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*****************
* O R C A *
*****************
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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 13:30:27 2026
* Host name: algochem-pc1
* Process ID: 52149
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,10}
***********************************
***************************************
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 2.414763 0.484424 -0.136508
C 1.111498 -0.233779 -0.355275
C -0.095024 0.669414 -0.028862
C -1.426009 -0.010568 -0.375049
C -2.655128 0.737251 0.093515
C -2.690669 1.922687 0.724998
C -1.451842 -1.445583 0.117621
C -0.352061 -2.113222 0.516967
C 1.033977 -1.527254 0.484296
C 3.355494 0.702337 -1.070999
H 2.585174 0.851952 0.894290
H 1.045012 -0.519813 -1.429290
H -0.005675 1.634260 -0.568878
H -0.080217 0.907155 1.058360
H -1.509636 -0.054171 -1.491807
H -3.612003 0.228089 -0.128280
H -1.777546 2.484913 0.975938
H -3.648731 2.381545 1.014412
H -2.434919 -1.946317 0.149829
H -0.454827 -3.148334 0.885435
H 1.757587 -2.273365 0.090059
H 1.376698 -1.320482 1.526410
H 4.289302 1.237766 -0.838413
H 3.224783 0.351095 -2.108769
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 4.563241 0.915429 -0.257963
1 C 6.0000 0 12.011 2.100427 -0.441778 -0.671372
2 C 6.0000 0 12.011 -0.179569 1.265009 -0.054541
3 C 6.0000 0 12.011 -2.694766 -0.019971 -0.708740
4 C 6.0000 0 12.011 -5.017465 1.393202 0.176718
5 C 6.0000 0 12.011 -5.084628 3.633352 1.370048
6 C 6.0000 0 12.011 -2.743584 -2.731756 0.222271
7 C 6.0000 0 12.011 -0.665299 -3.993411 0.976926
8 C 6.0000 0 12.011 1.953933 -2.886092 0.915187
9 C 6.0000 0 12.011 6.340965 1.327225 -2.023895
10 H 1.0000 0 1.008 4.885271 1.609956 1.689963
11 H 1.0000 0 1.008 1.974786 -0.982304 -2.700967
12 H 1.0000 0 1.008 -0.010724 3.088304 -1.075024
13 H 1.0000 0 1.008 -0.151588 1.714275 2.000011
14 H 1.0000 0 1.008 -2.852799 -0.102368 -2.819107
15 H 1.0000 0 1.008 -6.825696 0.431026 -0.242414
16 H 1.0000 0 1.008 -3.359075 4.695805 1.844256
17 H 1.0000 0 1.008 -6.895102 4.500468 1.916961
18 H 1.0000 0 1.008 -4.601330 -3.678006 0.283136
19 H 1.0000 0 1.008 -0.859498 -5.949489 1.673230
20 H 1.0000 0 1.008 3.321358 -4.296037 0.170187
21 H 1.0000 0 1.008 2.601582 -2.495349 2.884497
22 H 1.0000 0 1.008 8.105606 2.339039 -1.584371
23 H 1.0000 0 1.008 6.093957 0.663473 -3.984996
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.504052595398 0.00000000 0.00000000
C 2 1 0 1.542075996280 111.56065568 0.00000000
C 3 2 1 1.534191001642 111.80290081 174.62608592
C 4 3 2 1.513115658176 114.56924785 171.97575749
C 5 4 3 1.343611719235 127.09010544 2.26715457
C 4 3 2 1.517451522459 111.14003427 45.60999715
C 7 4 3 1.347121861599 123.43756787 345.70229600
C 8 7 4 1.505166844144 123.53202448 358.20677057
C 1 2 3 1.343776141703 125.65431046 239.30586328
H 1 2 3 1.107547405987 115.28699640 59.40860249
H 2 1 3 1.113437945095 108.34342442 118.67365953
H 3 2 1 1.109291813624 110.08230620 51.77223080
H 3 2 1 1.113010201038 108.75151550 295.11170164
H 4 3 2 1.120733298917 107.86806133 289.10885372
H 5 4 3 1.106367357569 114.39491668 181.91010978
H 6 5 4 1.101300400347 122.38258819 359.69876786
H 6 5 4 1.100996786282 120.94828564 179.46716064
H 7 4 3 1.103726543103 116.97918708 165.19286220
H 8 7 4 1.103533583687 119.19814212 178.55534284
H 9 8 7 1.111627576390 110.23233690 223.44092013
H 9 8 7 1.116339523989 109.54526459 108.61601998
H 10 1 2 1.101261931741 121.70776300 180.00186793
H 10 1 2 1.103368878021 121.30007411 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.842247496315 0.00000000 0.00000000
C 2 1 0 2.914101310662 111.56065568 0.00000000
C 3 2 1 2.899200830229 111.80290081 174.62608592
C 4 3 2 2.859374202901 114.56924785 171.97575749
C 5 4 3 2.539058179682 127.09010544 2.26715457
C 4 3 2 2.867567798950 111.14003427 45.60999715
C 7 4 3 2.545691387440 123.43756787 345.70229600
C 8 7 4 2.844353121290 123.53202448 358.20677057
C 1 2 3 2.539368893117 125.65431046 239.30586328
H 1 2 3 2.092961277651 115.28699640 59.40860249
H 2 1 3 2.104092783345 108.34342442 118.67365953
H 3 2 1 2.096257730350 110.08230620 51.77223080
H 3 2 1 2.103284464222 108.75151550 295.11170164
H 4 3 2 2.117879004120 107.86806133 289.10885372
H 5 4 3 2.090731309315 114.39491668 181.91010978
H 6 5 4 2.081156147834 122.38258819 359.69876786
H 6 5 4 2.080582400401 120.94828564 179.46716064
H 7 4 3 2.085740893203 116.97918708 165.19286220
H 8 7 4 2.085376252752 119.19814212 178.55534284
H 9 8 7 2.100671682291 110.23233690 223.44092013
H 9 8 7 2.109575972812 109.54526459 108.61601998
H 10 1 2 2.081083452703 121.70776300 180.00186793
H 10 1 2 2.085065004151 121.30007411 0.00000000
---------------------
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 ... 48925
Total number of primitive shell pairs ... 156605
Primitive shell pairs kept ... 88188
la=0 lb=0: 5046 shell pairs
la=1 lb=0: 11929 shell pairs
la=1 lb=1: 6794 shell pairs
la=2 lb=0: 6004 shell pairs
la=2 lb=1: 6781 shell pairs
la=2 lb=2: 1732 shell pairs
la=3 lb=0: 2888 shell pairs
la=3 lb=1: 3140 shell pairs
la=3 lb=2: 1584 shell pairs
la=3 lb=3: 379 shell pairs
la=4 lb=0: 887 shell pairs
la=4 lb=1: 996 shell pairs
la=4 lb=2: 498 shell pairs
la=4 lb=3: 224 shell pairs
la=4 lb=4: 43 shell pairs
Checking whether 4 symmetric matrices of dimension 1182 fit in memory
:Max Core in MB = 4096.00
MB in use = 69.22
MB left = 4026.78
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= 499.895111310337 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 4.398e-06
Time for diagonalization ... 0.104 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 ... 0.175 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 ... 109551
Total number of batches ... 1727
Average number of points per batch ... 63
Average number of grid points per atom ... 4565
Grids setup in 0.4 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 3.7 seconds
Maximum memory used throughout the entire STARTUP-calculation: 126.0 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 .... 499.8951113103 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 = 73.992218640
EX = -55.178562780
EC = -2.412562302
EX+EC = -57.591125082
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 ( 0.9 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
