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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 15:12:33 2026
* Host name: algochem-pc1
* Process ID: 86064
* Working dir.: /home/kilian/NMRProject/Butadien/alt_p_{0,4}
***********************************
***************************************
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 4.319395 0.231422 -0.312042
C 3.136158 -0.232097 0.163677
C 1.837599 0.240574 -0.258012
C 0.647086 -0.233247 0.227922
C -0.647131 0.232792 -0.187481
C -1.837758 -0.240904 0.298334
C -3.136089 0.232087 -0.123667
C -4.319693 -0.230946 0.351592
H 5.280483 -0.166335 0.046136
H 4.355622 1.025198 -1.076354
H 3.142772 -1.028955 0.929831
H 1.816780 1.037573 -1.024053
H 0.671854 -1.030312 0.993931
H -0.671527 1.029856 -0.953498
H -1.816891 -1.037899 1.064370
H -3.141821 1.028944 -0.889841
H -4.356196 -1.024721 1.115909
H -5.280643 0.166971 -0.006742
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 8.162474 0.437324 -0.589674
1 C 6.0000 0 12.011 5.926480 -0.438600 0.309305
2 C 6.0000 0 12.011 3.472559 0.454619 -0.487572
3 C 6.0000 0 12.011 1.222815 -0.440773 0.430710
4 C 6.0000 0 12.011 -1.222900 0.439913 -0.354288
5 C 6.0000 0 12.011 -3.472859 -0.455243 0.563770
6 C 6.0000 0 12.011 -5.926349 0.438581 -0.233697
7 C 6.0000 0 12.011 -8.163037 -0.436425 0.664413
8 H 1.0000 0 1.008 9.978667 -0.314328 0.087184
9 H 1.0000 0 1.008 8.230933 1.937343 -2.034014
10 H 1.0000 0 1.008 5.938978 -1.944443 1.757126
11 H 1.0000 0 1.008 3.433217 1.960729 -1.935180
12 H 1.0000 0 1.008 1.269620 -1.947008 1.878257
13 H 1.0000 0 1.008 -1.269002 1.946146 -1.801850
14 H 1.0000 0 1.008 -3.433426 -1.961345 2.011368
15 H 1.0000 0 1.008 -5.937181 1.944422 -1.681556
16 H 1.0000 0 1.008 -8.232017 -1.936442 2.108762
17 H 1.0000 0 1.008 -9.978969 0.315529 -0.012741
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.356911282469 0.00000000 0.00000000
C 2 1 0 1.444816584707 124.72630819 0.00000000
C 3 2 1 1.370386586174 124.34623100 180.00450441
C 4 3 2 1.436923674041 124.59788962 179.99939650
C 5 4 3 1.370400221749 124.60651851 179.99993900
C 6 5 4 1.444807501241 124.33496668 180.00054962
C 7 6 5 1.356904235746 124.73864017 179.99548622
H 1 2 3 1.100087384928 121.61217377 180.00045999
H 1 2 3 1.102526900828 121.17352231 0.00000000
H 2 1 3 1.105449396796 118.94734593 179.99950878
H 3 2 1 1.105648972524 117.06250914 0.00000000
H 4 3 2 1.105755785031 118.38666833 0.00000000
H 5 4 3 1.105752336286 116.99616279 0.00000000
H 6 5 4 1.105643529810 118.58013742 0.00000000
H 7 6 5 1.105457612281 116.30051516 0.00000000
H 8 7 6 1.102538750395 121.15562930 0.00000000
H 8 7 6 1.100075496021 121.63073391 179.99953691
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.564190711894 0.00000000 0.00000000
C 2 1 0 2.730307658843 124.72630819 0.00000000
C 3 2 1 2.589655345468 124.34623100 180.00450441
C 4 3 2 2.715392219285 124.59788962 179.99939650
C 5 4 3 2.589681112971 124.60651851 179.99993900
C 6 5 4 2.730290493581 124.33496668 180.00054962
C 7 6 5 2.564177395518 124.73864017 179.99548622
H 1 2 3 2.078863880895 121.61217377 180.00045999
H 1 2 3 2.083473897846 121.17352231 0.00000000
H 2 1 3 2.088996614852 118.94734593 179.99950878
H 3 2 1 2.089373758321 117.06250914 0.00000000
H 4 3 2 2.089575604708 118.38666833 0.00000000
H 5 4 3 2.089569087523 116.99616279 0.00000000
H 6 5 4 2.089363473082 118.58013742 0.00000000
H 7 6 5 2.089012139869 116.30051516 0.00000000
H 8 7 6 2.083496290283 121.15562930 0.00000000
H 8 7 6 2.078841414117 121.63073391 179.99953691
---------------------
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 8H basis set group => 2
Atom 9H basis set group => 2
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H 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 8H basis set group => 2
Atom 9H basis set group => 2
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H 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 8H basis set group => 2
Atom 9H basis set group => 2
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H 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 8H basis set group => 2
Atom 9H basis set group => 2
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H 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 8H basis set group => 2
Atom 9H basis set group => 2
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H 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 ... 18
Number of basis functions ... 906
Number of shells ... 270
Maximum angular momentum ... 4
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 3978
# of shells in Aux-J ... 930
Maximum angular momentum in Aux-J ... 5
Auxiliary J/K fitting basis ... AVAILABLE
# of basis functions in Aux-JK ... 3978
# of shells in Aux-JK ... 930
Maximum angular momentum in Aux-JK ... 5
Auxiliary Correlation fitting basis ... AVAILABLE
# of basis functions in Aux-C ... 3978
# of shells in Aux-C ... 930
Maximum angular momentum in Aux-C ... 5
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 270
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 36585
Shell pairs after pre-screening ... 26483
Total number of primitive shell pairs ... 91447
Primitive shell pairs kept ... 48857
la=0 lb=0: 2714 shell pairs
la=1 lb=0: 6450 shell pairs
la=1 lb=1: 3750 shell pairs
la=2 lb=0: 3186 shell pairs
la=2 lb=1: 3674 shell pairs
la=2 lb=2: 926 shell pairs
la=3 lb=0: 1554 shell pairs
la=3 lb=1: 1718 shell pairs
la=3 lb=2: 840 shell pairs
la=3 lb=3: 203 shell pairs
