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*****************
* O R C A *
*****************
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,###########'''' ''''###############################
,#####'' ,,,,##########,,,, '''####''' '####
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' ,,###'''' '''############,,,
,,##'' '''############,,,, ,,,,,,###''
,#'' '''#######################'''
' ''''####''''
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,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
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'#, ,#' ## ## '#, ,#' ,# #, #, # #
'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
Program Version 6.1.0 - RELEASE -
(GIT: $679e74b$)
($2025-06-10 18:02:51 +0200$)
With contributions from (in alphabetic order):
[Max-Planck-Institut fuer Kohlenforschung]
Daniel Aravena : Magnetic Suceptibility
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Dmytro Bykov : pre 5.0 version of the SCF Hessian
Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Pauline Colinet : FMM embedding
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Ingolf Harden : AUTO-CI MPn and infrastructure
Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
Axel Koslowski : Symmetry handling
Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
Spencer Leger : CASSCF response
Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
Dimitrios Pantazis : SARC Basis sets
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
Petra Pikulova : Analytic Raman intensities
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Shashank Vittal Rao : ES-AILFT, MagRelax
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
Bernardo de Souza : ESD, SOC TD-DFT
Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
Van Anh Tran : RI-MP2 g-tensors
Willem Van den Heuvel : Paramagnetic NMR
Zikuan Wang : NOTCH, Electric field optimization
Frank Wennmohs : Technical directorship and infrastructure
Hang Xu : AUTO-CI-Response properties
[FACCTs GmbH]
Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
[Other institutions]
V. Asgeirsson : NEB
Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
Martin Brehm : Molecular dynamics
Ronald Cardenas : ETS/NOCV
Martina Colucci : COVALED
Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
Marvin Friede : D4 for Fr, Ra, Ac-Lr
Lars Goerigk : TD-DFT with DH, B97 family of functionals
Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
Waldemar Hujo : DFT-NL
H. Jonsson : NEB
Holger Kruse : gCP
Marcel Mueller : wB97X-3c, vDZP basis set
Hagen Neugebauer : wr2SCAN, Native XTB
Gianluca Regni : ADLD/ADEX
Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Frank Weinhold : gennbo (NPA and NBO analysis)
Simon Mueller : openCOSMO-RS
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
Liviu Ungur et al : ANISO software
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 7.0.0
For citations please refer to: https://libxc.gitlab.io
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Shared memory : Shared parallel matrices
BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED
Core in use : SapphireRapids
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Thu Jul 16 11:55:36 2026
* Host name: algochem-pc1
* Process ID: 23193
* Working dir.: /home/kilian/NMRProject/Vanilla/Cinnamicacid
***********************************
***************************************
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)
---------------------------------
O 3.831538 0.471754 0.491151
C 3.409389 -0.635586 -0.186110
O 4.190706 -1.462759 -0.631366
C 1.943132 -0.724596 -0.319813
C 1.076805 0.196920 0.175338
C -0.383266 0.177722 0.083464
C -1.103273 -0.858370 -0.561458
C -2.499357 -0.828116 -0.620812
C -3.212312 0.235907 -0.038617
C -2.515879 1.270760 0.604327
C -1.116894 1.240289 0.663839
H 4.809533 0.399303 0.502442
H 1.607338 -1.618686 -0.865903
H 1.510874 1.060058 0.707656
H -0.559402 -1.696886 -1.020930
H -3.041787 -1.641738 -1.125952
H -4.311640 0.255736 -0.087669
H -3.066449 2.106465 1.062208
H -0.569054 2.051823 1.168206
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 7.240557 0.891486 0.928141
1 C 6.0000 0 12.011 6.442811 -1.201083 -0.351697
2 O 8.0000 0 15.999 7.919287 -2.764214 -1.193109
3 C 6.0000 0 12.011 3.671987 -1.369288 -0.604359
4 C 6.0000 0 12.011 2.034867 0.372125 0.331341
5 C 6.0000 0 12.011 -0.724268 0.335846 0.157724
6 C 6.0000 0 12.011 -2.084884 -1.622084 -1.061002
7 C 6.0000 0 12.011 -4.723100 -1.564912 -1.173165
8 C 6.0000 0 12.011 -6.070390 0.445800 -0.072976
9 C 6.0000 0 12.011 -4.754322 2.401388 1.142013
10 C 6.0000 0 12.011 -2.110624 2.343807 1.254474
11 H 1.0000 0 1.008 9.088700 0.754573 0.949478
12 H 1.0000 0 1.008 3.037429 -3.058873 -1.636320
13 H 1.0000 0 1.008 2.855138 2.003219 1.337276
14 H 1.0000 0 1.008 -1.057117 -3.206650 -1.929278
15 H 1.0000 0 1.008 -5.748144 -3.102435 -2.127741
16 H 1.0000 0 1.008 -8.147819 0.483271 -0.165670