Finished Guess after 1.5 sec
Maximum memory used throughout the entire GUESS-calculation: 120.3 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 -389.3982970784172153 0.00e+00 1.11e-03 2.19e-02 1.71e-01 0.700 5.3
2 -389.5246621065547856 -1.26e-01 8.24e-04 1.69e-02 8.50e-02 0.700 5.1
***Turning on AO-DIIS***
3 -389.5728637072052720 -4.82e-02 4.63e-04 1.05e-02 2.79e-02 0.700 4.6
4 -389.6004280834242195 -2.76e-02 1.05e-03 3.16e-02 1.45e-02 0.000 4.3
5 -389.6613803767768900 -6.10e-02 1.14e-04 3.54e-03 5.88e-03 0.000 4.4
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -389.6618725854719401 -4.92e-04 4.96e-05 7.84e-04 1.14e-03 4.4
*** Restarting incremental Fock matrix formation ***
7 -389.6619052714004852 -3.27e-05 6.30e-05 1.10e-03 2.75e-04 4.6
8 -389.6618997699815168 5.50e-06 1.78e-05 4.06e-04 8.88e-04 3.8
9 -389.6619106758680005 -1.09e-05 1.69e-05 2.81e-04 1.59e-04 4.1
10 -389.6619102580369258 4.18e-07 4.42e-06 1.11e-04 1.13e-04 3.9
11 -389.6619114345609773 -1.18e-06 4.38e-06 8.39e-05 4.72e-05 3.5
12 -389.6619114039714873 3.06e-08 1.77e-06 4.41e-05 9.21e-05 3.5
13 -389.6619115548509740 -1.51e-07 2.15e-06 9.24e-05 5.90e-06 3.4
14 -389.6619114339596877 1.21e-07 1.21e-06 4.72e-05 7.25e-06 3.3
15 -389.6619116846166548 -2.51e-07 2.04e-06 7.12e-05 1.47e-06 3.2
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 15 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -389.66191158979296 Eh -10603.23967 eV
Components:
Nuclear Repulsion : 499.89511131033674 Eh 13602.83753 eV
Electronic Energy : -889.55702290012971 Eh -24206.07721 eV
One Electron Energy: -1514.58425925958136 Eh -41213.93297 eV
Two Electron Energy: 625.02723635945165 Eh 17007.85576 eV
Virial components:
Potential Energy : -777.08769763592454 Eh -21145.63128 eV
Kinetic Energy : 387.42578604613163 Eh 10542.39160 eV
Virial Ratio : 2.00577175196954
DFT components:
N(Alpha) : 37.000002178560 electrons
N(Beta) : 37.000002178560 electrons
N(Total) : 74.000004357121 electrons
E(X) : -57.107643875765 Eh
E(C) : -2.410928059334 Eh
E(XC) : -59.518571935099 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 2.5066e-07 Tolerance : 1.0000e-08
Last MAX-Density change ... 7.1246e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.0449e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.1379e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.4744e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 6.9199e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -10.006477 -272.2901
1 2.0000 -10.001535 -272.1556
2 2.0000 -9.996485 -272.0182
3 2.0000 -9.996405 -272.0160
4 2.0000 -9.994456 -271.9630
5 2.0000 -9.992238 -271.9026
6 2.0000 -9.989688 -271.8332
7 2.0000 -9.989070 -271.8164
8 2.0000 -9.986444 -271.7449
9 2.0000 -9.985029 -271.7065
10 2.0000 -0.789052 -21.4712
11 2.0000 -0.738794 -20.1036
12 2.0000 -0.712096 -19.3771
13 2.0000 -0.670954 -18.2576
14 2.0000 -0.663969 -18.0675
15 2.0000 -0.584198 -15.8968
16 2.0000 -0.566898 -15.4261
17 2.0000 -0.514265 -13.9939
18 2.0000 -0.500017 -13.6061
19 2.0000 -0.474764 -12.9190
20 2.0000 -0.447616 -12.1802
21 2.0000 -0.427895 -11.6436
22 2.0000 -0.404276 -11.0009
23 2.0000 -0.402785 -10.9603
24 2.0000 -0.386120 -10.5069
25 2.0000 -0.368347 -10.0232
26 2.0000 -0.366122 -9.9627
27 2.0000 -0.355888 -9.6842
28 2.0000 -0.341839 -9.3019
29 2.0000 -0.322456 -8.7745
30 2.0000 -0.318237 -8.6597
31 2.0000 -0.297392 -8.0925
32 2.0000 -0.292835 -7.9684
33 2.0000 -0.275614 -7.4998
34 2.0000 -0.233426 -6.3519
35 2.0000 -0.229819 -6.2537
36 2.0000 -0.218243 -5.9387
37 0.0000 -0.032384 -0.8812
38 0.0000 -0.025862 -0.7037
39 0.0000 -0.010843 -0.2951
40 0.0000 -0.003128 -0.0851
41 0.0000 0.004252 0.1157
42 0.0000 0.009947 0.2707
43 0.0000 0.012795 0.3482
44 0.0000 0.024579 0.6688
45 0.0000 0.032228 0.8770
46 0.0000 0.035736 0.9724
47 0.0000 0.043828 1.1926
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.164431
1 C : -0.171216
2 C : -0.212234
3 C : -0.078560
4 C : -0.078769
5 C : -0.271505
6 C : -0.155617
7 C : -0.174800
8 C : -0.104337
9 C : -0.235679
10 H : 0.099474
11 H : 0.113604
12 H : 0.165988
13 H : 0.137537
14 H : 0.127995
15 H : 0.107472
16 H : 0.095199
17 H : 0.122730
18 H : 0.109219
19 H : 0.111483
20 H : 0.123299
21 H : 0.120775
22 H : 0.114714
23 H : 0.097658
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.244108 s : 3.244108
pz : 0.969791 p : 2.826994
px : 0.912758
py : 0.944445
dz2 : 0.019105 d : 0.084270
dxz : 0.019214
dyz : 0.016614
dx2y2 : 0.016786
dxy : 0.012550
f0 : 0.001311 f : 0.008479
f+1 : 0.001593
f-1 : 0.000677
f+2 : 0.000983
f-2 : 0.001583
f+3 : 0.001438
f-3 : 0.000894
g0 : 0.000054 g : 0.000581
g+1 : 0.000104
g-1 : 0.000042
g+2 : 0.000083
g-2 : 0.000083
g+3 : 0.000062
g-3 : 0.000071
g+4 : 0.000047
g-4 : 0.000034
1 C s : 3.401939 s : 3.401939
pz : 1.023418 p : 2.635355
px : 0.782899
py : 0.829038
dz2 : 0.040138 d : 0.124329
dxz : 0.017575
dyz : 0.021155
dx2y2 : 0.024843
dxy : 0.020617
f0 : 0.001045 f : 0.009064
f+1 : 0.000817
f-1 : 0.001318
f+2 : 0.000744
f-2 : 0.001531
f+3 : 0.002305
f-3 : 0.001305
g0 : 0.000069 g : 0.000530
g+1 : 0.000034
g-1 : 0.000079
g+2 : 0.000034
g-2 : 0.000044
g+3 : 0.000026
g-3 : 0.000065
g+4 : 0.000090
g-4 : 0.000090
2 C s : 3.310597 s : 3.310597
pz : 1.091447 p : 2.783811
px : 0.709976
py : 0.982388
dz2 : 0.030176 d : 0.109856
dxz : 0.018081
dyz : 0.022663
dx2y2 : 0.033121
dxy : 0.005815
f0 : 0.000993 f : 0.007514
f+1 : 0.000983
f-1 : 0.000494
f+2 : 0.000915
f-2 : 0.001036
f+3 : 0.001974
f-3 : 0.001119
g0 : 0.000080 g : 0.000457
g+1 : 0.000032
g-1 : 0.000060
g+2 : 0.000015
g-2 : 0.000038
g+3 : 0.000013
g-3 : 0.000055
g+4 : 0.000089
g-4 : 0.000075
3 C s : 3.465257 s : 3.465257
pz : 0.941852 p : 2.491583
px : 0.760784
py : 0.788947
dz2 : 0.041486 d : 0.112199
dxz : 0.017652
dyz : 0.018760
dx2y2 : 0.017424
dxy : 0.016877
f0 : 0.001141 f : 0.008983
f+1 : 0.001048
f-1 : 0.001079
f+2 : 0.000951
f-2 : 0.001106
f+3 : 0.002468
f-3 : 0.001190
g0 : 0.000106 g : 0.000538
g+1 : 0.000042
g-1 : 0.000041
g+2 : 0.000030
g-2 : 0.000031
g+3 : 0.000027
g-3 : 0.000072
g+4 : 0.000097
g-4 : 0.000092
4 C s : 3.203030 s : 3.203030
pz : 0.934164 p : 2.790806
px : 0.949748
py : 0.906894
dz2 : 0.018117 d : 0.076098
dxz : 0.008282
dyz : 0.014578
dx2y2 : 0.020271
dxy : 0.014850