la=4 lb=0: 482 shell pairs
la=4 lb=1: 556 shell pairs
la=4 lb=2: 280 shell pairs
la=4 lb=3: 124 shell pairs
la=4 lb=4: 26 shell pairs
Checking whether 4 symmetric matrices of dimension 906 fit in memory
:Max Core in MB = 4096.00
MB in use = 41.21
MB left = 4054.79
MB needed = 12.54
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.9 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.6 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.7 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 295.407420723165 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.439e-05
Time for diagonalization ... 0.162 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.100 sec
Total time needed ... 0.272 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 ... 84972
Total number of batches ... 1336
Average number of points per batch ... 63
Average number of grid points per atom ... 4721
Grids setup in 0.5 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: 73.9 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 .... 3978
General Settings:
Integral files IntName .... orca_nmr
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 58
Basis Dimension Dim .... 906
Nuclear Repulsion ENuc .... 295.4074207232 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 ( 0.2 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.2 sec)
promolecular density results
# of electrons = 57.999241641
EX = -43.727393109
EC = -1.854706691
EX+EC = -45.582099801
Transforming the Hamiltonian ... done ( 0.1 sec)
Diagonalizing the Hamiltonian ... done ( 0.1 sec)
Back transforming the eigenvectors ... done ( 0.1 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 1.0 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
Finished Guess after 1.9 sec
Maximum memory used throughout the entire GUESS-calculation: 69.0 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 -310.8014414873267128 0.00e+00 8.50e-04 1.93e-02 1.29e-01 0.700 4.7
Warning: op=0 Small HOMO/LUMO gap ( 0.087) - skipping pre-diagonalization
Will do a full diagonalization
2 -310.8928337718859325 -9.14e-02 6.53e-04 1.09e-02 6.73e-02 0.700 4.3
***Turning on AO-DIIS***
3 -310.9303263293765553 -3.75e-02 4.02e-04 9.38e-03 2.40e-02 0.700 3.9
4 -310.9512851069086423 -2.10e-02 9.25e-04 2.67e-02 1.42e-02 0.000 5.0
5 -310.9969125540777100 -4.56e-02 9.80e-05 1.73e-03 5.17e-03 0.000 4.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -310.9972541978286813 -3.42e-04 4.30e-05 6.74e-04 1.45e-03 4.2
*** Restarting incremental Fock matrix formation ***
7 -310.9972838735730534 -2.97e-05 4.03e-05 6.84e-04 3.26e-04 3.6
8 -310.9972773619118129 6.51e-06 1.47e-05 2.85e-04 7.55e-04 2.4
9 -310.9972890541282027 -1.17e-05 1.00e-05 1.55e-04 1.84e-04 2.9
10 -310.9972883325589805 7.22e-07 3.63e-06 9.00e-05 2.11e-04 2.6
11 -310.9972894518650151 -1.12e-06 3.31e-06 4.89e-05 4.35e-05 2.9
12 -310.9972894898937170 -3.80e-08 1.39e-06 3.71e-05 4.16e-05 2.8
13 -310.9972895269765445 -3.71e-08 7.96e-07 1.53e-05 5.08e-06 3.3
14 -310.9972896154154682 -8.84e-08 7.24e-07 2.37e-05 4.40e-06 3.4
15 -310.9972896899573129 -7.45e-08 1.13e-06 3.14e-05 6.92e-07 3.1
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 15 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -310.99728956820223 Eh -8462.66648 eV
Components:
Nuclear Repulsion : 295.40742072316488 Eh 8038.44458 eV
Electronic Energy : -606.40471029136711 Eh -16501.11107 eV
One Electron Energy: -1001.70892352376279 Eh -27257.88557 eV
Two Electron Energy: 395.30421323239568 Eh 10756.77451 eV
Virial components:
Potential Energy : -620.20037404652840 Eh -16876.51016 eV
Kinetic Energy : 309.20308447832610 Eh 8413.84368 eV
Virial Ratio : 2.00580267526407
DFT components:
N(Alpha) : 29.000036788572 electrons
N(Beta) : 29.000036788572 electrons
N(Total) : 58.000073577143 electrons
E(X) : -45.216312028827 Eh
E(C) : -1.865219408282 Eh
E(XC) : -47.081531437109 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 7.4542e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.1399e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.1293e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.4530e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 6.9150e-07 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.2893e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -10.003070 -272.1974
1 2.0000 -10.002810 -272.1903
2 2.0000 -10.002519 -272.1824
3 2.0000 -10.002512 -272.1822
4 2.0000 -10.001963 -272.1673
5 2.0000 -10.001944 -272.1667
6 2.0000 -9.994540 -271.9653
7 2.0000 -9.994535 -271.9651
8 2.0000 -0.768468 -20.9111
9 2.0000 -0.743810 -20.2401
10 2.0000 -0.706337 -19.2204
11 2.0000 -0.658341 -17.9144
12 2.0000 -0.585307 -15.9270
13 2.0000 -0.526872 -14.3369
14 2.0000 -0.517033 -14.0692
15 2.0000 -0.503620 -13.7042
16 2.0000 -0.440950 -11.9989
17 2.0000 -0.431271 -11.7355
18 2.0000 -0.406949 -11.0736
19 2.0000 -0.383327 -10.4308
20 2.0000 -0.362441 -9.8625
21 2.0000 -0.347025 -9.4430
22 2.0000 -0.333823 -9.0838
23 2.0000 -0.320664 -8.7257
24 2.0000 -0.319579 -8.6962
25 2.0000 -0.313889 -8.5413
26 2.0000 -0.289798 -7.8858
27 2.0000 -0.244090 -6.6420
28 2.0000 -0.185242 -5.0407
29 0.0000 -0.094675 -2.5762
30 0.0000 -0.026815 -0.7297
31 0.0000 -0.000990 -0.0269
32 0.0000 0.008763 0.2385
33 0.0000 0.011041 0.3005
34 0.0000 0.016563 0.4507
35 0.0000 0.020208 0.5499
36 0.0000 0.021327 0.5804
37 0.0000 0.026379 0.7178
38 0.0000 0.046949 1.2776
39 0.0000 0.049867 1.3569
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.255041
1 C : -0.047272
2 C : -0.087191