17 H 1.0000 0 1.008 -5.794749 3.980642 2.007282
18 H 1.0000 0 1.008 -1.075356 3.877384 2.207589
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.364952056272 0.00000000 0.00000000
O 2 1 0 1.221852827453 122.15814113 0.00000000
C 2 1 3 1.475028427644 113.66383850 180.00172667
C 4 2 1 1.358266808100 124.05858370 0.04708837
C 5 4 2 1.463084659246 127.20799731 180.01431643
C 6 5 4 1.416976040234 123.04226176 0.21860806
C 7 6 5 1.397672614344 120.73394800 179.99580996
C 8 7 6 1.406911793461 120.32957553 0.00000000
C 9 8 7 1.403323427523 119.72308268 0.00000000
C 10 9 8 1.400581732785 119.94261192 0.00000000
H 1 2 3 0.980739952335 104.72576778 0.00000000
H 4 2 1 1.100167635697 113.41823865 180.02270367
H 5 4 2 1.103080031969 117.11697449 0.02381825
H 7 6 5 1.100008757093 119.75282197 0.00000000
H 8 7 6 1.100625950714 119.72029338 180.00188438
H 9 8 7 1.100600444998 120.08926145 180.00096634
H 10 9 8 1.100538587277 120.15359724 180.00491277
H 11 10 9 1.101409174397 120.01719070 180.00389635
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.579385572287 0.00000000 0.00000000
O 2 1 0 2.308967219843 122.15814113 0.00000000
C 2 1 3 2.787399767996 113.66383850 180.00172667
C 4 2 1 2.566752284104 124.05858370 0.04708837
C 5 4 2 2.764829316716 127.20799731 180.01431643
C 6 5 4 2.677696654370 123.04226176 0.21860806
C 7 6 5 2.641218465992 120.73394800 179.99580996
C 8 7 6 2.658677984225 120.32957553 0.00000000
C 9 8 7 2.651896955334 119.72308268 0.00000000
C 10 9 8 2.646715903136 119.94261192 0.00000000
H 1 2 3 1.853329918509 104.72576778 0.00000000
H 4 2 1 2.079015532872 113.41823865 180.02270367
H 5 4 2 2.084519164219 117.11697449 0.02381825
H 7 6 5 2.078715295821 119.75282197 0.00000000
H 8 7 6 2.079881622735 119.72029338 180.00188438
H 9 8 7 2.079833423917 120.08926145 180.00096634
H 10 9 8 2.079716529766 120.15359724 180.00491277
H 11 10 9 2.081361700998 120.01719070 180.00389635
---------------------
BASIS SET INFORMATION
---------------------
There are 3 groups of distinct atoms
Group 1 Type O : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1}
Group 2 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1}
Group 3 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1}
Atom 0O basis set group => 1
Atom 1C basis set group => 2
Atom 2O basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6C basis set group => 2
Atom 7C basis set group => 2
Atom 8C basis set group => 2
Atom 9C basis set group => 2
Atom 10C basis set group => 2
Atom 11H basis set group => 3
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 3 groups of distinct atoms
Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0O basis set group => 1
Atom 1C basis set group => 2
Atom 2O basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6C basis set group => 2
Atom 7C basis set group => 2
Atom 8C basis set group => 2
Atom 9C basis set group => 2
Atom 10C basis set group => 2
Atom 11H basis set group => 3
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
---------------------------------
AUXILIARY/C BASIS SET INFORMATION
---------------------------------
There are 3 groups of distinct atoms
Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0O basis set group => 1
Atom 1C basis set group => 2
Atom 2O basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6C basis set group => 2
Atom 7C basis set group => 2
Atom 8C basis set group => 2
Atom 9C basis set group => 2
Atom 10C basis set group => 2
Atom 11H basis set group => 3
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
----------------------------------
AUXILIARY/JK BASIS SET INFORMATION
----------------------------------
There are 3 groups of distinct atoms
Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0O basis set group => 1
Atom 1C basis set group => 2
Atom 2O basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6C basis set group => 2
Atom 7C basis set group => 2
Atom 8C basis set group => 2
Atom 9C basis set group => 2
Atom 10C basis set group => 2
Atom 11H basis set group => 3
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
---------------------------------
AUXILIARY/X BASIS SET INFORMATION
---------------------------------
There are 3 groups of distinct atoms
Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0O basis set group => 1
Atom 1C basis set group => 2
Atom 2O basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6C basis set group => 2
Atom 7C basis set group => 2
Atom 8C basis set group => 2
Atom 9C basis set group => 2
Atom 10C basis set group => 2
Atom 11H basis set group => 3
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
************************************************************
* 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 ... 19
Number of basis functions ... 1056
Number of shells ... 308
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 ... 4700
# of shells in Aux-J ... 1068
Maximum angular momentum in Aux-J ... 5