f0 : 0.000497 f : 0.008261
f+1 : 0.000838
f-1 : 0.001436
f+2 : 0.001063
f-2 : 0.001272
f+3 : 0.002005
f-3 : 0.001150
g0 : 0.000045 g : 0.000573
g+1 : 0.000018
g-1 : 0.000048
g+2 : 0.000085
g-2 : 0.000031
g+3 : 0.000048
g-3 : 0.000104
g+4 : 0.000087
g-4 : 0.000106
5 C s : 3.253216 s : 3.253216
pz : 0.966712 p : 2.953908
px : 1.041190
py : 0.946005
dz2 : 0.010017 d : 0.058305
dxz : 0.006080
dyz : 0.009606
dx2y2 : 0.012894
dxy : 0.019707
f0 : 0.000509 f : 0.005604
f+1 : 0.000387
f-1 : 0.001229
f+2 : 0.000841
f-2 : 0.000919
f+3 : 0.000958
f-3 : 0.000761
g0 : 0.000033 g : 0.000472
g+1 : 0.000015
g-1 : 0.000044
g+2 : 0.000075
g-2 : 0.000012
g+3 : 0.000041
g-3 : 0.000096
g+4 : 0.000063
g-4 : 0.000091
6 C s : 3.251253 s : 3.251253
pz : 0.963102 p : 2.814878
px : 0.947199
py : 0.904577
dz2 : 0.016008 d : 0.080403
dxz : 0.010875
dyz : 0.012404
dx2y2 : 0.012809
dxy : 0.028306
f0 : 0.000651 f : 0.008507
f+1 : 0.000973
f-1 : 0.001215
f+2 : 0.000925
f-2 : 0.000919
f+3 : 0.002380
f-3 : 0.001443
g0 : 0.000048 g : 0.000575
g+1 : 0.000030
g-1 : 0.000021
g+2 : 0.000043
g-2 : 0.000062
g+3 : 0.000031
g-3 : 0.000094
g+4 : 0.000110
g-4 : 0.000135
7 C s : 3.275730 s : 3.275730
pz : 0.958258 p : 2.810938
px : 0.867081
py : 0.985599
dz2 : 0.007731 d : 0.079247
dxz : 0.022065
dyz : 0.010441
dx2y2 : 0.027337
dxy : 0.011673
f0 : 0.001039 f : 0.008301
f+1 : 0.000910
f-1 : 0.000606
f+2 : 0.000895
f-2 : 0.001137
f+3 : 0.002294
f-3 : 0.001419
g0 : 0.000039 g : 0.000584
g+1 : 0.000047
g-1 : 0.000023
g+2 : 0.000024
g-2 : 0.000061
g+3 : 0.000028
g-3 : 0.000106
g+4 : 0.000135
g-4 : 0.000119
8 C s : 3.245347 s : 3.245347
pz : 0.988688 p : 2.750109
px : 0.888716
py : 0.872705
dz2 : 0.029078 d : 0.101289
dxz : 0.018197
dyz : 0.010167
dx2y2 : 0.008352
dxy : 0.035495
f0 : 0.000880 f : 0.007133
f+1 : 0.000645
f-1 : 0.000999
f+2 : 0.000926
f-2 : 0.001078
f+3 : 0.001523
f-3 : 0.001082
g0 : 0.000038 g : 0.000460
g+1 : 0.000054
g-1 : 0.000064
g+2 : 0.000043
g-2 : 0.000033
g+3 : 0.000038
g-3 : 0.000050
g+4 : 0.000079
g-4 : 0.000060
9 C s : 3.255891 s : 3.255891
pz : 0.965654 p : 2.915688
px : 0.960816
py : 0.989218
dz2 : 0.019732 d : 0.058080
dxz : 0.008857
dyz : 0.009156
dx2y2 : 0.007587
dxy : 0.012748
f0 : 0.000894 f : 0.005552
f+1 : 0.001014
f-1 : 0.000503
f+2 : 0.000808
f-2 : 0.001143
f+3 : 0.000401
f-3 : 0.000789
g0 : 0.000048 g : 0.000469
g+1 : 0.000088
g-1 : 0.000039
g+2 : 0.000072
g-2 : 0.000064
g+3 : 0.000057
g-3 : 0.000065
g+4 : 0.000017
g-4 : 0.000019
10 H s : 0.851948 s : 0.851948
pz : 0.016856 p : 0.043634
px : 0.011066
py : 0.015712
dz2 : 0.001509 d : 0.004865
dxz : 0.001445
dyz : 0.001374
dx2y2 : 0.000201
dxy : 0.000336
f0 : 0.000029 f : 0.000079
f+1 : 0.000007
f-1 : 0.000039
f+2 : 0.000002
f-2 : 0.000002
f+3 : 0.000000
f-3 : 0.000000
11 H s : 0.826291 s : 0.826291
pz : 0.021072 p : 0.053279
px : 0.016883
py : 0.015324
dz2 : 0.002104 d : 0.006744
dxz : 0.001778
dyz : 0.002116
dx2y2 : 0.000237
dxy : 0.000509
f0 : 0.000050 f : 0.000082
f+1 : 0.000000
f-1 : 0.000028
f+2 : 0.000000
f-2 : 0.000002
f+3 : 0.000001
f-3 : 0.000000
12 H s : 0.789063 s : 0.789063
pz : 0.011559 p : 0.039472
px : 0.014980
py : 0.012933
dz2 : 0.001226 d : 0.005394
dxz : 0.000281
dyz : 0.001116
dx2y2 : 0.001108
dxy : 0.001664
f0 : 0.000017 f : 0.000083
f+1 : 0.000000
f-1 : 0.000002
f+2 : 0.000039
f-2 : -0.000000
f+3 : 0.000003
f-3 : 0.000022
13 H s : 0.814462 s : 0.814462
pz : 0.012187 p : 0.042619
px : 0.015549
py : 0.014882
dz2 : 0.001331 d : 0.005300
dxz : 0.001613
dyz : 0.001796
dx2y2 : 0.000150
dxy : 0.000410
f0 : 0.000058 f : 0.000081
f+1 : -0.000001
f-1 : 0.000021
f+2 : 0.000000
f-2 : 0.000002
f+3 : 0.000001
f-3 : 0.000000
14 H s : 0.814511 s : 0.814511
pz : 0.016538 p : 0.050905
px : 0.016544
py : 0.017823
dz2 : 0.001811 d : 0.006506
dxz : 0.002106
dyz : 0.002176
dx2y2 : 0.000187
dxy : 0.000226
f0 : 0.000073 f : 0.000083
f+1 : 0.000004
f-1 : 0.000004
f+2 : 0.000001
f-2 : 0.000001
f+3 : 0.000000
f-3 : 0.000000
15 H s : 0.844681 s : 0.844681
pz : 0.015489 p : 0.042785
px : 0.015304
py : 0.011992
dz2 : 0.000684 d : 0.004981
dxz : 0.000970
dyz : 0.000447
dx2y2 : 0.001680
dxy : 0.001200
f0 : 0.000007 f : 0.000081
f+1 : 0.000016
f-1 : 0.000005
f+2 : 0.000004
f-2 : 0.000007
f+3 : -0.000003
f-3 : 0.000046
16 H s : 0.853232 s : 0.853232
pz : 0.016798 p : 0.046800
px : 0.017491
py : 0.012512
dz2 : 0.000565 d : 0.004681
dxz : 0.000926
dyz : 0.000512
dx2y2 : 0.001323
dxy : 0.001354
f0 : 0.000009 f : 0.000088
f+1 : 0.000013
f-1 : 0.000006
f+2 : 0.000003
f-2 : 0.000013
f+3 : -0.000002
f-3 : 0.000046
17 H s : 0.830496 s : 0.830496
pz : 0.016728 p : 0.042296
px : 0.012413
py : 0.013156
dz2 : 0.000626 d : 0.004393
dxz : 0.000954
dyz : 0.000416
dx2y2 : 0.001271
dxy : 0.001126
f0 : 0.000011 f : 0.000085
f+1 : 0.000011
f-1 : 0.000003
f+2 : 0.000008
f-2 : 0.000011
f+3 : -0.000000
f-3 : 0.000041
18 H s : 0.842898 s : 0.842898
pz : 0.016679 p : 0.042976
px : 0.013901
py : 0.012396
dz2 : 0.000561 d : 0.004827
dxz : 0.001106
dyz : 0.000269
dx2y2 : 0.001312
dxy : 0.001579
f0 : 0.000000 f : 0.000081
f+1 : 0.000026
f-1 : 0.000007
f+2 : 0.000000
f-2 : -0.000001
f+3 : -0.000005
f-3 : 0.000053
19 H s : 0.840660 s : 0.840660
pz : 0.016793 p : 0.042923
px : 0.009912
py : 0.016218
dz2 : 0.000743 d : 0.004854
dxz : 0.000198
dyz : 0.001281
dx2y2 : 0.001179
dxy : 0.001453
f0 : 0.000015 f : 0.000080
f+1 : -0.000000
f-1 : 0.000007
f+2 : 0.000026
f-2 : -0.000000
f+3 : -0.000000
f-3 : 0.000033
20 H s : 0.829134 s : 0.829134
pz : 0.012865 p : 0.041777
px : 0.013806
py : 0.015106
dz2 : 0.000968 d : 0.005704
dxz : 0.000719
dyz : 0.000922
dx2y2 : 0.001860
dxy : 0.001237
f0 : 0.000015 f : 0.000086
f+1 : 0.000002
f-1 : 0.000004
f+2 : -0.000001
f-2 : 0.000028
f+3 : 0.000020
f-3 : 0.000017
21 H s : 0.830948 s : 0.830948
pz : 0.011928 p : 0.042635
px : 0.017442
py : 0.013265
dz2 : 0.001544 d : 0.005558
dxz : 0.001644
dyz : 0.001649
dx2y2 : 0.000360
dxy : 0.000360
f0 : 0.000031 f : 0.000085
f+1 : 0.000033
f-1 : 0.000013
f+2 : 0.000003
f-2 : 0.000004
f+3 : 0.000000
f-3 : 0.000000
22 H s : 0.837460 s : 0.837460
pz : 0.011129 p : 0.043354
px : 0.015072
py : 0.017154
dz2 : 0.000430 d : 0.004386
dxz : 0.001054
dyz : 0.000388
dx2y2 : 0.001254
dxy : 0.001260
f0 : 0.000007 f : 0.000085
f+1 : 0.000013
f-1 : 0.000004
f+2 : 0.000003
f-2 : 0.000009
f+3 : 0.000001