3 C : -0.077095
4 C : -0.076939
5 C : -0.087327
6 C : -0.047174
7 C : -0.255128
8 H : 0.117571
9 H : 0.101211
10 H : 0.087480
11 H : 0.079269
12 H : 0.081084
13 H : 0.081042
14 H : 0.079285
15 H : 0.087406
16 H : 0.101216
17 H : 0.117602
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.249629 s : 3.249629
pz : 0.980222 p : 2.938268
px : 0.974397
py : 0.983648
dz2 : 0.007324 d : 0.061233
dxz : 0.013974
dyz : 0.009067
dx2y2 : 0.016166
dxy : 0.014702
f0 : 0.000575 f : 0.005460
f+1 : 0.000855
f-1 : 0.000429
f+2 : 0.000826
f-2 : 0.000835
f+3 : 0.001040
f-3 : 0.000900
g0 : 0.000033 g : 0.000451
g+1 : 0.000053
g-1 : 0.000011
g+2 : 0.000054
g-2 : 0.000024
g+3 : 0.000048
g-3 : 0.000088
g+4 : 0.000059
g-4 : 0.000080
1 C s : 3.173585 s : 3.173585
pz : 0.949256 p : 2.780085
px : 0.879820
py : 0.951009
dz2 : 0.009361 d : 0.084760
dxz : 0.024549
dyz : 0.008129
dx2y2 : 0.018792
dxy : 0.023928
f0 : 0.000748 f : 0.008244
f+1 : 0.001345
f-1 : 0.000564
f+2 : 0.001277
f-2 : 0.001109
f+3 : 0.001819
f-3 : 0.001381
g0 : 0.000053 g : 0.000598
g+1 : 0.000062
g-1 : 0.000014
g+2 : 0.000074
g-2 : 0.000032
g+3 : 0.000061
g-3 : 0.000107
g+4 : 0.000099
g-4 : 0.000095
2 C s : 3.219339 s : 3.219339
pz : 0.947485 p : 2.773458
px : 0.877674
py : 0.948299
dz2 : 0.010011 d : 0.085785
dxz : 0.023792
dyz : 0.007873
dx2y2 : 0.020815
dxy : 0.023294
f0 : 0.000771 f : 0.008039
f+1 : 0.001255
f-1 : 0.000555
f+2 : 0.001279
f-2 : 0.001039
f+3 : 0.001730
f-3 : 0.001409
g0 : 0.000049 g : 0.000570
g+1 : 0.000060
g-1 : 0.000014
g+2 : 0.000071
g-2 : 0.000030
g+3 : 0.000058
g-3 : 0.000103
g+4 : 0.000093
g-4 : 0.000092
3 C s : 3.213271 s : 3.213271
pz : 0.946818 p : 2.769385
px : 0.874721
py : 0.947846
dz2 : 0.009248 d : 0.085660
dxz : 0.024664
dyz : 0.008711
dx2y2 : 0.018979
dxy : 0.024057
f0 : 0.000779 f : 0.008199
f+1 : 0.001295
f-1 : 0.000565
f+2 : 0.001315
f-2 : 0.001036
f+3 : 0.001764
f-3 : 0.001445
g0 : 0.000050 g : 0.000579
g+1 : 0.000061
g-1 : 0.000014
g+2 : 0.000072
g-2 : 0.000031
g+3 : 0.000059
g-3 : 0.000104
g+4 : 0.000095
g-4 : 0.000094
4 C s : 3.213279 s : 3.213279
pz : 0.946801 p : 2.769229
px : 0.874599
py : 0.947828
dz2 : 0.009244 d : 0.085654
dxz : 0.024668
dyz : 0.008712
dx2y2 : 0.018970
dxy : 0.024060
f0 : 0.000779 f : 0.008199
f+1 : 0.001295
f-1 : 0.000565
f+2 : 0.001314
f-2 : 0.001036
f+3 : 0.001764
f-3 : 0.001445
g0 : 0.000050 g : 0.000579
g+1 : 0.000061
g-1 : 0.000014
g+2 : 0.000072
g-2 : 0.000031
g+3 : 0.000059
g-3 : 0.000104
g+4 : 0.000095
g-4 : 0.000094
5 C s : 3.219344 s : 3.219344
pz : 0.947509 p : 2.773595
px : 0.877765
py : 0.948321
dz2 : 0.010013 d : 0.085777
dxz : 0.023787
dyz : 0.007869
dx2y2 : 0.020820
dxy : 0.023289
f0 : 0.000771 f : 0.008039
f+1 : 0.001256
f-1 : 0.000555
f+2 : 0.001279
f-2 : 0.001039
f+3 : 0.001730
f-3 : 0.001409
g0 : 0.000049 g : 0.000570
g+1 : 0.000060
g-1 : 0.000014
g+2 : 0.000071
g-2 : 0.000030
g+3 : 0.000058
g-3 : 0.000103
g+4 : 0.000093
g-4 : 0.000092
6 C s : 3.173589 s : 3.173589
pz : 0.949256 p : 2.779994
px : 0.879726
py : 0.951011
dz2 : 0.009358 d : 0.084748
dxz : 0.024549
dyz : 0.008125
dx2y2 : 0.018789
dxy : 0.023928
f0 : 0.000748 f : 0.008244
f+1 : 0.001345
f-1 : 0.000564
f+2 : 0.001277
f-2 : 0.001109
f+3 : 0.001820
f-3 : 0.001381
g0 : 0.000053 g : 0.000598
g+1 : 0.000062
g-1 : 0.000014
g+2 : 0.000074
g-2 : 0.000032
g+3 : 0.000061
g-3 : 0.000107
g+4 : 0.000099
g-4 : 0.000095
7 C s : 3.249661 s : 3.249661
pz : 0.980280 p : 2.938327
px : 0.974340
py : 0.983706
dz2 : 0.007318 d : 0.061230
dxz : 0.013978
dyz : 0.009067
dx2y2 : 0.016160
dxy : 0.014706
f0 : 0.000575 f : 0.005460
f+1 : 0.000855
f-1 : 0.000429
f+2 : 0.000826
f-2 : 0.000835
f+3 : 0.001040
f-3 : 0.000900
g0 : 0.000033 g : 0.000451
g+1 : 0.000053
g-1 : 0.000011
g+2 : 0.000054
g-2 : 0.000024
g+3 : 0.000048
g-3 : 0.000088
g+4 : 0.000059
g-4 : 0.000080
8 H s : 0.832828 s : 0.832828
pz : 0.014909 p : 0.045015
px : 0.015421
py : 0.014685
dz2 : 0.000548 d : 0.004498
dxz : 0.001169
dyz : 0.000351
dx2y2 : 0.001238
dxy : 0.001192
f0 : 0.000014 f : 0.000087
f+1 : 0.000005
f-1 : 0.000001
f+2 : 0.000015
f-2 : 0.000013
f+3 : 0.000004
f-3 : 0.000035
9 H s : 0.848309 s : 0.848309
pz : 0.017526 p : 0.045800
px : 0.010787
py : 0.017487
dz2 : 0.001070 d : 0.004593
dxz : 0.000730
dyz : 0.001337
dx2y2 : 0.000671
dxy : 0.000785
f0 : 0.000004 f : 0.000087
f+1 : -0.000000
f-1 : 0.000035
f+2 : 0.000042
f-2 : -0.000001
f+3 : -0.000001
f-3 : 0.000007
10 H s : 0.860489 s : 0.860489
pz : 0.018078 p : 0.046658
px : 0.010360
py : 0.018220
dz2 : 0.001090 d : 0.005293
dxz : 0.000875
dyz : 0.001599
dx2y2 : 0.000789
dxy : 0.000941
f0 : 0.000004 f : 0.000080
f+1 : -0.000001
f-1 : 0.000033
f+2 : 0.000042
f-2 : -0.000004
f+3 : -0.000001
f-3 : 0.000007
11 H s : 0.867595 s : 0.867595
pz : 0.018421 p : 0.047567
px : 0.010574
py : 0.018572
dz2 : 0.001135 d : 0.005487
dxz : 0.000887
dyz : 0.001673
dx2y2 : 0.000834
dxy : 0.000957
f0 : 0.000004 f : 0.000082
f+1 : -0.000000
f-1 : 0.000034
f+2 : 0.000042
f-2 : -0.000003
f+3 : -0.000001
f-3 : 0.000007
12 H s : 0.865999 s : 0.865999
pz : 0.018262 p : 0.047374
px : 0.010699
py : 0.018413
dz2 : 0.001130 d : 0.005462
dxz : 0.000883
dyz : 0.001655
dx2y2 : 0.000841
dxy : 0.000952
f0 : 0.000004 f : 0.000082
f+1 : -0.000000
f-1 : 0.000033
f+2 : 0.000042
f-2 : -0.000003
f+3 : -0.000001
f-3 : 0.000007
13 H s : 0.866032 s : 0.866032
pz : 0.018265 p : 0.047382
px : 0.010701
py : 0.018416
dz2 : 0.001130 d : 0.005462
dxz : 0.000883
dyz : 0.001656
dx2y2 : 0.000842
dxy : 0.000952
f0 : 0.000004 f : 0.000082