Auxiliary J/K fitting basis ... AVAILABLE
# of basis functions in Aux-JK ... 4700
# of shells in Aux-JK ... 1068
Maximum angular momentum in Aux-JK ... 5
Auxiliary Correlation fitting basis ... AVAILABLE
# of basis functions in Aux-C ... 4700
# of shells in Aux-C ... 1068
Maximum angular momentum in Aux-C ... 5
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 308
=> 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 ... 47586
Shell pairs after pre-screening ... 34585
Total number of primitive shell pairs ... 119906
Primitive shell pairs kept ... 63320
la=0 lb=0: 3126 shell pairs
la=1 lb=0: 7970 shell pairs
la=1 lb=1: 5043 shell pairs
la=2 lb=0: 4017 shell pairs
la=2 lb=1: 5024 shell pairs
la=2 lb=2: 1288 shell pairs
la=3 lb=0: 1944 shell pairs
la=3 lb=1: 2380 shell pairs
la=3 lb=2: 1184 shell pairs
la=3 lb=3: 286 shell pairs
la=4 lb=0: 724 shell pairs
la=4 lb=1: 893 shell pairs
la=4 lb=2: 454 shell pairs
la=4 lb=3: 207 shell pairs
la=4 lb=4: 45 shell pairs
Checking whether 4 symmetric matrices of dimension 1056 fit in memory
:Max Core in MB = 4096.00
MB in use = 51.90
MB left = 4044.10
MB needed = 17.03
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.7 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.6 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.6 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 525.777437709423 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 2.889e-06
Time for diagonalization ... 0.082 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.072 sec
Total time needed ... 0.160 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 ... 96548
Total number of batches ... 1519
Average number of points per batch ... 63
Average number of grid points per atom ... 5081
Grids setup in 0.6 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 3.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 98.4 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 .... 4700
General Settings:
Integral files IntName .... orca_nmr
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 78
Basis Dimension Dim .... 1056
Nuclear Repulsion ENuc .... 525.7774377094 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 = 77.996999580
EX = -64.618080263
EC = -2.584533983
EX+EC = -67.202614246
Transforming the Hamiltonian ... done ( 0.0 sec)
Diagonalizing the Hamiltonian ... done ( 0.1 sec)
Back transforming the eigenvectors ... done ( 0.0 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 0.7 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
Finished Guess after 1.3 sec
Maximum memory used throughout the entire GUESS-calculation: 91.7 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 -498.2631524302680646 0.00e+00 1.09e-03 4.35e-02 2.80e-01 0.700 5.5
2 -498.3942142249834433 -1.31e-01 7.72e-04 2.78e-02 8.75e-02 0.700 4.5
***Turning on AO-DIIS***
3 -498.4375471269063382 -4.33e-02 5.04e-04 1.51e-02 2.67e-02 0.700 5.3
4 -498.4657304358936472 -2.82e-02 1.15e-03 3.15e-02 1.47e-02 0.000 4.7
5 -498.5294213848462732 -6.37e-02 1.47e-04 2.98e-03 6.48e-03 0.000 4.8
6 -498.5299340428257437 -5.13e-04 7.55e-05 2.03e-03 3.66e-03 0.000 4.8
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
7 -498.5299745179447655 -4.05e-05 3.46e-05 9.72e-04 2.33e-03 4.9
*** Restarting incremental Fock matrix formation ***
8 -498.5299848357215069 -1.03e-05 2.73e-05 7.41e-04 1.41e-04 5.4
9 -498.5299833844260320 1.45e-06 7.14e-06 1.23e-04 3.29e-04 4.2
10 -498.5299860003267440 -2.62e-06 6.58e-06 1.67e-04 6.39e-05 4.3
11 -498.5299857463073749 2.54e-07 2.23e-06 4.65e-05 1.03e-04 4.1
12 -498.5299861369846894 -3.91e-07 2.31e-06 4.47e-05 2.34e-05 3.9
13 -498.5299860422410347 9.47e-08 1.11e-06 2.66e-05 5.58e-05 3.9
14 -498.5299861224050346 -8.02e-08 2.06e-06 5.23e-05 5.51e-06 3.8
15 -498.5299861974706346 -7.51e-08 8.19e-07 1.66e-05 9.91e-06 3.8
16 -498.5299860933812397 1.04e-07 2.15e-06 5.69e-05 1.76e-06 3.6
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 16 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -498.52998609302426 Eh -13565.69059 eV
Components:
Nuclear Repulsion : 525.77743770942266 Eh 14307.13144 eV
Electronic Energy : -1024.30742380244692 Eh -27872.82203 eV
One Electron Energy: -1717.94621972101481 Eh -46747.69325 eV
Two Electron Energy: 693.63879591856778 Eh 18874.87122 eV
Virial components:
Potential Energy : -994.69498371058387 Eh -27067.02657 eV
Kinetic Energy : 496.16499761755961 Eh 13501.33598 eV
Virial Ratio : 2.00476653630712
DFT components:
N(Alpha) : 39.000036427662 electrons
N(Beta) : 39.000036427662 electrons
N(Total) : 78.000072855325 electrons
E(X) : -66.453210628969 Eh
E(C) : -2.597868812925 Eh
E(XC) : -69.051079441894 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -1.0409e-07 Tolerance : 1.0000e-08
Last MAX-Density change ... 5.6902e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.1504e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.3328e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.7588e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 9.7232e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.928612 -515.0737