f-3 : 0.000048
23 H s : 0.853192 s : 0.853192
pz : 0.015573 p : 0.044618
px : 0.012477
py : 0.016569
dz2 : 0.001545 d : 0.004446
dxz : 0.001283
dyz : 0.001296
dx2y2 : 0.000127
dxy : 0.000196
f0 : 0.000038 f : 0.000085
f+1 : 0.000005
f-1 : 0.000040
f+2 : 0.000002
f-2 : 0.000001
f+3 : 0.000000
f-3 : 0.000000
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : 0.072304
1 C : -0.051689
2 C : 0.120497
3 C : -0.068957
4 C : 0.078727
5 C : 0.224737
6 C : 0.099502
7 C : 0.095750
8 C : 0.102944
9 C : 0.228539
10 H : -0.068319
11 H : -0.033854
12 H : -0.038061
13 H : -0.036155
14 H : -0.033163
15 H : -0.070481
16 H : -0.098306
17 H : -0.096923
18 H : -0.071851
19 H : -0.075476
20 H : -0.043056
21 H : -0.042879
22 H : -0.098389
23 H : -0.095441
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.560352 s : 2.560352
pz : 0.991455 p : 2.748892
px : 0.946069
py : 0.811367
dz2 : 0.155706 d : 0.562340
dxz : 0.127977
dyz : 0.074918
dx2y2 : 0.101249
dxy : 0.102490
f0 : 0.009281 f : 0.053241
f+1 : 0.011345
f-1 : 0.004449
f+2 : 0.006853
f-2 : 0.008845
f+3 : 0.006755
f-3 : 0.005714
g0 : 0.000212 g : 0.002871
g+1 : 0.000450
g-1 : 0.000289
g+2 : 0.000326
g-2 : 0.000289
g+3 : 0.000200
g-3 : 0.000415
g+4 : 0.000427
g-4 : 0.000263
1 C s : 2.494967 s : 2.494967
pz : 0.934442 p : 2.753438
px : 0.915913
py : 0.903084
dz2 : 0.169320 d : 0.726895
dxz : 0.095106
dyz : 0.126041
dx2y2 : 0.158114
dxy : 0.178314
f0 : 0.010143 f : 0.074091
f+1 : 0.007378
f-1 : 0.010328
f+2 : 0.008138
f-2 : 0.011704
f+3 : 0.015647
f-3 : 0.010753
g0 : 0.000241 g : 0.002298
g+1 : 0.000160
g-1 : 0.000285
g+2 : 0.000227
g-2 : 0.000203
g+3 : 0.000212
g-3 : 0.000262
g+4 : 0.000340
g-4 : 0.000369
2 C s : 2.482999 s : 2.482999
pz : 0.941209 p : 2.751544
px : 0.886317
py : 0.924018
dz2 : 0.130814 d : 0.583229
dxz : 0.082898
dyz : 0.095854
dx2y2 : 0.149027
dxy : 0.124637
f0 : 0.009549 f : 0.059932
f+1 : 0.007611
f-1 : 0.004289
f+2 : 0.008724
f-2 : 0.008116
f+3 : 0.012272
f-3 : 0.009370
g0 : 0.000228 g : 0.001799
g+1 : 0.000099
g-1 : 0.000174
g+2 : 0.000114
g-2 : 0.000204
g+3 : 0.000103
g-3 : 0.000281
g+4 : 0.000348
g-4 : 0.000247
3 C s : 2.497088 s : 2.497088
pz : 0.934849 p : 2.766915
px : 0.915089
py : 0.916977
dz2 : 0.171218 d : 0.728357
dxz : 0.099902
dyz : 0.101726
dx2y2 : 0.180035
dxy : 0.175476
f0 : 0.011131 f : 0.074201
f+1 : 0.007752
f-1 : 0.007542
f+2 : 0.009265
f-2 : 0.009941
f+3 : 0.017824
f-3 : 0.010745
g0 : 0.000436 g : 0.002396
g+1 : 0.000109
g-1 : 0.000083
g+2 : 0.000263
g-2 : 0.000245
g+3 : 0.000242
g-3 : 0.000247
g+4 : 0.000403
g-4 : 0.000369
4 C s : 2.561532 s : 2.561532
pz : 0.823861 p : 2.745368
px : 0.942119
py : 0.979388
dz2 : 0.080657 d : 0.559374
dxz : 0.076093
dyz : 0.086217
dx2y2 : 0.134109
dxy : 0.182298
f0 : 0.003786 f : 0.052125
f+1 : 0.004951
f-1 : 0.004805
f+2 : 0.007126
f-2 : 0.008614
f+3 : 0.013521
f-3 : 0.009321
g0 : 0.000461 g : 0.002874
g+1 : 0.000240
g-1 : 0.000195
g+2 : 0.000245
g-2 : 0.000210
g+3 : 0.000418
g-3 : 0.000458
g+4 : 0.000221
g-4 : 0.000427
5 C s : 2.568659 s : 2.568659
pz : 0.845242 p : 2.798651
px : 0.980000
py : 0.973409
dz2 : 0.036795 d : 0.367782
dxz : 0.043311
dyz : 0.057924
dx2y2 : 0.078576
dxy : 0.151176
f0 : 0.003350 f : 0.037788
f+1 : 0.001569
f-1 : 0.004289
f+2 : 0.006267
f-2 : 0.006223
f+3 : 0.007558
f-3 : 0.008532
g0 : 0.000373 g : 0.002383
g+1 : 0.000269
g-1 : 0.000196
g+2 : 0.000199
g-2 : 0.000064
g+3 : 0.000359
g-3 : 0.000453
g+4 : 0.000086
g-4 : 0.000384
6 C s : 2.552557 s : 2.552557
pz : 0.807060 p : 2.747582
px : 1.011499
py : 0.929023
dz2 : 0.071497 d : 0.544150
dxz : 0.049217
dyz : 0.087247
dx2y2 : 0.163929
dxy : 0.172260
f0 : 0.002786 f : 0.053312
f+1 : 0.005200
f-1 : 0.005654
f+2 : 0.006514
f-2 : 0.006667
f+3 : 0.015986
f-3 : 0.010505
g0 : 0.000403 g : 0.002896
g+1 : 0.000239
g-1 : 0.000163
g+2 : 0.000292
g-2 : 0.000357
g+3 : 0.000284
g-3 : 0.000287
g+4 : 0.000301
g-4 : 0.000571
7 C s : 2.555747 s : 2.555747
pz : 0.811835 p : 2.748000
px : 0.978172
py : 0.957993
dz2 : 0.044853 d : 0.544478
dxz : 0.115276
dyz : 0.046218
dx2y2 : 0.198561
dxy : 0.139570
f0 : 0.004722 f : 0.053122
f+1 : 0.005314
f-1 : 0.001727
f+2 : 0.005625
f-2 : 0.008916
f+3 : 0.016405
f-3 : 0.010412
g0 : 0.000306 g : 0.002903
g+1 : 0.000377
g-1 : 0.000244
g+2 : 0.000137
g-2 : 0.000290
g+3 : 0.000234
g-3 : 0.000404
g+4 : 0.000571
g-4 : 0.000339
8 C s : 2.492042 s : 2.492042
pz : 0.927310 p : 2.761176
px : 0.923736
py : 0.910130
dz2 : 0.129837 d : 0.581462
dxz : 0.097121
dyz : 0.088029
dx2y2 : 0.104642
dxy : 0.161834
f0 : 0.008868 f : 0.060531
f+1 : 0.006882
f-1 : 0.007441
f+2 : 0.007377
f-2 : 0.009141
f+3 : 0.012229
f-3 : 0.008594
g0 : 0.000079 g : 0.001845
g+1 : 0.000327
g-1 : 0.000205
g+2 : 0.000179
g-2 : 0.000081
g+3 : 0.000216
g-3 : 0.000219
g+4 : 0.000373
g-4 : 0.000165
9 C s : 2.572935 s : 2.572935
pz : 0.986454 p : 2.793012
px : 0.967338
py : 0.839219
dz2 : 0.141132 d : 0.365600
dxz : 0.079565
dyz : 0.044098
dx2y2 : 0.042026
dxy : 0.058778
f0 : 0.007104 f : 0.037546
f+1 : 0.009020
f-1 : 0.003171
f+2 : 0.006288
f-2 : 0.006012
f+3 : 0.001101
f-3 : 0.004849
g0 : 0.000201 g : 0.002369
g+1 : 0.000393
g-1 : 0.000291
g+2 : 0.000282
g-2 : 0.000205
g+3 : 0.000158
g-3 : 0.000373
g+4 : 0.000218
g-4 : 0.000248
10 H s : 0.770406 s : 0.770406
pz : 0.114569 p : 0.233081
px : 0.053293
py : 0.065219
dz2 : 0.021371 d : 0.063171
dxz : 0.018564
dyz : 0.017984
dx2y2 : 0.002105
dxy : 0.003147
f0 : 0.000516 f : 0.001661
f+1 : 0.000407
f-1 : 0.000418
f+2 : 0.000128
f-2 : 0.000174
f+3 : 0.000009
f-3 : 0.000009
11 H s : 0.734712 s : 0.734712
pz : 0.116334 p : 0.229518
px : 0.053696
py : 0.059488
dz2 : 0.022247 d : 0.067868
dxz : 0.020095
dyz : 0.021560
dx2y2 : 0.001152
dxy : 0.002815
f0 : 0.000566 f : 0.001755
f+1 : 0.000448
f-1 : 0.000524
f+2 : 0.000063
f-2 : 0.000144
f+3 : 0.000006
f-3 : 0.000003
12 H s : 0.741876 s : 0.741876
pz : 0.074097 p : 0.228797
px : 0.054158
py : 0.100542
dz2 : 0.014569 d : 0.065683
dxz : 0.004120
dyz : 0.016290
dx2y2 : 0.013288
dxy : 0.017416
f0 : 0.000137 f : 0.001705
f+1 : 0.000006
f-1 : 0.000490
f+2 : 0.000278
f-2 : 0.000216
f+3 : 0.000354
f-3 : 0.000224
13 H s : 0.735368 s : 0.735368
pz : 0.117820 p : 0.232886
px : 0.054423
py : 0.060643
dz2 : 0.020863 d : 0.066203
dxz : 0.020182
dyz : 0.022538
dx2y2 : 0.000587
dxy : 0.002034
f0 : 0.000505 f : 0.001698