f+1 : -0.000000
f-1 : 0.000033
f+2 : 0.000042
f-2 : -0.000003
f+3 : -0.000001
f-3 : 0.000007
14 H s : 0.867582 s : 0.867582
pz : 0.018420 p : 0.047564
px : 0.010573
py : 0.018571
dz2 : 0.001135 d : 0.005486
dxz : 0.000887
dyz : 0.001673
dx2y2 : 0.000834
dxy : 0.000957
f0 : 0.000004 f : 0.000082
f+1 : -0.000000
f-1 : 0.000034
f+2 : 0.000042
f-2 : -0.000003
f+3 : -0.000001
f-3 : 0.000007
15 H s : 0.860560 s : 0.860560
pz : 0.018079 p : 0.046661
px : 0.010361
py : 0.018221
dz2 : 0.001090 d : 0.005294
dxz : 0.000875
dyz : 0.001599
dx2y2 : 0.000789
dxy : 0.000941
f0 : 0.000004 f : 0.000080
f+1 : -0.000001
f-1 : 0.000033
f+2 : 0.000042
f-2 : -0.000004
f+3 : -0.000001
f-3 : 0.000007
16 H s : 0.848308 s : 0.848308
pz : 0.017524 p : 0.045797
px : 0.010787
py : 0.017485
dz2 : 0.001070 d : 0.004593
dxz : 0.000730
dyz : 0.001337
dx2y2 : 0.000671
dxy : 0.000785
f0 : 0.000004 f : 0.000087
f+1 : -0.000000
f-1 : 0.000035
f+2 : 0.000042
f-2 : -0.000001
f+3 : -0.000001
f-3 : 0.000007
17 H s : 0.832792 s : 0.832792
pz : 0.014910 p : 0.045020
px : 0.015425
py : 0.014686
dz2 : 0.000548 d : 0.004498
dxz : 0.001169
dyz : 0.000351
dx2y2 : 0.001238
dxy : 0.001192
f0 : 0.000014 f : 0.000087
f+1 : 0.000005
f-1 : 0.000001
f+2 : 0.000015
f-2 : 0.000013
f+3 : 0.000004
f-3 : 0.000035
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : 0.239302
1 C : 0.030886
2 C : 0.067823
3 C : 0.064702
4 C : 0.064698
5 C : 0.067846
6 C : 0.030856
7 C : 0.239295
8 H : -0.100360
9 H : -0.097654
10 H : -0.070643
11 H : -0.067850
12 H : -0.066191
13 H : -0.066191
14 H : -0.067861
15 H : -0.070642
16 H : -0.097651
17 H : -0.100367
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.576850 s : 2.576850
pz : 0.879421 p : 2.782065
px : 1.015359
py : 0.887286
dz2 : 0.041566 d : 0.362845
dxz : 0.076826
dyz : 0.057092
dx2y2 : 0.106100
dxy : 0.081260
f0 : 0.003132 f : 0.036648
f+1 : 0.006383
f-1 : 0.002229
f+2 : 0.005366
f-2 : 0.005510
f+3 : 0.007773
f-3 : 0.006255
g0 : 0.000276 g : 0.002288
g+1 : 0.000301
g-1 : 0.000100
g+2 : 0.000218
g-2 : 0.000185
g+3 : 0.000238
g-3 : 0.000379
g+4 : 0.000249
g-4 : 0.000342
1 C s : 2.565692 s : 2.565692
pz : 0.875561 p : 2.776714
px : 1.018581
py : 0.882572
dz2 : 0.060935 d : 0.569566
dxz : 0.137066
dyz : 0.076906
dx2y2 : 0.155389
dxy : 0.139270
f0 : 0.004034 f : 0.054218
f+1 : 0.010750
f-1 : 0.002535
f+2 : 0.006918
f-2 : 0.008107
f+3 : 0.013763
f-3 : 0.008111
g0 : 0.000371 g : 0.002924
g+1 : 0.000307
g-1 : 0.000117
g+2 : 0.000307
g-2 : 0.000233
g+3 : 0.000324
g-3 : 0.000416
g+4 : 0.000461
g-4 : 0.000388
2 C s : 2.559591 s : 2.559591
pz : 0.871057 p : 2.761391
px : 1.012027
py : 0.878307
dz2 : 0.058943 d : 0.554213
dxz : 0.132885
dyz : 0.077677
dx2y2 : 0.149736
dxy : 0.134973
f0 : 0.004005 f : 0.054100
f+1 : 0.010447
f-1 : 0.002634
f+2 : 0.007113
f-2 : 0.008120
f+3 : 0.013635
f-3 : 0.008146
g0 : 0.000368 g : 0.002882
g+1 : 0.000308
g-1 : 0.000114
g+2 : 0.000305
g-2 : 0.000220
g+3 : 0.000314
g-3 : 0.000409
g+4 : 0.000454
g-4 : 0.000389
3 C s : 2.557312 s : 2.557312
pz : 0.870770 p : 2.761893
px : 1.013143
py : 0.877981
dz2 : 0.058808 d : 0.558480
dxz : 0.135202
dyz : 0.077652
dx2y2 : 0.149680
dxy : 0.137138
f0 : 0.004058 f : 0.054694
f+1 : 0.010683
f-1 : 0.002618
f+2 : 0.007141
f-2 : 0.008118
f+3 : 0.013837
f-3 : 0.008240
g0 : 0.000370 g : 0.002919
g+1 : 0.000312
g-1 : 0.000114
g+2 : 0.000306
g-2 : 0.000227
g+3 : 0.000323
g-3 : 0.000409
g+4 : 0.000460
g-4 : 0.000397
4 C s : 2.557309 s : 2.557309
pz : 0.870758 p : 2.761879
px : 1.013151
py : 0.877969
dz2 : 0.058809 d : 0.558502
dxz : 0.135210
dyz : 0.077645
dx2y2 : 0.149692
dxy : 0.137147
f0 : 0.004058 f : 0.054693
f+1 : 0.010682
f-1 : 0.002618
f+2 : 0.007141
f-2 : 0.008116
f+3 : 0.013837
f-3 : 0.008241
g0 : 0.000370 g : 0.002919
g+1 : 0.000312
g-1 : 0.000114
g+2 : 0.000306
g-2 : 0.000227
g+3 : 0.000323
g-3 : 0.000409
g+4 : 0.000460
g-4 : 0.000397
5 C s : 2.559594 s : 2.559594
pz : 0.871065 p : 2.761394
px : 1.012015
py : 0.878315
dz2 : 0.058937 d : 0.554183
dxz : 0.132879
dyz : 0.077683
dx2y2 : 0.149714
dxy : 0.134969
f0 : 0.004005 f : 0.054101
f+1 : 0.010448
f-1 : 0.002633
f+2 : 0.007111
f-2 : 0.008123
f+3 : 0.013636
f-3 : 0.008145
g0 : 0.000368 g : 0.002882
g+1 : 0.000308
g-1 : 0.000114
g+2 : 0.000305
g-2 : 0.000220
g+3 : 0.000314
g-3 : 0.000409
g+4 : 0.000454
g-4 : 0.000389
6 C s : 2.565691 s : 2.565691
pz : 0.875542 p : 2.776721
px : 1.018628
py : 0.882551
dz2 : 0.060926 d : 0.569591
dxz : 0.137091
dyz : 0.076893
dx2y2 : 0.155384
dxy : 0.139296
f0 : 0.004034 f : 0.054217
f+1 : 0.010750
f-1 : 0.002535
f+2 : 0.006918
f-2 : 0.008105
f+3 : 0.013763
f-3 : 0.008113
g0 : 0.000371 g : 0.002924
g+1 : 0.000307
g-1 : 0.000117
g+2 : 0.000307
g-2 : 0.000233
g+3 : 0.000324
g-3 : 0.000416
g+4 : 0.000461
g-4 : 0.000388
7 C s : 2.576853 s : 2.576853
pz : 0.879417 p : 2.782095
px : 1.015396
py : 0.887281
dz2 : 0.041545 d : 0.362821
dxz : 0.076858
dyz : 0.057051
dx2y2 : 0.106073
dxy : 0.081294
f0 : 0.003133 f : 0.036648
f+1 : 0.006382
f-1 : 0.002228
f+2 : 0.005367
f-2 : 0.005506
f+3 : 0.007774
f-3 : 0.006258
g0 : 0.000276 g : 0.002288
g+1 : 0.000301
g-1 : 0.000100
g+2 : 0.000218
g-2 : 0.000184
g+3 : 0.000238
g-3 : 0.000379
g+4 : 0.000250
g-4 : 0.000342
8 H s : 0.793818 s : 0.793818
pz : 0.070668 p : 0.243136
px : 0.100498
py : 0.071970
dz2 : 0.007899 d : 0.061765
dxz : 0.015912
dyz : 0.004771
dx2y2 : 0.017074
dxy : 0.016109
f0 : 0.000132 f : 0.001641
f+1 : 0.000295
f-1 : 0.000055
f+2 : 0.000232
f-2 : 0.000218
f+3 : 0.000391
f-3 : 0.000318
9 H s : 0.791696 s : 0.791696