1 2.0000 -18.869238 -513.4581
2 2.0000 -10.113387 -275.1992
3 2.0000 -10.024272 -272.7743
4 2.0000 -10.021654 -272.7031
5 2.0000 -10.013942 -272.4932
6 2.0000 -10.013628 -272.4847
7 2.0000 -10.013385 -272.4781
8 2.0000 -10.012086 -272.4427
9 2.0000 -10.011689 -272.4319
10 2.0000 -10.011602 -272.4295
11 2.0000 -1.030326 -28.0366
12 2.0000 -0.942163 -25.6376
13 2.0000 -0.813095 -22.1254
14 2.0000 -0.755817 -20.5668
15 2.0000 -0.705867 -19.2076
16 2.0000 -0.699253 -19.0276
17 2.0000 -0.616206 -16.7678
18 2.0000 -0.575635 -15.6638
19 2.0000 -0.555849 -15.1254
20 2.0000 -0.530843 -14.4450
21 2.0000 -0.485384 -13.2080
22 2.0000 -0.454967 -12.3803
23 2.0000 -0.441175 -12.0050
24 2.0000 -0.426805 -11.6140
25 2.0000 -0.410741 -11.1768
26 2.0000 -0.402523 -10.9532
27 2.0000 -0.400047 -10.8858
28 2.0000 -0.393435 -10.7059
29 2.0000 -0.356263 -9.6944
30 2.0000 -0.354437 -9.6447
31 2.0000 -0.352608 -9.5950
32 2.0000 -0.327680 -8.9166
33 2.0000 -0.316782 -8.6201
34 2.0000 -0.291514 -7.9325
35 2.0000 -0.281964 -7.6726
36 2.0000 -0.247041 -6.7223
37 2.0000 -0.237695 -6.4680
38 2.0000 -0.224358 -6.1051
39 0.0000 -0.105538 -2.8718
40 0.0000 -0.054738 -1.4895
41 0.0000 -0.027506 -0.7485
42 0.0000 -0.009743 -0.2651
43 0.0000 -0.003839 -0.1045
44 0.0000 0.005816 0.1583
45 0.0000 0.019276 0.5245
46 0.0000 0.029252 0.7960
47 0.0000 0.034041 0.9263
48 0.0000 0.040530 1.1029
49 0.0000 0.046027 1.2525
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 O : -0.365190
1 C : 0.495424
2 O : -0.433886
3 C : -0.279116
4 C : 0.053863
5 C : -0.014298
6 C : -0.070349
7 C : -0.109059
8 C : -0.110634
9 C : -0.139127
10 C : -0.079985
11 H : 0.287577
12 H : 0.095435
13 H : 0.098535
14 H : 0.107925
15 H : 0.109018
16 H : 0.126666
17 H : 0.115103
18 H : 0.112095
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 O s : 3.745125 s : 3.745125
pz : 1.673971 p : 4.583771
px : 1.357039
py : 1.552761
dz2 : 0.007043 d : 0.033220
dxz : 0.002330
dyz : 0.007349
dx2y2 : 0.011466
dxy : 0.005031
f0 : 0.000277 f : 0.002810
f+1 : 0.000315
f-1 : 0.000569
f+2 : 0.000425
f-2 : 0.000418
f+3 : 0.000566
f-3 : 0.000240
g0 : 0.000026 g : 0.000264
g+1 : 0.000006
g-1 : 0.000026
g+2 : 0.000039
g-2 : 0.000014
g+3 : 0.000044
g-3 : 0.000024
g+4 : 0.000053
g-4 : 0.000032
1 C s : 3.053003 s : 3.053003
pz : 0.739261 p : 2.198220
px : 0.784115
py : 0.674843
dz2 : 0.034548 d : 0.235399
dxz : 0.037330
dyz : 0.049247
dx2y2 : 0.069098
dxy : 0.045175
f0 : 0.000840 f : 0.016438
f+1 : 0.001628
f-1 : 0.002714
f+2 : 0.002730
f-2 : 0.001886
f+3 : 0.002401
f-3 : 0.004240
g0 : 0.000152 g : 0.001516
g+1 : 0.000068
g-1 : 0.000094
g+2 : 0.000074
g-2 : 0.000195
g+3 : 0.000216
g-3 : 0.000212
g+4 : 0.000233
g-4 : 0.000273
2 O s : 3.760469 s : 3.760469
pz : 1.465590 p : 4.625301
px : 1.625890
py : 1.533821
dz2 : 0.006717 d : 0.043492
dxz : 0.007850
dyz : 0.007794
dx2y2 : 0.008625
dxy : 0.012507
f0 : 0.000411 f : 0.004251
f+1 : 0.000407
f-1 : 0.000435
f+2 : 0.000252
f-2 : 0.001042
f+3 : 0.000926
f-3 : 0.000778
g0 : 0.000034 g : 0.000373
g+1 : 0.000029
g-1 : 0.000032
g+2 : 0.000001
g-2 : 0.000058
g+3 : 0.000056
g-3 : 0.000054
g+4 : 0.000066
g-4 : 0.000044
3 C s : 3.309406 s : 3.309406
pz : 0.999984 p : 2.882315
px : 0.882866
py : 0.999464
dz2 : 0.010557 d : 0.079136
dxz : 0.016497
dyz : 0.009338
dx2y2 : 0.023135
dxy : 0.019608
f0 : 0.001132 f : 0.007689
f+1 : 0.000739
f-1 : 0.000659
f+2 : 0.001084
f-2 : 0.001040
f+3 : 0.001346
f-3 : 0.001688
g0 : 0.000046 g : 0.000570
g+1 : 0.000042
g-1 : 0.000021
g+2 : 0.000020
g-2 : 0.000060
g+3 : 0.000100
g-3 : 0.000058
g+4 : 0.000109
g-4 : 0.000113
4 C s : 3.236611 s : 3.236611
pz : 0.895618 p : 2.636024
px : 0.812843
py : 0.927563
dz2 : 0.005502 d : 0.064969
dxz : 0.022802
dyz : 0.008711
dx2y2 : 0.009194
dxy : 0.018760
f0 : 0.001015 f : 0.007964
f+1 : 0.000756
f-1 : 0.000646
f+2 : 0.001196
f-2 : 0.000973
f+3 : 0.001286
f-3 : 0.002092
g0 : 0.000044 g : 0.000569
g+1 : 0.000044
g-1 : 0.000021
g+2 : 0.000021
g-2 : 0.000069
g+3 : 0.000106
g-3 : 0.000046
g+4 : 0.000105
g-4 : 0.000113
5 C s : 3.346736 s : 3.346736
pz : 0.907974 p : 2.560358
px : 0.806174
py : 0.846210
dz2 : 0.018017 d : 0.095391
dxz : 0.022469
dyz : 0.008204
dx2y2 : 0.024534
dxy : 0.022168
f0 : 0.000900 f : 0.011133
f+1 : 0.000999
f-1 : 0.001525
f+2 : 0.001775
f-2 : 0.001283
f+3 : 0.001743
f-3 : 0.002909
g0 : 0.000045 g : 0.000680
g+1 : 0.000046
g-1 : 0.000032
g+2 : 0.000031
g-2 : 0.000093
g+3 : 0.000123
g-3 : 0.000063
g+4 : 0.000122
g-4 : 0.000125
6 C s : 3.229320 s : 3.229320
pz : 0.935852 p : 2.756612
px : 0.869666
py : 0.951094
dz2 : 0.010545 d : 0.075131
dxz : 0.021833
dyz : 0.005593
dx2y2 : 0.011196
dxy : 0.025964
f0 : 0.001074 f : 0.008709
f+1 : 0.000840
f-1 : 0.000917
f+2 : 0.001612
f-2 : 0.000755
f+3 : 0.001317
f-3 : 0.002193
g0 : 0.000032 g : 0.000577
g+1 : 0.000059
g-1 : 0.000023
