RUN
--------------------------------
Below you find a list of papers that are relevant to this ORCA run
We neither can nor want to force you to cite these papers, but we appreciate if you do
You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
The only thing we kindly ask in return is that you cite our papers,
We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.
Please note that relegating all ORCA citations to the supporting information does *not* help us.
SI sections are not indexed - citations you put there will not count into any citation statistics
But we need these citations in order to attract the funding resources that allow us to do what we are doing
Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper
In addition to the list printed below, the program has created the file orca_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 ... 153.407 sec (= 2.557 min)
Startup calculation ... 4.306 sec (= 0.072 min) 2.8 %
SCF iterations ... 82.074 sec (= 1.368 min) 53.5 %
Property integrals ... 57.523 sec (= 0.959 min) 37.5 %
SCF Response ... 6.288 sec (= 0.105 min) 4.1 %
Property calculations ... 3.216 sec (= 0.054 min) 2.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 2 minutes 34 seconds 155 msec
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