pz : 0.092863 p : 0.242506
px : 0.054517
py : 0.095125
dz2 : 0.015165 d : 0.061823
dxz : 0.010509
dyz : 0.015691
dx2y2 : 0.009099
dxy : 0.011359
f0 : 0.000222 f : 0.001629
f+1 : 0.000077
f-1 : 0.000421
f+2 : 0.000289
f-2 : 0.000354
f+3 : 0.000150
f-3 : 0.000115
10 H s : 0.774262 s : 0.774262
pz : 0.089674 p : 0.231689
px : 0.049845
py : 0.092170
dz2 : 0.014737 d : 0.063031
dxz : 0.010785
dyz : 0.016609
dx2y2 : 0.009228
dxy : 0.011673
f0 : 0.000216 f : 0.001661
f+1 : 0.000079
f-1 : 0.000421
f+2 : 0.000299
f-2 : 0.000373
f+3 : 0.000158
f-3 : 0.000116
11 H s : 0.770838 s : 0.770838
pz : 0.090290 p : 0.231906
px : 0.048817
py : 0.092800
dz2 : 0.015039 d : 0.063429
dxz : 0.010727
dyz : 0.016676
dx2y2 : 0.009365
dxy : 0.011621
f0 : 0.000223 f : 0.001676
f+1 : 0.000079
f-1 : 0.000427
f+2 : 0.000299
f-2 : 0.000371
f+3 : 0.000158
f-3 : 0.000119
12 H s : 0.769076 s : 0.769076
pz : 0.090110 p : 0.232016
px : 0.049274
py : 0.092631
dz2 : 0.014967 d : 0.063426
dxz : 0.010780
dyz : 0.016660
dx2y2 : 0.009337
dxy : 0.011682
f0 : 0.000222 f : 0.001674
f+1 : 0.000080
f-1 : 0.000425
f+2 : 0.000298
f-2 : 0.000372
f+3 : 0.000158
f-3 : 0.000119
13 H s : 0.769065 s : 0.769065
pz : 0.090112 p : 0.232025
px : 0.049280
py : 0.092633
dz2 : 0.014967 d : 0.063428
dxz : 0.010781
dyz : 0.016661
dx2y2 : 0.009337
dxy : 0.011682
f0 : 0.000222 f : 0.001674
f+1 : 0.000080
f-1 : 0.000425
f+2 : 0.000298
f-2 : 0.000372
f+3 : 0.000158
f-3 : 0.000119
14 H s : 0.770852 s : 0.770852
pz : 0.090291 p : 0.231904
px : 0.048813
py : 0.092800
dz2 : 0.015039 d : 0.063428
dxz : 0.010727
dyz : 0.016676
dx2y2 : 0.009365
dxy : 0.011621
f0 : 0.000223 f : 0.001676
f+1 : 0.000079
f-1 : 0.000427
f+2 : 0.000299
f-2 : 0.000371
f+3 : 0.000158
f-3 : 0.000119
15 H s : 0.774251 s : 0.774251
pz : 0.089675 p : 0.231697
px : 0.049852
py : 0.092169
dz2 : 0.014736 d : 0.063033
dxz : 0.010786
dyz : 0.016610
dx2y2 : 0.009227
dxy : 0.011673
f0 : 0.000216 f : 0.001661
f+1 : 0.000079
f-1 : 0.000421
f+2 : 0.000299
f-2 : 0.000372
f+3 : 0.000158
f-3 : 0.000116
16 H s : 0.791683 s : 0.791683
pz : 0.092868 p : 0.242513
px : 0.054516
py : 0.095129
dz2 : 0.015165 d : 0.061825
dxz : 0.010510
dyz : 0.015690
dx2y2 : 0.009099
dxy : 0.011361
f0 : 0.000222 f : 0.001629
f+1 : 0.000077
f-1 : 0.000421
f+2 : 0.000289
f-2 : 0.000354
f+3 : 0.000150
f-3 : 0.000115
17 H s : 0.793830 s : 0.793830
pz : 0.070677 p : 0.243133
px : 0.100475
py : 0.071980
dz2 : 0.007901 d : 0.061763
dxz : 0.015909
dyz : 0.004774
dx2y2 : 0.017072
dxy : 0.016106
f0 : 0.000132 f : 0.001641
f+1 : 0.000295
f-1 : 0.000055
f+2 : 0.000232
f-2 : 0.000219
f+3 : 0.000391
f-3 : 0.000318
*****************************
* 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 6.2550 6.0000 -0.2550 3.8847 3.8847 -0.0000
1 C 6.0473 6.0000 -0.0473 3.8405 3.8405 0.0000
2 C 6.0872 6.0000 -0.0872 3.8492 3.8492 -0.0000
3 C 6.0771 6.0000 -0.0771 3.8432 3.8432 -0.0000
4 C 6.0769 6.0000 -0.0769 3.8431 3.8431 -0.0000
5 C 6.0873 6.0000 -0.0873 3.8493 3.8493 -0.0000
6 C 6.0472 6.0000 -0.0472 3.8405 3.8405 0.0000
7 C 6.2551 6.0000 -0.2551 3.8846 3.8846 0.0000
8 H 0.8824 1.0000 0.1176 1.0287 1.0287 -0.0000
9 H 0.8988 1.0000 0.1012 1.0396 1.0396 0.0000
10 H 0.9125 1.0000 0.0875 1.0318 1.0318 0.0000
11 H 0.9207 1.0000 0.0793 1.0382 1.0382 -0.0000
12 H 0.9189 1.0000 0.0811 1.0378 1.0378 -0.0000
13 H 0.9190 1.0000 0.0810 1.0378 1.0378 -0.0000
14 H 0.9207 1.0000 0.0793 1.0382 1.0382 0.0000
15 H 0.9126 1.0000 0.0874 1.0318 1.0318 0.0000
16 H 0.8988 1.0000 0.1012 1.0396 1.0396 0.0000
17 H 0.8824 1.0000 0.1176 1.0287 1.0287 0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 1.6715 B( 0-C , 8-H ) : 1.0026 B( 0-C , 9-H ) : 1.0125
B( 1-C , 2-C ) : 1.1086 B( 1-C , 10-H ) : 1.0204 B( 2-C , 3-C ) : 1.5351
B( 2-C , 11-H ) : 1.0295 B( 3-C , 4-C ) : 1.1349 B( 3-C , 12-H ) : 1.0253
B( 4-C , 5-C ) : 1.5351 B( 4-C , 13-H ) : 1.0253 B( 5-C , 6-C ) : 1.1087
B( 5-C , 14-H ) : 1.0295 B( 6-C , 7-C ) : 1.6715 B( 6-C , 15-H ) : 1.0204
B( 7-C , 16-H ) : 1.0126 B( 7-C , 17-H ) : 1.0026
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 57 sec
Total time .... 57.523 sec
Sum of individual times .... 55.015 sec ( 95.6%)
SCF preparation .... 0.903 sec ( 1.6%)
Fock matrix formation .... 46.001 sec ( 80.0%)
Startup .... 0.151 sec ( 0.3% of F)
Split-RI-J .... 28.181 sec ( 61.3% of F)
XC integration .... 19.103 sec ( 41.5% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 1.407 sec ( 7.4% of XC)
Density eval. .... 5.333 sec ( 27.9% of XC)
XC-Functional eval. .... 0.137 sec ( 0.7% of XC)
XC-Potential eval. .... 8.464 sec ( 44.3% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.819 sec ( 1.4%)
Total Energy calculation .... 0.467 sec ( 0.8%)
Population analysis .... 0.238 sec ( 0.4%)
Orbital Transformation .... 0.806 sec ( 1.4%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 2.770 sec ( 4.8%)
SOSCF solution .... 3.010 sec ( 5.2%)
Finished LeanSCF after 57.6 sec
Maximum memory used throughout the entire LEANSCF-calculation: 86.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY INTEGRAL CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 18
Number of basis functions ... 906
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 ( 18 nuclei)
Tau option for meta-GGA DFT with GIAOs ... Dobson
Choice of electric origin ... Center of mass
Position of electric origin ... ( -0.0001, -0.0001, 0.0379)
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 ( 15.9 sec)
DFT XC-terms ... done ( 22.2 sec)
Extracting occupied and virtual blocks ...