g+2 : 0.000038
g-2 : 0.000045
g+3 : 0.000118
g-3 : 0.000034
g+4 : 0.000110
g-4 : 0.000118
7 C s : 3.191358 s : 3.191358
pz : 0.953962 p : 2.832904
px : 0.912556
py : 0.966386
dz2 : 0.007801 d : 0.075389
dxz : 0.021027
dyz : 0.010857
dx2y2 : 0.012153
dxy : 0.023551
f0 : 0.001090 f : 0.008810
f+1 : 0.000810
f-1 : 0.000935
f+2 : 0.001574
f-2 : 0.000817
f+3 : 0.001334
f-3 : 0.002251
g0 : 0.000039 g : 0.000598
g+1 : 0.000055
g-1 : 0.000023
g+2 : 0.000039
g-2 : 0.000046
g+3 : 0.000124
g-3 : 0.000031
g+4 : 0.000118
g-4 : 0.000123
8 C s : 3.221583 s : 3.221583
pz : 0.914615 p : 2.806889
px : 1.008402
py : 0.883873
dz2 : 0.018084 d : 0.072842
dxz : 0.008821
dyz : 0.010265
dx2y2 : 0.023655
dxy : 0.012018
f0 : 0.000595 f : 0.008730
f+1 : 0.000951
f-1 : 0.001445
f+2 : 0.001162
f-2 : 0.001483
f+3 : 0.001231
f-3 : 0.001862
g0 : 0.000043 g : 0.000589
g+1 : 0.000020
g-1 : 0.000035
g+2 : 0.000023
g-2 : 0.000100
g+3 : 0.000107
g-3 : 0.000063
g+4 : 0.000114
g-4 : 0.000085
9 C s : 3.209269 s : 3.209269
pz : 0.947311 p : 2.842479
px : 0.929331
py : 0.965838
dz2 : 0.009410 d : 0.077956
dxz : 0.021225
dyz : 0.009621
dx2y2 : 0.012386
dxy : 0.025313
f0 : 0.001043 f : 0.008824
f+1 : 0.000864
f-1 : 0.000981
f+2 : 0.001640
f-2 : 0.000798
f+3 : 0.001301
f-3 : 0.002197
g0 : 0.000034 g : 0.000598
g+1 : 0.000058
g-1 : 0.000026
g+2 : 0.000041
g-2 : 0.000047
g+3 : 0.000121
g-3 : 0.000035
g+4 : 0.000116
g-4 : 0.000120
10 C s : 3.216838 s : 3.216838
pz : 0.940059 p : 2.774112
px : 0.884472
py : 0.949582
dz2 : 0.008413 d : 0.079642
dxz : 0.023535
dyz : 0.008243
dx2y2 : 0.012076
dxy : 0.027375
f0 : 0.001118 f : 0.008815
f+1 : 0.000791
f-1 : 0.000895
f+2 : 0.001544
f-2 : 0.000849
f+3 : 0.001367
f-3 : 0.002251
g0 : 0.000038 g : 0.000578
g+1 : 0.000054
g-1 : 0.000023
g+2 : 0.000036
g-2 : 0.000046
g+3 : 0.000119
g-3 : 0.000031
g+4 : 0.000113
g-4 : 0.000119
11 H s : 0.626683 s : 0.626683
pz : 0.030309 p : 0.076336
px : 0.020528
py : 0.025499
dz2 : 0.000433 d : 0.009079
dxz : 0.003787
dyz : 0.000290
dx2y2 : 0.001102
dxy : 0.003468
f0 : 0.000025 f : 0.000326
f+1 : 0.000073
f-1 : 0.000005
f+2 : 0.000045
f-2 : 0.000001
f+3 : 0.000116
f-3 : 0.000060
12 H s : 0.848534 s : 0.848534
pz : 0.017664 p : 0.050275
px : 0.014422
py : 0.018189
dz2 : 0.000920 d : 0.005669
dxz : 0.000638
dyz : 0.001465
dx2y2 : 0.001176
dxy : 0.001470
f0 : 0.000018 f : 0.000086
f+1 : 0.000001
f-1 : 0.000002
f+2 : 0.000025
f-2 : 0.000019
f+3 : 0.000018
f-3 : 0.000003
13 H s : 0.845797 s : 0.845797
pz : 0.015427 p : 0.049763
px : 0.017544
py : 0.016792
dz2 : 0.000852 d : 0.005820
dxz : 0.000755
dyz : 0.001325
dx2y2 : 0.001346
dxy : 0.001542
f0 : 0.000019 f : 0.000085
f+1 : -0.000000
f-1 : 0.000001
f+2 : 0.000013
f-2 : 0.000030
f+3 : 0.000025
f-3 : -0.000002
14 H s : 0.837484 s : 0.837484
pz : 0.016501 p : 0.049258
px : 0.015981
py : 0.016777
dz2 : 0.000741 d : 0.005249
dxz : 0.000637
dyz : 0.001237
dx2y2 : 0.001344
dxy : 0.001289
f0 : 0.000019 f : 0.000083
f+1 : -0.000000
f-1 : 0.000000
f+2 : 0.000005
f-2 : 0.000033
f+3 : 0.000031
f-3 : -0.000004
15 H s : 0.839317 s : 0.839317
pz : 0.017219 p : 0.046581
px : 0.012261
py : 0.017100
dz2 : 0.000751 d : 0.005005
dxz : 0.000668
dyz : 0.001220
dx2y2 : 0.001193
dxy : 0.001173
f0 : 0.000018 f : 0.000080
f+1 : -0.000000
f-1 : -0.000000
f+2 : 0.000004
f-2 : 0.000037
f+3 : 0.000026
f-3 : -0.000004
16 H s : 0.822577 s : 0.822577
pz : 0.015135 p : 0.045663
px : 0.018758
py : 0.011770
dz2 : 0.000604 d : 0.005013
dxz : 0.001315
dyz : 0.000077
dx2y2 : 0.001548
dxy : 0.001469
f0 : -0.000001 f : 0.000080
f+1 : 0.000033
f-1 : -0.000000
f+2 : -0.000001
f-2 : 0.000000
f+3 : 0.000056
f-3 : -0.000007
17 H s : 0.833471 s : 0.833471
pz : 0.016876 p : 0.046344
px : 0.012228
py : 0.017240
dz2 : 0.000724 d : 0.005002
dxz : 0.000603
dyz : 0.001198
dx2y2 : 0.001229
dxy : 0.001247
f0 : 0.000018 f : 0.000080
f+1 : -0.000001
f-1 : 0.000000
f+2 : 0.000004
f-2 : 0.000033
f+3 : 0.000030
f-3 : -0.000004
18 H s : 0.835871 s : 0.835871
pz : 0.016928 p : 0.046818
px : 0.013622
py : 0.016268
dz2 : 0.000764 d : 0.005133
dxz : 0.000673
dyz : 0.001211
dx2y2 : 0.001279
dxy : 0.001207
f0 : 0.000019 f : 0.000082
f+1 : -0.000000
f-1 : 0.000000
f+2 : 0.000004
f-2 : 0.000037
f+3 : 0.000026
f-3 : -0.000003
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 O : 0.579516
1 C : -0.616417
2 O : 0.246404
3 C : 0.093380
4 C : 0.111821
5 C : -0.093731
6 C : 0.109342
7 C : 0.086344
8 C : 0.090247
9 C : 0.084529
10 C : 0.105681
11 H : -0.320113
12 H : -0.072051
13 H : -0.061922
14 H : -0.068177
15 H : -0.069408
16 H : -0.070475
17 H : -0.069980
18 H : -0.064988
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 O s : 3.024065 s : 3.024065
pz : 1.455194 p : 4.195688
px : 1.313967
py : 1.426527
dz2 : 0.028049 d : 0.179702
dxz : 0.017309
dyz : 0.037942
dx2y2 : 0.059053
dxy : 0.037348
f0 : 0.001030 f : 0.019733
f+1 : 0.001704
f-1 : 0.002747
f+2 : 0.003342
f-2 : 0.002401
f+3 : 0.004602
f-3 : 0.003906
g0 : 0.000135 g : 0.001296