f+1 : 0.000472
f-1 : 0.000572
f+2 : 0.000036
f-2 : 0.000107
f+3 : 0.000004
f-3 : 0.000002
14 H s : 0.726433 s : 0.726433
pz : 0.120528 p : 0.237398
px : 0.055712
py : 0.061158
dz2 : 0.021624 d : 0.067626
dxz : 0.021975
dyz : 0.022696
dx2y2 : 0.000533
dxy : 0.000799
f0 : 0.000534 f : 0.001707
f+1 : 0.000555
f-1 : 0.000574
f+2 : 0.000015
f-2 : 0.000026
f+3 : 0.000000
f-3 : 0.000002
15 H s : 0.771948 s : 0.771948
pz : 0.061573 p : 0.233525
px : 0.103815
py : 0.068137
dz2 : 0.006936 d : 0.063338
dxz : 0.013991
dyz : 0.005343
dx2y2 : 0.019916
dxy : 0.017152
f0 : 0.000152 f : 0.001670
f+1 : 0.000230
f-1 : 0.000083
f+2 : 0.000121
f-2 : 0.000246
f+3 : 0.000516
f-3 : 0.000322
16 H s : 0.782866 s : 0.782866
pz : 0.068652 p : 0.251480
px : 0.109025
py : 0.073802
dz2 : 0.006886 d : 0.062329
dxz : 0.013417
dyz : 0.006461
dx2y2 : 0.018859
dxy : 0.016706
f0 : 0.000144 f : 0.001632
f+1 : 0.000217
f-1 : 0.000105
f+2 : 0.000101
f-2 : 0.000281
f+3 : 0.000485
f-3 : 0.000298
17 H s : 0.790904 s : 0.790904
pz : 0.068950 p : 0.242506
px : 0.107171
py : 0.066384
dz2 : 0.007295 d : 0.061877
dxz : 0.014801
dyz : 0.005053
dx2y2 : 0.017621
dxy : 0.017106
f0 : 0.000133 f : 0.001637
f+1 : 0.000262
f-1 : 0.000082
f+2 : 0.000158
f-2 : 0.000240
f+3 : 0.000458
f-3 : 0.000305
18 H s : 0.771396 s : 0.771396
pz : 0.063847 p : 0.235264
px : 0.105667
py : 0.065749
dz2 : 0.005526 d : 0.063496
dxz : 0.015791
dyz : 0.003749
dx2y2 : 0.019563
dxy : 0.018868
f0 : 0.000204 f : 0.001695
f+1 : 0.000164
f-1 : 0.000069
f+2 : 0.000142
f-2 : 0.000208
f+3 : 0.000545
f-3 : 0.000362
19 H s : 0.776285 s : 0.776285
pz : 0.070464 p : 0.234352
px : 0.051786
py : 0.112102
dz2 : 0.008409 d : 0.063153
dxz : 0.002374
dyz : 0.017818
dx2y2 : 0.015299
dxy : 0.019252
f0 : 0.000116 f : 0.001687
f+1 : 0.000010
f-1 : 0.000366
f+2 : 0.000306
f-2 : 0.000149
f+3 : 0.000438
f-3 : 0.000301
20 H s : 0.744317 s : 0.744317
pz : 0.068651 p : 0.231419
px : 0.082597
py : 0.080170
dz2 : 0.010783 d : 0.065628
dxz : 0.009170
dyz : 0.011581
dx2y2 : 0.019521
dxy : 0.014574
f0 : 0.000111 f : 0.001692
f+1 : 0.000196
f-1 : 0.000254
f+2 : 0.000141
f-2 : 0.000283
f+3 : 0.000379
f-3 : 0.000328
21 H s : 0.740591 s : 0.740591
pz : 0.109762 p : 0.235211
px : 0.066401
py : 0.059048
dz2 : 0.020758 d : 0.065410
dxz : 0.018877
dyz : 0.019510
dx2y2 : 0.003155
dxy : 0.003110
f0 : 0.000488 f : 0.001667
f+1 : 0.000412
f-1 : 0.000430
f+2 : 0.000161
f-2 : 0.000154
f+3 : 0.000005
f-3 : 0.000016
22 H s : 0.793440 s : 0.793440
pz : 0.060287 p : 0.241744
px : 0.101402
py : 0.080055
dz2 : 0.007137 d : 0.061576
dxz : 0.014922
dyz : 0.005620
dx2y2 : 0.017745
dxy : 0.016152
f0 : 0.000167 f : 0.001628
f+1 : 0.000233
f-1 : 0.000092
f+2 : 0.000106
f-2 : 0.000255
f+3 : 0.000472
f-3 : 0.000302
23 H s : 0.789485 s : 0.789485
pz : 0.112328 p : 0.242457
px : 0.059064
py : 0.071065
dz2 : 0.021324 d : 0.061881
dxz : 0.018240
dyz : 0.017748
dx2y2 : 0.001926
dxy : 0.002643
f0 : 0.000530 f : 0.001619
f+1 : 0.000398
f-1 : 0.000424
f+2 : 0.000110
f-2 : 0.000144
f+3 : 0.000007
f-3 : 0.000006
*****************************
* 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 6.1644 6.0000 -0.1644 3.7686 3.7686 -0.0000
1 C 6.1712 6.0000 -0.1712 3.6060 3.6060 0.0000
2 C 6.2122 6.0000 -0.2122 3.5261 3.5261 -0.0000
3 C 6.0786 6.0000 -0.0786 3.5004 3.5004 0.0000
4 C 6.0788 6.0000 -0.0788 3.7551 3.7551 -0.0000
5 C 6.2715 6.0000 -0.2715 3.9102 3.9102 -0.0000
6 C 6.1556 6.0000 -0.1556 3.8153 3.8153 0.0000
7 C 6.1748 6.0000 -0.1748 3.8159 3.8159 0.0000
8 C 6.1043 6.0000 -0.1043 3.6811 3.6811 0.0000
9 C 6.2357 6.0000 -0.2357 3.8555 3.8555 -0.0000
10 H 0.9005 1.0000 0.0995 1.0242 1.0242 -0.0000
11 H 0.8864 1.0000 0.1136 1.0537 1.0537 -0.0000
12 H 0.8340 1.0000 0.1660 0.9903 0.9903 0.0000
13 H 0.8625 1.0000 0.1375 1.0168 1.0168 -0.0000
14 H 0.8720 1.0000 0.1280 1.0147 1.0147 0.0000
15 H 0.8925 1.0000 0.1075 1.0115 1.0115 0.0000
16 H 0.9048 1.0000 0.0952 1.0327 1.0327 -0.0000
17 H 0.8773 1.0000 0.1227 1.0192 1.0192 -0.0000
18 H 0.8908 1.0000 0.1092 1.0251 1.0251 0.0000
19 H 0.8885 1.0000 0.1115 1.0145 1.0145 0.0000
20 H 0.8767 1.0000 0.1233 1.0050 1.0050 -0.0000
21 H 0.8792 1.0000 0.1208 1.0126 1.0126 0.0000
22 H 0.8853 1.0000 0.1147 1.0230 1.0230 -0.0000
23 H 0.9023 1.0000 0.0977 1.0432 1.0432 -0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.0092 B( 0-C , 9-C ) : 1.7941 B( 0-C , 10-H ) : 1.0105
B( 1-C , 2-C ) : 0.7770 B( 1-C , 8-C ) : 0.7885 B( 1-C , 11-H ) : 0.9897
B( 2-C , 3-C ) : 0.7173 B( 2-C , 12-H ) : 0.9862 B( 2-C , 13-H ) : 0.9728
B( 3-C , 4-C ) : 0.9168 B( 3-C , 6-C ) : 0.9342 B( 3-C , 14-H ) : 0.9585
B( 4-C , 5-C ) : 1.8326 B( 4-C , 15-H ) : 0.9986 B( 5-C , 16-H ) : 1.0083
B( 5-C , 17-H ) : 0.9963 B( 6-C , 7-C ) : 1.7919 B( 6-C , 18-H ) : 1.0090
B( 7-C , 8-C ) : 0.9723 B( 7-C , 19-H ) : 1.0083 B( 8-C , 20-H ) : 0.9809
B( 8-C , 21-H ) : 0.9530 B( 9-C , 22-H ) : 1.0035 B( 9-C , 23-H ) : 1.0151
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 1 min 5 sec
Total time .... 65.740 sec
Sum of individual times .... 62.762 sec ( 95.5%)
SCF preparation .... 0.658 sec ( 1.0%)
Fock matrix formation .... 56.796 sec ( 86.4%)
Startup .... 0.187 sec ( 0.3% of F)
Split-RI-J .... 37.208 sec ( 65.5% of F)
XC integration .... 21.596 sec ( 38.0% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 1.639 sec ( 7.6% of XC)
Density eval. .... 8.305 sec ( 38.5% of XC)
XC-Functional eval. .... 0.121 sec ( 0.6% of XC)
XC-Potential eval. .... 10.395 sec ( 48.1% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.585 sec ( 0.9%)
Total Energy calculation .... 0.238 sec ( 0.4%)
Population analysis .... 0.195 sec ( 0.3%)
Orbital Transformation .... 0.528 sec ( 0.8%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 2.135 sec ( 3.2%)
SOSCF solution .... 1.627 sec ( 2.5%)
Finished LeanSCF after 65.8 sec
Maximum memory used throughout the entire LEANSCF-calculation: 149.6 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 ... ( -0.1170, -0.1261, -0.0045)
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 ( 19.3 sec)
DFT XC-terms ... done ( 29.0 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 ( 0.9 sec)
Calculating the xc-kernel ... done ( 0.0 sec)
Building VXC[dS/dB_ij] ... done ( 6.1 sec)
Transforming to MO basis ... done
Summing VXC[dS/dB_ij] into RHS contribs.... done