Operator 0 NO= 29 NV= 877
Transforming and RHS contribution ... done
Adding eps_i * S(B)_ai terms ... done
Projecting overlap derivatives ... done ( 0.2 sec)
Recalculating density on grid ... done ( 0.7 sec)
Calculating the xc-kernel ... done ( 0.0 sec)
Building VXC[dS/dB_ij] ... done ( 5.2 sec)
Transforming to MO basis ... done
Summing VXC[dS/dB_ij] into RHS contribs.... done
GIAO Right hand sides done ( 45.4 sec)
Property integrals calculated in 45.6 sec
Maximum memory used throughout the entire PROPINT-calculation: 190.8 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -310.997289568202
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF RESPONSE CALCULATION
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 18
Number of basis functions ... 906
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 ... -0.000085 -0.000062 0.037858
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Nuclear geometric perturbations ... NO ( 54 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 ... 906
Dimension of the CPSCF-problem ... 25433
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 = 1.7612e-01 ( 1.4 sec 0/ 3 done)
ITERATION 1: ||err||_max = 1.7017e-03 ( 1.4 sec 0/ 3 done)
ITERATION 2: ||err||_max = 2.2436e-05 ( 1.6 sec 3/ 3 done)
CP-SCF equations solved in 4.4 sec
Response densities calculated in 0.2 sec
Maximum memory used throughout the entire SCFRESP-calculation: 109.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 18
Number of basis functions ... 906
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 ... -0.000085 -0.000062 0.037858
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 ( 18 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 : -310.9972895682022340 Eh
Basis : AO
X Y Z
Electronic contribution: -0.000539245 -0.000632560 0.000621597
Nuclear contribution : 0.000827238 0.000610292 -0.000606896
-----------------------------------------
Total Dipole Moment : 0.000287993 -0.000022268 0.000014701
-----------------------------------------
Magnitude (a.u.) : 0.000289227
Magnitude (Debye) : 0.000735156
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.645880 0.018738 0.018210
Rotational constants in MHz : 19363.004775 561.765402 545.926807
Dipole components along the rotational axes:
x,y,z [a.u.] : 0.000287 0.000039 0.000000
x,y,z [Debye]: 0.000728 0.000099 0.000001
Dipole moment calculation done in 0.0 sec
GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 2.0 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) :
267.774 3.613 -4.427
3.775 242.226 -16.738
-4.736 -16.757 241.081
Paramagnetic contribution to the shielding tensor (ppm):
-235.035 31.791 -26.614
33.489 -176.233 98.172
-28.130 98.218 -166.939
Total shielding tensor (ppm):
32.739 35.404 -31.041
37.264 65.993 81.434
-32.866 81.461 74.142
Diagonalized sT*s matrix:
sDSO 255.670 270.527 224.884 iso= 250.360
sPSO -297.815 -207.159 -73.232 iso= -192.736
--------------- --------------- ---------------
Total -42.145 63.368 151.651 iso= 57.625
Orientation:
X -0.4881169 0.8725924 0.0180094
Y 0.6352386 0.3410428 0.6929370
Z -0.5985096 -0.3496745 0.7207732
--------------
Nucleus 1C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
270.324 0.149 -0.996
0.468 244.569 -10.865
-1.365 -10.764 243.861
Paramagnetic contribution to the shielding tensor (ppm):
-242.937 26.689 -21.911
23.435 -209.891 113.423
-18.708 113.245 -199.953
Total shielding tensor (ppm):
27.387 26.838 -22.908
23.903 34.678 102.558
-20.073 102.480 43.908
Diagonalized sT*s matrix:
sDSO 269.844 255.526 233.384 iso= 252.918
sPSO -232.004 -329.345 -91.431 iso= -217.593
--------------- --------------- ---------------
Total 37.840 -73.819 141.953 iso= 35.324
Orientation:
X 0.9663618 -0.2565331 0.0183210
Y 0.1726679 0.6999350 0.6930201
Z -0.1906061 -0.6665447 0.7206855
--------------
Nucleus 2C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
271.216 0.154 -0.796
0.323 249.644 -3.969
-0.969 -4.060 249.294
Paramagnetic contribution to the shielding tensor (ppm):
-243.457 21.049 -17.021
19.554 -208.853 88.502
-15.581 88.562 -200.943
Total shielding tensor (ppm):
27.759 21.202 -17.817
19.877 40.791 84.533
-16.550 84.502 48.351
Diagonalized sT*s matrix:
sDSO 270.442 254.270 245.443 iso= 256.718
sPSO -233.919 -303.098 -116.237 iso= -217.751
--------------- --------------- ---------------
Total 36.523 -48.828 129.206 iso= 38.967
Orientation:
X 0.9662461 -0.2569736 0.0182493
Y 0.1730112 0.6997613 0.6931098
Z -0.1908811 -0.6665573 0.7206010
--------------
Nucleus 3C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
271.777 0.408 -1.029
-0.309 249.562 -3.919
-0.350 -3.863 249.384
Paramagnetic contribution to the shielding tensor (ppm):
-243.116 20.163 -16.144
18.871 -207.901 89.915
-14.890 89.808 -200.100
Total shielding tensor (ppm):
28.662 20.571 -17.173
18.562 41.661 85.996
-15.240 85.946 49.284
Diagonalized sT*s matrix:
sDSO 271.250 253.900 245.574 iso= 256.908
sPSO -235.458 -301.647 -114.013 iso= -217.039
--------------- --------------- ---------------
Total 35.792 -47.747 131.561 iso= 39.869
Orientation:
X 0.9796124 -0.2000616 0.0183015
Y 0.1317836 0.7086899 0.6931030
Z -0.1516334 -0.6765604 0.7206062
--------------
Nucleus 4C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
271.777 0.381 -1.055
-0.307 249.734 -3.735
-0.347 -3.858 249.383
Paramagnetic contribution to the shielding tensor (ppm):
-243.113 20.194 -16.121
18.856 -208.100 89.732
-14.881 89.804 -200.126
Total shielding tensor (ppm):
28.664 20.575 -17.177
18.549 41.634 85.997
-15.228 85.946 49.257
Diagonalized sT*s matrix:
sDSO 271.254 253.891 245.749 iso= 256.965
sPSO -235.479 -301.645 -114.215 iso= -217.113
--------------- --------------- ---------------
Total 35.775 -47.755 131.535 iso= 39.852
Orientation:
X 0.9797752 -0.1992628 0.0183008
Y 0.1312063 0.7087977 0.6931023
Z -0.1510810 -0.6766832 0.7206069
--------------
Nucleus 5C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
271.214 0.142 -0.800
0.317 249.498 -4.128
-0.967 -4.055 249.305
Paramagnetic contribution to the shielding tensor (ppm):
-243.447 21.042 -17.000
19.561 -208.693 88.672
-15.583 88.569 -200.940
Total shielding tensor (ppm):
27.767 21.185 -17.799
19.878 40.805 84.544