g+1 : 0.000111
g-1 : 0.000112
g+2 : 0.000185
g-2 : 0.000063
g+3 : 0.000137
g-3 : 0.000235
g+4 : 0.000237
g-4 : 0.000081
1 C s : 2.569039 s : 2.569039
pz : 0.755471 p : 2.614493
px : 0.986730
py : 0.872292
dz2 : 0.164987 d : 1.217761
dxz : 0.180624
dyz : 0.223666
dx2y2 : 0.362024
dxy : 0.286459
f0 : 0.014230 f : 0.199845
f+1 : 0.018330
f-1 : 0.018706
f+2 : 0.030210
f-2 : 0.030709
f+3 : 0.035704
f-3 : 0.051956
g0 : 0.002188 g : 0.015280
g+1 : 0.001040
g-1 : 0.001391
g+2 : 0.000689
g-2 : 0.001653
g+3 : 0.002161
g-3 : 0.002472
g+4 : 0.001596
g-4 : 0.002089
2 O s : 3.247984 s : 3.247984
pz : 1.349000 p : 4.339090
px : 1.531685
py : 1.458405
dz2 : 0.018466 d : 0.145890
dxz : 0.020513
dyz : 0.026400
dx2y2 : 0.039911
dxy : 0.040601
f0 : 0.001513 f : 0.018780
f+1 : 0.001587
f-1 : 0.001751
f+2 : 0.002062
f-2 : 0.003691
f+3 : 0.003686
f-3 : 0.004491
g0 : 0.000141 g : 0.001851
g+1 : 0.000112
g-1 : 0.000132
g+2 : 0.000012
g-2 : 0.000245
g+3 : 0.000314
g-3 : 0.000264
g+4 : 0.000279
g-4 : 0.000353
3 C s : 2.561901 s : 2.561901
pz : 0.854213 p : 2.788101
px : 0.976875
py : 0.957013
dz2 : 0.047501 d : 0.502107
dxz : 0.084397
dyz : 0.070553
dx2y2 : 0.170473
dxy : 0.129183
f0 : 0.005000 f : 0.051591
f+1 : 0.005912
f-1 : 0.001886
f+2 : 0.008259
f-2 : 0.006193
f+3 : 0.010646
f-3 : 0.013695
g0 : 0.000364 g : 0.002920
g+1 : 0.000335
g-1 : 0.000182
g+2 : 0.000136
g-2 : 0.000211
g+3 : 0.000471
g-3 : 0.000326
g+4 : 0.000380
g-4 : 0.000515
4 C s : 2.554063 s : 2.554063
pz : 0.797813 p : 2.724416
px : 0.990375
py : 0.936228
dz2 : 0.048373 d : 0.551961
dxz : 0.118028
dyz : 0.066088
dx2y2 : 0.162021
dxy : 0.157450
f0 : 0.005060 f : 0.054778
f+1 : 0.006442
f-1 : 0.002155
f+2 : 0.008336
f-2 : 0.006902
f+3 : 0.010601
f-3 : 0.015281
g0 : 0.000359 g : 0.002961
g+1 : 0.000398
g-1 : 0.000170
g+2 : 0.000114
g-2 : 0.000275
g+3 : 0.000503
g-3 : 0.000240
g+4 : 0.000349
g-4 : 0.000553
5 C s : 2.546804 s : 2.546804
pz : 0.844693 p : 2.771920
px : 0.975042
py : 0.952185
dz2 : 0.090343 d : 0.699678
dxz : 0.121522
dyz : 0.101365
dx2y2 : 0.200478
dxy : 0.185970
f0 : 0.005428 f : 0.071963
f+1 : 0.007369
f-1 : 0.005608
f+2 : 0.012342
f-2 : 0.008629
f+3 : 0.010839
f-3 : 0.021747
g0 : 0.000409 g : 0.003366
g+1 : 0.000363
g-1 : 0.000182
g+2 : 0.000147
g-2 : 0.000339
g+3 : 0.000486
g-3 : 0.000472
g+4 : 0.000483
g-4 : 0.000485
6 C s : 2.547051 s : 2.547051
pz : 0.819398 p : 2.744960
px : 1.001403
py : 0.924158
dz2 : 0.053492 d : 0.539661
dxz : 0.112499
dyz : 0.062392
dx2y2 : 0.138677
dxy : 0.172601
f0 : 0.005561 f : 0.056097
f+1 : 0.005125
f-1 : 0.003696
f+2 : 0.009930
f-2 : 0.006142
f+3 : 0.009584
f-3 : 0.016058
g0 : 0.000282 g : 0.002890
g+1 : 0.000402
g-1 : 0.000202
g+2 : 0.000159
g-2 : 0.000250
g+3 : 0.000519
g-3 : 0.000252
g+4 : 0.000352
g-4 : 0.000471
7 C s : 2.554122 s : 2.554122
pz : 0.826520 p : 2.756812
px : 0.998129
py : 0.932163
dz2 : 0.049060 d : 0.543980
dxz : 0.111652
dyz : 0.065357
dx2y2 : 0.143050
dxy : 0.174860
f0 : 0.005408 f : 0.055855
f+1 : 0.005222
f-1 : 0.003615
f+2 : 0.009752
f-2 : 0.005857
f+3 : 0.009333
f-3 : 0.016669
g0 : 0.000303 g : 0.002887
g+1 : 0.000391
g-1 : 0.000182
g+2 : 0.000173
g-2 : 0.000248
g+3 : 0.000522
g-3 : 0.000228
g+4 : 0.000366
g-4 : 0.000474
8 C s : 2.556311 s : 2.556311
pz : 0.825269 p : 2.750983
px : 0.981691
py : 0.944023
dz2 : 0.081172 d : 0.544007
dxz : 0.056331
dyz : 0.101079
dx2y2 : 0.185951
dxy : 0.119474
f0 : 0.003252 f : 0.055594
f+1 : 0.006735
f-1 : 0.005258
f+2 : 0.008040
f-2 : 0.008709
f+3 : 0.009816
f-3 : 0.013784
g0 : 0.000429 g : 0.002858
g+1 : 0.000210
g-1 : 0.000185
g+2 : 0.000166
g-2 : 0.000313
g+3 : 0.000369
g-3 : 0.000498
g+4 : 0.000494
g-4 : 0.000193
9 C s : 2.554390 s : 2.554390
pz : 0.829279 p : 2.760256
px : 0.997805
py : 0.933173
dz2 : 0.053206 d : 0.542158
dxz : 0.112156
dyz : 0.062600
dx2y2 : 0.141867
dxy : 0.172329
f0 : 0.005501 f : 0.055779
f+1 : 0.005007
f-1 : 0.003771
f+2 : 0.010107
f-2 : 0.005871
f+3 : 0.009437
f-3 : 0.016084
g0 : 0.000291 g : 0.002888
g+1 : 0.000395
g-1 : 0.000209
g+2 : 0.000167
g-2 : 0.000232
g+3 : 0.000520
g-3 : 0.000264
g+4 : 0.000349
g-4 : 0.000462
10 C s : 2.549114 s : 2.549114
pz : 0.817288 p : 2.741498
px : 1.002046
py : 0.922164
dz2 : 0.049504 d : 0.544697
dxz : 0.113781
dyz : 0.064747
dx2y2 : 0.141869
dxy : 0.174798
f0 : 0.005448 f : 0.056124
f+1 : 0.005364
f-1 : 0.003514
f+2 : 0.009499
f-2 : 0.006195
f+3 : 0.009471
f-3 : 0.016633
g0 : 0.000298 g : 0.002886
g+1 : 0.000398
g-1 : 0.000178
g+2 : 0.000162
g-2 : 0.000261
g+3 : 0.000512
g-3 : 0.000222
g+4 : 0.000379
g-4 : 0.000475
11 H s : 0.651789 s : 0.651789
pz : 0.119092 p : 0.468488
px : 0.234763
py : 0.114633
dz2 : 0.016336 d : 0.189280
dxz : 0.061734
dyz : 0.001491
dx2y2 : 0.048050
dxy : 0.061669
f0 : 0.001365 f : 0.010556
f+1 : 0.001294
f-1 : 0.000216
f+2 : 0.002260
f-2 : 0.000043
f+3 : 0.002164
f-3 : 0.003214
12 H s : 0.765782 s : 0.765782
pz : 0.077116 p : 0.239643
px : 0.062220
py : 0.100308
dz2 : 0.011713 d : 0.064904