GIAO Right hand sides done ( 56.7 sec)
Property integrals calculated in 56.8 sec
Maximum memory used throughout the entire PROPINT-calculation: 319.5 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -389.661911589793
------------------------- --------------------
************************************************************
* 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 ... -0.116959 -0.126144 -0.004538
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 = 1.6242e-01 ( 1.8 sec 0/ 3 done)
ITERATION 1: ||err||_max = 2.1253e-03 ( 1.7 sec 0/ 3 done)
ITERATION 2: ||err||_max = 2.4594e-05 ( 1.7 sec 3/ 3 done)
CP-SCF equations solved in 5.2 sec
Response densities calculated in 0.2 sec
Maximum memory used throughout the entire SCFRESP-calculation: 184.1 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 ... -0.116959 -0.126144 -0.004538
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 : -389.6619115897929646 Eh
Basis : AO
X Y Z
Electronic contribution: -1.493661962 -1.733756964 -0.112088386
Nuclear contribution : 1.521244359 1.640710343 0.059028200
-----------------------------------------
Total Dipole Moment : 0.027582398 -0.093046621 -0.053060186
-----------------------------------------
Magnitude (a.u.) : 0.110606716
Magnitude (Debye) : 0.281139931
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.069963 0.028908 0.022117
Rotational constants in MHz : 2097.425050 866.646568 663.061549
Dipole components along the rotational axes:
x,y,z [a.u.] : -0.044765 0.082319 0.058767
x,y,z [Debye]: -0.113784 0.209238 0.149373
Dipole moment calculation done in 0.1 sec
GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 3.2 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) :
269.087 11.616 -5.536
11.967 247.721 2.058
-6.181 -2.139 264.814
Paramagnetic contribution to the shielding tensor (ppm):
-234.826 -73.379 -33.960
-71.820 -159.442 -70.692
-21.887 -62.064 -306.867
Total shielding tensor (ppm):
34.261 -61.763 -39.496
-59.853 88.279 -68.635
-28.068 -64.203 -42.053
Diagonalized sT*s matrix:
sDSO 276.687 262.330 242.605 iso= 260.541
sPSO -239.998 -355.602 -105.535 iso= -233.712
--------------- --------------- ---------------
Total 36.689 -93.273 137.071 iso= 26.829
Orientation:
X -0.8383306 0.3264602 0.4366069
Y -0.2984091 0.3954481 -0.8686615
Z 0.4562388 0.8585130 0.2340976
--------------
Nucleus 1C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
258.176 1.668 -3.726
4.628 253.711 -8.472
5.850 -6.821 228.495
Paramagnetic contribution to the shielding tensor (ppm):
-118.399 4.824 6.462
4.422 -126.148 13.207
3.439 14.366 -98.014
Total shielding tensor (ppm):
139.777 6.492 2.736
9.050 127.563 4.735
9.289 7.544 130.481
Diagonalized sT*s matrix:
sDSO 253.457 234.915 252.009 iso= 246.794
sPSO -131.272 -106.761 -104.528 iso= -114.187
--------------- --------------- ---------------
Total 122.186 128.154 147.481 iso= 132.607
Orientation:
X 0.2168526 0.5712496 0.7916115
Y -0.8518900 -0.2852589 0.4392162
Z 0.4767163 -0.7696111 0.4247827
--------------
Nucleus 2C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
260.072 -4.645 -2.686
-3.016 252.635 -0.343
-2.214 -4.630 240.081
Paramagnetic contribution to the shielding tensor (ppm):
-108.391 2.256 1.881
-3.950 -119.029 4.663
-2.444 2.534 -96.079
Total shielding tensor (ppm):
151.681 -2.389 -0.805
-6.966 133.606 4.320
-4.658 -2.096 144.002
Diagonalized sT*s matrix:
sDSO 251.494 240.664 260.630 iso= 250.929
sPSO -119.040 -97.524 -106.935 iso= -107.833
--------------- --------------- ---------------
Total 132.454 143.140 153.695 iso= 143.096
Orientation:
X 0.2226193 -0.2862586 -0.9319317
Y 0.9745256 0.0386590 0.2209194
Z -0.0272125 -0.9573722 0.2875726
--------------
Nucleus 3C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
247.282 -2.987 -2.028
-3.312 245.112 -3.345
-0.727 -3.389 228.210
Paramagnetic contribution to the shielding tensor (ppm):
-115.381 0.136 -4.885
1.836 -118.695 5.269
-7.598 1.880 -85.975
Total shielding tensor (ppm):
131.901 -2.852 -6.914
-1.476 126.416 1.924
-8.325 -1.508 142.235
Diagonalized sT*s matrix:
sDSO 240.582 246.479 233.543 iso= 240.201
sPSO -115.442 -117.412 -87.197 iso= -106.684
--------------- --------------- ---------------
Total 125.140 129.066 146.346 iso= 133.518
Orientation:
X 0.5134223 -0.7149799 -0.4745538
Y 0.8282175 0.5576077 0.0559411
Z 0.2246181 -0.4217552 0.8784471
--------------
Nucleus 4C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
260.730 -7.012 -3.476
-4.363 259.534 16.713
0.801 12.899 239.075
Paramagnetic contribution to the shielding tensor (ppm):
-341.572 -18.108 1.187
-19.629 -202.296 -65.189
-1.056 -51.438 -126.437
Total shielding tensor (ppm):
-80.842 -25.120 -2.288
-23.992 57.238 -48.476
-0.254 -38.539 112.638
Diagonalized sT*s matrix:
sDSO 269.308 258.353 231.678 iso= 253.113
sPSO -231.854 -343.568 -94.884 iso= -223.435
--------------- --------------- ---------------
Total 37.454 -85.214 136.794 iso= 29.678
Orientation:
X -0.2084389 0.9752829 0.0733251
Y 0.8601375 0.2184819 -0.4609003
Z 0.4655284 0.0329998 0.8844175
--------------
Nucleus 5C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
256.946 -2.912 -2.332
-1.362 263.292 15.215
-2.249 15.295 238.342
Paramagnetic contribution to the shielding tensor (ppm):
-297.866 -4.682 8.227
0.799 -170.277 -52.749
12.432 -52.390 -96.672
Total shielding tensor (ppm):
-40.920 -7.595 5.895
-0.564 93.015 -37.534
10.183 -37.095 141.670
Diagonalized sT*s matrix:
sDSO 257.947 269.446 231.186 iso= 252.860
sPSO -297.409 -198.506 -68.900 iso= -188.272
--------------- --------------- ---------------
Total -39.461 70.941 162.286 iso= 64.588
Orientation:
X 0.9905032 0.1295513 0.0460425
Y -0.0923165 0.8748298 -0.4755528
Z -0.1018878 0.4667860 0.8784815
--------------
Nucleus 6C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
262.383 -3.913 6.149
-2.361 264.361 -16.476
9.886 -10.288 233.218
Paramagnetic contribution to the shielding tensor (ppm):
-261.005 -55.878 -7.581
-62.151 -262.990 59.103
-9.278 50.190 -109.474
Total shielding tensor (ppm):
1.378 -59.791 -1.432
-64.512 1.371 42.627
0.608 39.902 123.745
Diagonalized sT*s matrix:
sDSO 272.657 260.227 227.078 iso= 253.321
sPSO -223.669 -322.028 -87.771 iso= -211.156
--------------- --------------- ---------------
Total 48.988 -61.802 139.307 iso= 42.164