-16.550 84.513 48.365
Diagonalized sT*s matrix:
sDSO 270.432 254.284 245.301 iso= 256.672
sPSO -233.897 -303.113 -116.070 iso= -217.693
--------------- --------------- ---------------
Total 36.535 -48.829 129.231 iso= 38.979
Orientation:
X 0.9660309 -0.2577816 0.0182490
Y 0.1735967 0.6996164 0.6931097
Z -0.1914382 -0.6663974 0.7206011
--------------
Nucleus 6C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
270.324 0.066 -1.076
0.467 244.761 -10.661
-1.360 -10.753 243.869
Paramagnetic contribution to the shielding tensor (ppm):
-242.910 26.760 -21.822
23.384 -210.092 113.218
-18.664 113.231 -199.971
Total shielding tensor (ppm):
27.413 26.826 -22.897
23.851 34.669 102.557
-20.024 102.478 43.898
Diagonalized sT*s matrix:
sDSO 269.850 255.518 233.586 iso= 252.984
sPSO -232.022 -329.306 -91.644 iso= -217.658
--------------- --------------- ---------------
Total 37.827 -73.788 141.941 iso= 35.327
Orientation:
X 0.9666689 -0.2553736 0.0183200
Y 0.1718292 0.7001430 0.6930184
Z -0.1898052 -0.6667714 0.7206871
--------------
Nucleus 7C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
267.776 3.476 -4.564
3.771 242.163 -16.801
-4.734 -16.744 241.091
Paramagnetic contribution to the shielding tensor (ppm):
-234.989 31.903 -26.454
33.486 -176.167 98.244
-28.126 98.214 -166.946
Total shielding tensor (ppm):
32.787 35.379 -31.019
37.257 65.996 81.443
-32.860 81.470 74.145
Diagonalized sT*s matrix:
sDSO 255.670 270.530 224.830 iso= 250.343
sPSO -297.781 -207.154 -73.167 iso= -192.701
--------------- --------------- ---------------
Total -42.111 63.376 151.663 iso= 57.643
Orientation:
X -0.4874708 0.8729536 0.0180088
Y 0.6354926 0.3405738 0.6929348
Z -0.5987666 -0.3492299 0.7207753
--------------
Nucleus 8H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
39.772 -4.216 3.353
-4.221 18.065 -10.453
3.232 -10.425 17.074
Paramagnetic contribution to the shielding tensor (ppm):
-11.883 5.041 -4.218
6.201 6.931 10.434
-5.211 10.434 7.997
Total shielding tensor (ppm):
27.889 0.826 -0.865
1.980 24.996 -0.019
-1.979 0.009 25.071
Diagonalized sT*s matrix:
sDSO 34.574 7.110 33.227 iso= 24.970
sPSO -10.564 17.919 -4.311 iso= 1.015
--------------- --------------- ---------------
Total 24.010 25.029 28.916 iso= 25.985
Orientation:
X 0.4439257 0.0188121 -0.8958661
Y -0.6520203 0.6925794 -0.3085503
Z 0.6146539 0.7210963 0.3197197
--------------
Nucleus 9H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
29.063 2.006 -2.126
1.864 29.430 -10.805
-2.072 -10.871 28.621
Paramagnetic contribution to the shielding tensor (ppm):
-0.918 0.473 -0.331
-1.439 -4.737 11.312
1.582 11.325 -3.814
Total shielding tensor (ppm):
28.145 2.478 -2.457
0.425 24.694 0.507
-0.490 0.454 24.807
Diagonalized sT*s matrix:
sDSO 35.763 18.178 33.173 iso= 29.038
sPSO -12.387 7.054 -4.135 iso= -3.156
--------------- --------------- ---------------
Total 23.377 25.232 29.038 iso= 25.882
Orientation:
X 0.4221958 0.0185116 -0.9063156
Y -0.6582783 0.6936305 -0.2924832
Z 0.6232338 0.7200931 0.3050337
--------------
Nucleus 10H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
29.759 -0.760 0.682
-0.566 33.150 -7.847
0.436 -7.748 32.605
Paramagnetic contribution to the shielding tensor (ppm):
-1.701 1.415 -1.425
1.342 -10.303 8.541
-1.290 8.445 -9.665
Total shielding tensor (ppm):
28.058 0.655 -0.743
0.776 22.847 0.695
-0.854 0.698 22.940
Diagonalized sT*s matrix:
sDSO 40.649 25.075 29.790 iso= 31.838
sPSO -18.642 -1.486 -1.542 iso= -7.223
--------------- --------------- ---------------
Total 22.007 23.589 28.248 iso= 24.615
Orientation:
X 0.1723419 0.0179619 -0.9848734
Y -0.7122615 0.6929209 -0.1120005
Z 0.6804277 0.7207898 0.1322128
--------------
Nucleus 11H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
31.332 0.046 0.109
0.070 38.588 -1.320
0.073 -1.403 38.405
Paramagnetic contribution to the shielding tensor (ppm):
-2.473 0.743 -0.992
0.354 -15.802 2.448
-0.607 2.522 -15.497
Total shielding tensor (ppm):
28.859 0.789 -0.883
0.424 22.786 1.129
-0.534 1.119 22.908
Diagonalized sT*s matrix:
sDSO 39.717 37.134 31.473 iso= 36.108
sPSO -18.114 -13.164 -2.493 iso= -11.257
--------------- --------------- ---------------
Total 21.603 23.971 28.979 iso= 24.851
Orientation:
X 0.1318332 0.0184529 -0.9911002
Y -0.7161081 0.6931145 -0.0823497
Z 0.6854263 0.7205913 0.1045897
--------------
Nucleus 12H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
31.435 -0.095 0.266
0.003 38.683 -1.267
0.153 -1.185 38.671
Paramagnetic contribution to the shielding tensor (ppm):
-2.575 0.763 -1.039
0.268 -15.872 2.127
-0.544 2.035 -15.767
Total shielding tensor (ppm):
28.861 0.668 -0.773
0.272 22.810 0.860
-0.391 0.850 22.904
Diagonalized sT*s matrix:
sDSO 39.836 37.454 31.499 iso= 36.263
sPSO -17.914 -13.742 -2.558 iso= -11.405
--------------- --------------- ---------------
Total 21.922 23.712 28.942 iso= 24.858
Orientation:
X 0.1117142 0.0182241 -0.9935733
Y -0.7175971 0.6931337 -0.0679709
Z 0.6874404 0.7205786 0.0905104
--------------
Nucleus 13H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
31.438 -0.113 0.244
0.010 38.848 -1.093
0.151 -1.179 38.676
Paramagnetic contribution to the shielding tensor (ppm):
-2.575 0.780 -1.016
0.260 -16.039 1.954
-0.540 2.030 -15.773
Total shielding tensor (ppm):
28.863 0.667 -0.772
0.270 22.809 0.861
-0.390 0.851 22.903
Diagonalized sT*s matrix:
sDSO 39.834 37.626 31.502 iso= 36.321
sPSO -17.914 -13.914 -2.559 iso= -11.462
--------------- --------------- ---------------
Total 21.920 23.712 28.943 iso= 24.858
Orientation:
X 0.1113681 0.0182262 -0.9936121
Y -0.7176352 0.6931187 -0.0677213
Z 0.6874568 0.7205930 0.0902711
--------------
Nucleus 14H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
31.329 0.037 0.100
0.066 38.428 -1.488
0.073 -1.409 38.401
Paramagnetic contribution to the shielding tensor (ppm):
-2.471 0.751 -0.983
0.358 -15.641 2.616
-0.607 2.527 -15.492
Total shielding tensor (ppm):
28.858 0.789 -0.883
0.424 22.787 1.128
-0.535 1.119 22.909
Diagonalized sT*s matrix:
sDSO 39.719 36.968 31.470 iso= 36.052
sPSO -18.115 -12.997 -2.492 iso= -11.201
--------------- --------------- ---------------
Total 21.604 23.971 28.978 iso= 24.851
Orientation:
X 0.1318984 0.0184626 -0.9910913