dxz : 0.006737
dyz : 0.016210
dx2y2 : 0.014935
dxy : 0.015309
f0 : 0.000116 f : 0.001722
f+1 : 0.000054
f-1 : 0.000421
f+2 : 0.000291
f-2 : 0.000287
f+3 : 0.000246
f-3 : 0.000307
13 H s : 0.754769 s : 0.754769
pz : 0.071247 p : 0.240760
px : 0.072071
py : 0.097442
dz2 : 0.010427 d : 0.064704
dxz : 0.007404
dyz : 0.015312
dx2y2 : 0.016390
dxy : 0.015172
f0 : 0.000114 f : 0.001690
f+1 : 0.000075
f-1 : 0.000339
f+2 : 0.000287
f-2 : 0.000296
f+3 : 0.000235
f-3 : 0.000344
14 H s : 0.765404 s : 0.765404
pz : 0.070715 p : 0.237565
px : 0.074443
py : 0.092408
dz2 : 0.009489 d : 0.063504
dxz : 0.007897
dyz : 0.013787
dx2y2 : 0.017239
dxy : 0.015092
f0 : 0.000109 f : 0.001704
f+1 : 0.000127
f-1 : 0.000287
f+2 : 0.000237
f-2 : 0.000293
f+3 : 0.000267
f-3 : 0.000384
15 H s : 0.775040 s : 0.775040
pz : 0.073887 p : 0.229941
px : 0.065839
py : 0.090214
dz2 : 0.010110 d : 0.062739
dxz : 0.008407
dyz : 0.013513
dx2y2 : 0.016368
dxy : 0.014342
f0 : 0.000106 f : 0.001688
f+1 : 0.000134
f-1 : 0.000292
f+2 : 0.000259
f-2 : 0.000298
f+3 : 0.000249
f-3 : 0.000349
16 H s : 0.776092 s : 0.776092
pz : 0.059524 p : 0.230103
px : 0.117659
py : 0.052920
dz2 : 0.005605 d : 0.062594
dxz : 0.019209
dyz : 0.000208
dx2y2 : 0.016719
dxy : 0.020853
f0 : 0.000199 f : 0.001686
f+1 : 0.000209
f-1 : 0.000035
f+2 : 0.000337
f-2 : 0.000009
f+3 : 0.000354
f-3 : 0.000543
17 H s : 0.775326 s : 0.775326
pz : 0.071554 p : 0.230226
px : 0.066430
py : 0.092242
dz2 : 0.009427 d : 0.062740
dxz : 0.007780
dyz : 0.013575
dx2y2 : 0.016991
dxy : 0.014968
f0 : 0.000108 f : 0.001688
f+1 : 0.000127
f-1 : 0.000283
f+2 : 0.000230
f-2 : 0.000292
f+3 : 0.000268
f-3 : 0.000381
18 H s : 0.768311 s : 0.768311
pz : 0.073863 p : 0.231765
px : 0.067935
py : 0.089967
dz2 : 0.010113 d : 0.063216
dxz : 0.008467
dyz : 0.013567
dx2y2 : 0.016756
dxy : 0.014314
f0 : 0.000107 f : 0.001696
f+1 : 0.000136
f-1 : 0.000290
f+2 : 0.000262
f-2 : 0.000298
f+3 : 0.000250
f-3 : 0.000353
*****************************
* 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 O 8.3652 8.0000 -0.3652 2.1118 2.1118 0.0000
1 C 5.5046 6.0000 0.4954 4.1195 4.1195 -0.0000
2 O 8.4339 8.0000 -0.4339 2.0959 2.0959 -0.0000
3 C 6.2791 6.0000 -0.2791 3.8640 3.8640 -0.0000
4 C 5.9461 6.0000 0.0539 3.6928 3.6928 0.0000
5 C 6.0143 6.0000 -0.0143 3.6413 3.6413 0.0000
6 C 6.0703 6.0000 -0.0703 3.7960 3.7960 0.0000
7 C 6.1091 6.0000 -0.1091 3.8976 3.8976 0.0000
8 C 6.1106 6.0000 -0.1106 3.8676 3.8676 -0.0000
9 C 6.1391 6.0000 -0.1391 3.9208 3.9208 -0.0000
10 C 6.0800 6.0000 -0.0800 3.8501 3.8501 -0.0000
11 H 0.7124 1.0000 0.2876 0.9915 0.9915 0.0000
12 H 0.9046 1.0000 0.0954 1.0470 1.0470 -0.0000
13 H 0.9015 1.0000 0.0985 1.0275 1.0275 0.0000
14 H 0.8921 1.0000 0.1079 1.0202 1.0202 -0.0000
15 H 0.8910 1.0000 0.1090 1.0263 1.0263 0.0000
16 H 0.8733 1.0000 0.1267 1.0110 1.0110 -0.0000
17 H 0.8849 1.0000 0.1151 1.0164 1.0164 -0.0000
18 H 0.8879 1.0000 0.1121 1.0189 1.0189 0.0000
Mayer bond orders larger than 0.100000
B( 0-O , 1-C ) : 1.1218 B( 0-O , 11-H ) : 0.9086 B( 1-C , 2-O ) : 1.9028
B( 1-C , 3-C ) : 1.0668 B( 3-C , 4-C ) : 1.6020 B( 3-C , 12-H ) : 1.0405
B( 4-C , 5-C ) : 0.9908 B( 4-C , 13-H ) : 1.0302 B( 5-C , 6-C ) : 1.2348
B( 5-C , 10-C ) : 1.2758 B( 6-C , 7-C ) : 1.4056 B( 6-C , 14-H ) : 1.0206
B( 7-C , 8-C ) : 1.3449 B( 7-C , 15-H ) : 1.0206 B( 8-C , 9-C ) : 1.3688
B( 8-C , 16-H ) : 1.0107 B( 9-C , 10-C ) : 1.3992 B( 9-C , 17-H ) : 1.0143
B( 10-C , 18-H ) : 1.0226
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 1 min 16 sec
Total time .... 76.017 sec
Sum of individual times .... 72.554 sec ( 95.4%)
SCF preparation .... 0.568 sec ( 0.7%)
Fock matrix formation .... 65.772 sec ( 86.5%)
Startup .... 0.161 sec ( 0.2% of F)
Split-RI-J .... 43.930 sec ( 66.8% of F)
XC integration .... 24.343 sec ( 37.0% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 1.930 sec ( 7.9% of XC)
Density eval. .... 8.188 sec ( 33.6% of XC)
XC-Functional eval. .... 0.164 sec ( 0.7% of XC)
XC-Potential eval. .... 12.897 sec ( 53.0% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.619 sec ( 0.8%)
Total Energy calculation .... 0.251 sec ( 0.3%)
Population analysis .... 0.210 sec ( 0.3%)
Orbital Transformation .... 0.549 sec ( 0.7%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 2.713 sec ( 3.6%)
SOSCF solution .... 1.871 sec ( 2.5%)
Finished LeanSCF after 76.1 sec
Maximum memory used throughout the entire LEANSCF-calculation: 114.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY INTEGRAL CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 19
Number of basis functions ... 1056
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 ( 19 nuclei)
Tau option for meta-GGA DFT with GIAOs ... Dobson
Choice of electric origin ... Center of mass
Position of electric origin ... ( 0.9162, -0.1790, -0.0549)
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 ( 24.1 sec)
DFT XC-terms ... done ( 32.4 sec)
Extracting occupied and virtual blocks ...