Orientation:
X -0.5972066 0.7847290 -0.1659660
Y 0.7152716 0.6146718 0.3325132
Z -0.3629473 -0.0798683 0.9283805
--------------
Nucleus 7C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
269.251 1.642 4.517
-0.343 259.122 -13.350
4.045 -13.897 231.156
Paramagnetic contribution to the shielding tensor (ppm):
-234.880 -51.015 -0.906
-44.168 -279.500 69.110
-4.750 71.332 -104.737
Total shielding tensor (ppm):
34.371 -49.372 3.610
-44.511 -20.379 55.760
-0.705 57.435 126.419
Diagonalized sT*s matrix:
sDSO 269.739 264.490 225.299 iso= 253.176
sPSO -228.735 -312.624 -77.759 iso= -206.373
--------------- --------------- ---------------
Total 41.004 -48.134 147.540 iso= 46.803
Orientation:
X 0.9847532 0.1067241 -0.1373720
Y -0.0509833 0.9320769 0.3586548
Z 0.1663184 -0.3461828 0.9233069
--------------
Nucleus 8C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
248.691 3.901 -1.046
-0.484 250.585 -9.626
-2.825 -6.383 238.839
Paramagnetic contribution to the shielding tensor (ppm):
-111.955 7.259 -7.157
13.334 -104.369 7.970
-3.024 1.743 -97.021
Total shielding tensor (ppm):
136.736 11.161 -8.203
12.850 146.216 -1.656
-5.850 -4.639 141.818
Diagonalized sT*s matrix:
sDSO 248.240 234.867 255.008 iso= 246.038
sPSO -120.932 -94.675 -97.738 iso= -104.448
--------------- --------------- ---------------
Total 127.307 140.192 157.270 iso= 141.590
Orientation:
X 0.8274977 -0.0183120 -0.5611704
Y -0.4800985 0.4951506 -0.7241073
Z 0.2911238 0.8686141 0.4009444
--------------
Nucleus 9C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
261.550 10.949 -10.885
12.322 235.228 1.373
-11.870 3.985 261.017
Paramagnetic contribution to the shielding tensor (ppm):
-207.375 -69.805 -29.568
-71.403 -131.168 -53.941
-29.912 -57.878 -231.525
Total shielding tensor (ppm):
54.175 -58.856 -40.454
-59.081 104.060 -52.568
-41.782 -53.893 29.492
Diagonalized sT*s matrix:
sDSO 254.623 273.749 229.423 iso= 252.598
sPSO -297.483 -191.601 -80.984 iso= -190.023
--------------- --------------- ---------------
Total -42.861 82.149 148.439 iso= 62.575
Orientation:
X 0.5563598 0.7060190 -0.4381791
Y 0.4662465 0.1712480 0.8679218
Z 0.6878066 -0.6871763 -0.2339034
--------------
Nucleus 10H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
31.515 2.907 2.908
4.078 27.053 4.919
-0.522 2.072 42.560
Paramagnetic contribution to the shielding tensor (ppm):
-3.337 -1.856 -4.254
-2.941 -2.094 -6.092
0.378 -2.593 -19.734
Total shielding tensor (ppm):
28.178 1.052 -1.346
1.137 24.960 -1.174
-0.143 -0.521 22.826
Diagonalized sT*s matrix:
sDSO 43.416 25.033 32.679 iso= 33.709
sPSO -20.908 -0.252 -4.005 iso= -8.388
--------------- --------------- ---------------
Total 22.508 24.781 28.674 iso= 25.321
Orientation:
X 0.0784479 -0.3496989 -0.9335720
Y 0.3054997 0.8998364 -0.3113911
Z 0.9489551 -0.2607780 0.1774232
--------------
Nucleus 11H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
31.747 -0.098 -1.419
0.552 36.039 -0.521
4.302 2.039 38.070
Paramagnetic contribution to the shielding tensor (ppm):
-3.333 0.279 0.103
-1.186 -9.666 1.874
-7.123 -1.640 -6.480
Total shielding tensor (ppm):
28.415 0.181 -1.316
-0.634 26.373 1.353
-2.821 0.399 31.590
Diagonalized sT*s matrix:
sDSO 35.809 34.260 35.788 iso= 35.286
sPSO -9.587 -6.836 -3.056 iso= -6.493
--------------- --------------- ---------------
Total 26.222 27.424 32.732 iso= 28.793
Orientation:
X -0.0873797 -0.8908504 -0.4458142
Y 0.9787892 -0.1600229 0.1279236
Z -0.1853012 -0.4251802 0.8859375
--------------
Nucleus 12H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
28.719 -1.136 -2.004
0.095 43.836 -9.636
0.039 -11.112 32.598
Paramagnetic contribution to the shielding tensor (ppm):
0.779 0.789 1.327
-0.521 -11.624 7.110
-1.417 7.894 -6.389
Total shielding tensor (ppm):
29.498 -0.347 -0.677
-0.426 32.212 -2.526
-1.378 -3.218 26.209
Diagonalized sT*s matrix:
sDSO 26.642 29.102 49.409 iso= 35.051
sPSO -1.841 0.652 -16.044 iso= -5.744
--------------- --------------- ---------------
Total 24.800 29.754 33.365 iso= 29.307
Orientation:
X 0.2213705 0.9751515 0.0086397
Y 0.3569296 -0.0892655 0.9298564
Z 0.9075221 -0.2027590 -0.3678212
--------------
Nucleus 13H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
29.855 -1.970 -1.027
-0.508 31.763 1.129
-4.600 -1.830 44.200
Paramagnetic contribution to the shielding tensor (ppm):
-0.138 0.686 0.575
-1.456 -3.320 2.035
5.249 5.391 -13.099
Total shielding tensor (ppm):
29.717 -1.285 -0.452
-1.965 28.443 3.163
0.649 3.560 31.101
Diagonalized sT*s matrix:
sDSO 35.313 30.269 40.236 iso= 35.272
sPSO -9.649 -0.251 -6.657 iso= -5.519
--------------- --------------- ---------------
Total 25.664 30.018 33.579 iso= 29.754
Orientation:
X -0.3225257 0.9203830 0.2210709
Y -0.7999064 -0.1401467 -0.5835312
Z 0.5060898 0.3650398 -0.7814211
--------------
Nucleus 14H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
26.153 -1.727 0.872
-1.890 30.473 -2.667
2.426 -3.153 39.610
Paramagnetic contribution to the shielding tensor (ppm):
0.836 1.172 0.828
1.085 -5.621 2.484
-0.688 3.280 -7.326
Total shielding tensor (ppm):
26.989 -0.556 1.700
-0.805 24.852 -0.183
1.738 0.127 32.284
Diagonalized sT*s matrix:
sDSO 29.305 27.365 39.566 iso= 32.079
sPSO -4.683 -0.662 -6.767 iso= -4.037
--------------- --------------- ---------------
Total 24.622 26.703 32.799 iso= 28.041
Orientation:
X 0.3192197 -0.9031859 0.2869739
Y 0.9449948 0.3261524 -0.0246876
Z -0.0712997 0.2790696 0.9576202
--------------
Nucleus 15H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
39.512 4.032 3.116
3.711 28.339 5.389
2.665 4.552 21.501
Paramagnetic contribution to the shielding tensor (ppm):
-14.517 -5.909 -3.501
-5.585 -2.405 -4.183
-2.889 -3.375 2.532
Total shielding tensor (ppm):
24.995 -1.877 -0.385
-1.875 25.934 1.206
-0.224 1.177 24.032
Diagonalized sT*s matrix:
sDSO 25.286 34.859 29.206 iso= 29.784
sPSO -2.157 -10.772 -1.461 iso= -4.797
--------------- --------------- ---------------
Total 23.129 24.086 27.745 iso= 24.987
Orientation:
X 0.5008464 -0.6599842 -0.5599765
Y 0.6004214 -0.2010648 0.7739942
Z -0.6234155 -0.7238741 0.2955661
--------------
Nucleus 16H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
34.533 2.740 0.394
4.268 35.444 2.350
1.296 1.671 28.443
Paramagnetic contribution to the shielding tensor (ppm):