Y -0.7160926 0.6931259 -0.0823885
Z 0.6854300 0.7205800 0.1046431
--------------
Nucleus 15H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
29.759 -0.821 0.607
-0.555 33.339 -7.650
0.430 -7.742 32.611
Paramagnetic contribution to the shielding tensor (ppm):
-1.699 1.474 -1.348
1.327 -10.493 8.344
-1.281 8.439 -9.672
Total shielding tensor (ppm):
28.060 0.652 -0.741
0.772 22.846 0.695
-0.851 0.698 22.939
Diagonalized sT*s matrix:
sDSO 40.647 25.269 29.794 iso= 31.903
sPSO -18.639 -1.680 -1.545 iso= -7.288
--------------- --------------- ---------------
Total 22.008 23.589 28.249 iso= 24.615
Orientation:
X 0.1716434 0.0179882 -0.9849949
Y -0.7123493 0.6929149 -0.1114785
Z 0.6805123 0.7207950 0.1317482
--------------
Nucleus 16H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
29.063 1.928 -2.212
1.863 29.302 -10.938
-2.074 -10.872 28.618
Paramagnetic contribution to the shielding tensor (ppm):
-0.915 0.550 -0.245
-1.438 -4.607 11.444
1.584 11.325 -3.811
Total shielding tensor (ppm):
28.147 2.477 -2.457
0.425 24.694 0.506
-0.490 0.453 24.807
Diagonalized sT*s matrix:
sDSO 35.762 18.045 33.176 iso= 28.994
sPSO -12.384 7.186 -4.136 iso= -3.111
--------------- --------------- ---------------
Total 23.378 25.231 29.040 iso= 25.883
Orientation:
X 0.4220680 0.0185216 -0.9063749
Y -0.6582974 0.6936593 -0.2923720
Z 0.6233002 0.7200651 0.3049641
--------------
Nucleus 17H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
39.765 -4.344 3.225
-4.222 18.116 -10.404
3.235 -10.421 17.081
Paramagnetic contribution to the shielding tensor (ppm):
-11.876 5.168 -4.089
6.201 6.879 10.386
-5.212 10.431 7.989
Total shielding tensor (ppm):
27.888 0.824 -0.864
1.978 24.996 -0.018
-1.977 0.011 25.071
Diagonalized sT*s matrix:
sDSO 34.574 7.162 33.226 iso= 24.987
sPSO -10.564 17.868 -4.312 iso= 0.997
--------------- --------------- ---------------
Total 24.010 25.030 28.914 iso= 25.985
Orientation:
X 0.4436566 0.0188212 -0.8959992
Y -0.6520600 0.6926447 -0.3083198
Z 0.6148062 0.7210333 0.3195689
--------------------------------
CHEMICAL SHIELDING SUMMARY (ppm)
--------------------------------
Nucleus Element Isotropic Anisotropy
------- ------- ------------ ------------
0 C 57.625 141.040
1 C 35.324 159.942
2 C 38.967 135.358
3 C 39.869 137.538
4 C 39.852 137.525
5 C 38.979 135.377
6 C 35.327 159.922
7 C 57.643 141.031
8 H 25.985 4.397
9 H 25.882 4.734
10 H 24.615 5.450
11 H 24.851 6.192
12 H 24.858 6.125
13 H 24.858 6.127
14 H 24.851 6.190
15 H 24.615 5.451
16 H 25.883 4.735
17 H 25.985 4.394
NMR shielding tensor and spin rotation calculation done in 2.0 sec
Maximum memory used throughout the entire PROP-calculation: 83.2 MB
--------------------------------
SUGGESTED CITATIONS FOR THIS RUN
--------------------------------
Below you find a list of papers that are relevant to this ORCA run
We neither can nor want to force you to cite these papers, but we appreciate if you do
You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
The only thing we kindly ask in return is that you cite our papers,
We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.
Please note that relegating all ORCA citations to the supporting information does *not* help us.
SI sections are not indexed - citations you put there will not count into any citation statistics
But we need these citations in order to attract the funding resources that allow us to do what we are doing
Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper
In addition to the list printed below, the program has created the file orca_nmr.bibtex that contains the list in bibtex format
You can import this file easily into all common literature databanks and citation aid programs
List of essential papers. We consider these as the minimum necessary citations
1. Neese, F.
Software update: the ORCA program system, version 6.0
WIRES Comput. Molec. Sci. 2025 15(1), e70019
doi.org/10.1002/wcms.7019
List of papers to cite with high priority. The work reported in these papers was absolutely
necessary for this run to complete.
Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers
Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything.
Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited
1. Neese, F.
An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
J. Comp. Chem. 2003 24(14), 1740-1747
doi.org/10.1002/jcc.10318
2. Stoychev, G.L.; Auer, A.A.; Neese, F.
Automatic Generation of Auxiliary Basis Sets
J. Theo. Comp. Chem. 2017 13 , 554-562
doi.org/10.1021/acs.jctc.6b01041
3. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F.
Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals
J. Chem. Theory Comput. 2018 14(2), 619-637
doi.org/10.1021/acs.jctc.7b01006
4. Neese, F.
The SHARK Integral Generation and Digestion System
J. Comp. Chem. 2022 44(3), 381
doi.org/10.1002/jcc.26942
List of suggested additional citations. These are papers that are important in the 'surrounding' of
of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation.
1. Neese, F.
The ORCA program system
WIRES Comput. Molec. Sci. 2012 2(1), 73-78
doi.org/10.1002/wcms.81
2. Neese, F.
Software update: the ORCA program system, version 4.0
WIRES Comput. Molec. Sci. 2018 8(1), 1-6
doi.org/10.1002/wcms.1327
3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C.
The ORCA quantum chemistry program package
J. Chem. Phys. 2020 152(22), 224108
doi.org/10.1063/5.0004608
4. Neese, F.
Software update: The ORCA program system—Version 5.0
WIRES Comput. Molec. Sci. 2022 12(1), e1606
doi.org/10.1002/wcms.1606
List of optional additional citations
1. Neese, F.
Approximate second-order SCF convergence for spin unrestricted wavefunctions
Chem. Phys. Lett. 2000 325(1-3), 93-98
doi.org/10.1016/s0009-2614(00)00662-x
Timings for individual modules:
Sum of individual times ... 119.671 sec (= 1.995 min)
Startup calculation ... 4.232 sec (= 0.071 min) 3.5 %
SCF iterations ... 59.860 sec (= 0.998 min) 50.0 %
Property integrals ... 46.601 sec (= 0.777 min) 38.9 %
SCF Response ... 5.985 sec (= 0.100 min) 5.0 %
Property calculations ... 2.994 sec (= 0.050 min) 2.5 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 2 minutes 0 seconds 391 msec
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