-10.079 -6.213 -2.027
-5.359 -6.653 -0.164
-1.512 0.801 -3.381
Total shielding tensor (ppm):
24.454 -3.473 -1.633
-1.091 28.792 2.185
-0.215 2.472 25.062
Diagonalized sT*s matrix:
sDSO 36.747 28.307 33.367 iso= 32.807
sPSO -13.276 -4.320 -2.518 iso= -6.704
--------------- --------------- ---------------
Total 23.471 23.988 30.849 iso= 26.103
Orientation:
X 0.8971020 -0.2883535 -0.3347541
Y 0.4184168 0.3111332 0.8533015
Z -0.1418994 -0.9055652 0.3997701
--------------
Nucleus 17H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
36.738 -7.937 -3.828
-6.771 27.673 8.487
-4.900 9.104 14.102
Paramagnetic contribution to the shielding tensor (ppm):
-11.898 7.133 3.511
4.917 0.251 -6.896
4.032 -7.405 11.425
Total shielding tensor (ppm):
24.839 -0.804 -0.317
-1.853 27.924 1.591
-0.868 1.699 25.527
Diagonalized sT*s matrix:
sDSO 30.389 10.402 37.722 iso= 26.171
sPSO -6.043 14.303 -8.482 iso= -0.074
--------------- --------------- ---------------
Total 24.346 24.705 29.240 iso= 26.097
Orientation:
X 0.9264356 -0.1916885 -0.3239948
Y 0.3744109 0.3796475 0.8459812
Z -0.0391610 -0.9050543 0.4234893
--------------
Nucleus 18H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
39.302 5.757 0.817
7.771 32.615 -5.277
0.344 -2.440 21.962
Paramagnetic contribution to the shielding tensor (ppm):
-13.285 -6.771 -0.037
-9.014 -6.140 5.033
0.191 1.694 1.842
Total shielding tensor (ppm):
26.017 -1.013 0.780
-1.242 26.475 -0.245
0.535 -0.747 23.804
Diagonalized sT*s matrix:
sDSO 21.915 42.175 29.790 iso= 31.293
sPSO 1.695 -17.056 -2.223 iso= -5.861
--------------- --------------- ---------------
Total 23.610 25.119 27.567 iso= 25.432
Orientation:
X -0.2311364 -0.7391708 0.6326156
Y 0.0724494 -0.6614940 -0.7464428
Z 0.9702201 -0.1266975 0.2064479
--------------
Nucleus 19H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
26.389 3.079 -0.294
-1.094 42.383 -10.344
0.041 -10.081 19.750
Paramagnetic contribution to the shielding tensor (ppm):
0.558 -3.600 0.891
1.022 -16.603 9.591
0.350 9.179 3.613
Total shielding tensor (ppm):
26.948 -0.521 0.597
-0.072 25.780 -0.752
0.391 -0.902 23.364
Diagonalized sT*s matrix:
sDSO 16.105 44.011 28.407 iso= 29.507
sPSO 6.964 -18.139 -1.257 iso= -4.144
--------------- --------------- ---------------
Total 23.069 25.872 27.150 iso= 25.364
Orientation:
X -0.1009503 0.3594785 -0.9276768
Y 0.2793014 0.9051823 0.3203681
Z 0.9548821 -0.2267602 -0.1917812
--------------
Nucleus 20H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
32.175 -7.507 -2.991
-12.155 34.035 1.723
-0.183 1.728 26.217
Paramagnetic contribution to the shielding tensor (ppm):
-2.632 4.098 1.589
9.245 -1.953 -1.669
-1.647 -1.152 -0.584
Total shielding tensor (ppm):
29.543 -3.409 -1.402
-2.909 32.082 0.054
-1.829 0.575 25.633
Diagonalized sT*s matrix:
sDSO 25.490 23.943 42.994 iso= 30.809
sPSO -0.550 4.000 -8.618 iso= -1.723
--------------- --------------- ---------------
Total 24.939 27.943 34.375 iso= 29.086
Orientation:
X 0.4115081 -0.7106397 0.5706596
Y 0.1459095 -0.5666877 -0.8109103
Z 0.8996508 0.4169607 -0.1295075
--------------
Nucleus 21H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
27.458 1.122 5.765
-4.026 27.213 -1.807
2.146 -2.401 37.944
Paramagnetic contribution to the shielding tensor (ppm):
1.348 -0.914 -2.975
4.839 -0.125 0.517
1.078 1.262 -6.230
Total shielding tensor (ppm):
28.806 0.208 2.790
0.813 27.088 -1.290
3.225 -1.138 31.715
Diagonalized sT*s matrix:
sDSO 27.253 26.286 39.075 iso= 30.872
sPSO -1.366 1.744 -5.385 iso= -1.669
--------------- --------------- ---------------
Total 25.888 28.030 33.690 iso= 29.203
Orientation:
X -0.5690795 0.6415173 0.5143967
Y 0.6938327 0.7103517 -0.1183074
Z 0.4412989 -0.2895789 0.8493523
--------------
Nucleus 22H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
37.758 10.380 0.008
13.220 16.908 3.525
-0.636 3.232 26.656
Paramagnetic contribution to the shielding tensor (ppm):
-9.527 -9.210 -1.785
-12.492 8.074 -4.251
-2.674 -4.731 -1.474
Total shielding tensor (ppm):
28.231 1.170 -1.777
0.728 24.982 -0.726
-3.311 -1.499 25.183
Diagonalized sT*s matrix:
sDSO 31.973 10.970 38.381 iso= 27.108
sPSO -8.447 13.854 -8.334 iso= -0.975
--------------- --------------- ---------------
Total 23.526 24.824 30.046 iso= 26.132
Orientation:
X 0.3595993 0.4172292 -0.8346305
Y 0.3921071 -0.8792251 -0.2705831
Z 0.8467233 0.2299631 0.4797673
--------------
Nucleus 23H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
28.299 2.300 -2.318
3.347 23.028 3.631
-1.966 6.278 40.725
Paramagnetic contribution to the shielding tensor (ppm):
-1.082 -2.500 -1.942
-3.077 1.773 -5.385
-0.399 -7.102 -14.684
Total shielding tensor (ppm):
27.217 -0.199 -4.260
0.270 24.802 -1.754
-2.365 -0.824 26.040
Diagonalized sT*s matrix:
sDSO 36.290 20.378 35.384 iso= 30.684
sPSO -13.507 4.768 -5.254 iso= -4.664
--------------- --------------- ---------------
Total 22.782 25.146 30.131 iso= 26.020
Orientation:
X 0.5470233 0.4092180 -0.7302781
Y 0.4523927 -0.8785235 -0.1534187
Z 0.7043482 0.2464489 0.6657001
--------------------------------
CHEMICAL SHIELDING SUMMARY (ppm)
--------------------------------
Nucleus Element Isotropic Anisotropy
------- ------- ------------ ------------
0 C 26.829 165.363
1 C 132.607 22.312
2 C 143.096 15.898
3 C 133.518 19.243
4 C 29.678 160.674
5 C 64.588 146.546
6 C 42.164 145.714
7 C 46.803 151.105
8 C 141.590 23.520
9 C 62.575 128.795
10 H 25.321 5.029
11 H 28.793 5.909
12 H 29.307 6.088
13 H 29.754 5.738
14 H 28.041 7.137
15 H 24.987 4.138
16 H 26.103 7.119
17 H 26.097 4.714
18 H 25.432 3.203
19 H 25.364 2.679
20 H 29.086 7.934
21 H 29.203 6.731
22 H 26.132 5.872
23 H 26.020 6.166
NMR shielding tensor and spin rotation calculation done in 3.2 sec
Maximum memory used throughout the entire PROP-calculation: 142.0 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 ... 140.744 sec (= 2.346 min)
Startup calculation ... 4.357 sec (= 0.073 min) 3.1 %
SCF iterations ... 67.885 sec (= 1.131 min) 48.2 %
Property integrals ... 57.669 sec (= 0.961 min) 41.0 %
SCF Response ... 6.571 sec (= 0.110 min) 4.7 %
Property calculations ... 4.262 sec (= 0.071 min) 3.0 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 2 minutes 21 seconds 504 msec
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