Operator 0 NO= 39 NV=1017
Transforming and RHS contribution ... done
Adding eps_i * S(B)_ai terms ... done
Projecting overlap derivatives ... done ( 0.3 sec)
Recalculating density on grid ... done ( 0.7 sec)
Calculating the xc-kernel ... done ( 0.0 sec)
Building VXC[dS/dB_ij] ... done ( 5.9 sec)
Transforming to MO basis ... done
Summing VXC[dS/dB_ij] into RHS contribs.... done
GIAO Right hand sides done ( 64.3 sec)
Property integrals calculated in 64.4 sec
Maximum memory used throughout the entire PROPINT-calculation: 254.5 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -498.529986093024
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF RESPONSE CALCULATION
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 19
Number of basis functions ... 1056
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 ... 0.916160 -0.178968 -0.054855
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Nuclear geometric perturbations ... NO ( 57 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 ... 1056
Dimension of the CPSCF-problem ... 39663
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 = 1.4997e-01 ( 1.6 sec 0/ 3 done)
ITERATION 1: ||err||_max = 2.0470e-03 ( 1.6 sec 0/ 3 done)
ITERATION 2: ||err||_max = 2.5897e-05 ( 1.6 sec 3/ 3 done)
CP-SCF equations solved in 4.9 sec
Response densities calculated in 0.2 sec
Maximum memory used throughout the entire SCFRESP-calculation: 145.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 19
Number of basis functions ... 1056
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 ... 0.916160 -0.178968 -0.054855
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 ( 19 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 : -498.5299860930242630 Eh
Basis : AO
X Y Z
Electronic contribution: 5.822786112 -0.914609381 -0.217039905
Nuclear contribution : -6.931150420 1.558390694 0.535686711
-----------------------------------------
Total Dipole Moment : -1.108364307 0.643781313 0.318646805
-----------------------------------------
Magnitude (a.u.) : 1.320780679
Magnitude (Debye) : 3.357157690
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.120794 0.015722 0.013911
Rotational constants in MHz : 3621.312703 471.324548 417.045395
Dipole components along the rotational axes:
x,y,z [a.u.] : -1.196546 0.559229 0.001732
x,y,z [Debye]: -3.041378 1.421447 0.004403
Dipole moment calculation done in 0.0 sec
GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 3.1 sec)
-------------------
CHEMICAL SHIELDINGS (ppm)
-------------------
Method : SCF
Type of density : Electron Density
Type of derivative : Magnetic Field (with GIAOs) (Direction=X)
Multiplicity : 1
Irrep : 0
Basis : AO
--------------
Nucleus 0O :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
403.804 8.969 8.102
5.022 384.992 19.023
5.760 19.252 364.951
Paramagnetic contribution to the shielding tensor (ppm):
-390.583 34.527 10.616
126.729 -203.133 13.512
64.950 8.411 -205.605
Total shielding tensor (ppm):
13.221 43.496 18.719
131.750 181.859 32.535
70.710 27.663 159.346
Diagonalized sT*s matrix:
sDSO 392.342 353.260 408.146 iso= 384.582
sPSO -407.933 -214.159 -177.230 iso= -266.441
--------------- --------------- ---------------
Total -15.591 139.101 230.916 iso= 118.142
Orientation:
X 0.8105026 0.0480034 0.5837647
Y -0.5231957 0.5074209 0.6846827
Z -0.2633473 -0.8603602 0.4363811
--------------
Nucleus 1C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
259.046 -3.886 -0.047
-5.225 248.533 17.474
-0.849 17.524 228.778
Paramagnetic contribution to the shielding tensor (ppm):
-278.180 -35.698 -28.185
-61.707 -246.483 -60.432
-43.527 -58.937 -187.193
Total shielding tensor (ppm):
-19.134 -39.584 -28.232
-66.931 2.051 -42.958
-44.376 -41.413 41.585
Diagonalized sT*s matrix:
sDSO 262.302 218.471 255.585 iso= 245.452
sPSO -232.066 -149.967 -329.823 iso= -237.285
--------------- --------------- ---------------
Total 30.236 68.504 -74.238 iso= 8.167
Orientation:
X -0.4729327 -0.0482018 -0.8797791
Y 0.7700813 -0.5078085 -0.3861416
Z 0.4281466 0.8601204 -0.2772785
--------------
Nucleus 2O :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
408.448 -11.226 -4.331
-8.266 397.672 17.646
-2.589 17.480 377.225
Paramagnetic contribution to the shielding tensor (ppm):
-650.679 51.361 1.536
59.844 -571.256 -256.830
6.473 -257.204 -282.277
Total shielding tensor (ppm):
-242.230 40.135 -2.795
51.578 -173.585 -239.184
3.884 -239.724 94.948
Diagonalized sT*s matrix:
sDSO 400.639 367.037 415.668 iso= 394.448
sPSO -626.055 -130.744 -747.413 iso= -501.404
--------------- --------------- ---------------
Total -225.416 236.293 -331.745 iso= -106.956
Orientation:
X 0.9058437 0.0484025 -0.4208377
Y 0.3402504 0.5086565 0.7908844
Z 0.2523426 -0.8596079 0.4442943
--------------
Nucleus 3C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
272.137 -6.490 -2.283
-2.305 253.145 5.145
0.123 4.876 247.128
Paramagnetic contribution to the shielding tensor (ppm):
-261.120 -37.728 -30.705
-31.190 -192.484 -51.114
-26.547 -51.493 -140.600
Total shielding tensor (ppm):
11.016 -44.219 -32.988
-33.495 60.661 -45.969
-26.424 -46.617 106.528
Diagonalized sT*s matrix:
sDSO 264.180 263.994 244.235 iso= 257.470
sPSO -290.551 -194.897 -108.756 iso= -198.068
--------------- --------------- ---------------
Total -26.371 69.097 135.479 iso= 59.402
Orientation:
X 0.8595518 -0.5089702 -0.0460440
Y 0.4185988 0.7528782 -0.5078872
Z 0.2931650 0.4172814 0.8601921
--------------
Nucleus 4C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
269.294 -6.754 -2.155
-5.079 249.099 7.313
-1.186 7.314 240.487
Paramagnetic contribution to the shielding tensor (ppm):
-300.525 -43.067 -36.086
-27.629 -223.933 -71.516
-27.002 -72.598 -149.471
Total shielding tensor (ppm):
-31.231 -49.821 -38.240
-32.708 25.166 -64.204
-28.188 -65.285 91.016
Diagonalized sT*s matrix:
sDSO 269.050 253.595 236.235 iso= 252.960
sPSO -243.274 -325.463 -105.192 iso= -224.643
--------------- --------------- ---------------
Total 25.776 -71.867 131.043 iso= 28.317
Orientation:
X 0.7875771 0.6143747 -0.0476030
Y -0.5484724 0.6636867 -0.5086235
Z -0.2808919 0.4266892 0.8596721
--------------
Nucleus 5C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
265.710 0.100 1.640
-1.975 251.011 8.074
0.396 8.182 241.733
Paramagnetic contribution to the shielding tensor (ppm):
-316.089 6.078 -10.059
8.248 -208.050 -80.875
-8.854 -80.884 -116.542
Total shielding tensor (ppm):
-50.379 6.178 -8.419
6.273 42.961 -72.801
-8.458 -72.702 125.192
Diagonalized sT*s matrix:
sDSO 255.723 265.782 236.950 iso= 252.818
sPSO -255.187 -316.683 -68.811 iso= -213.560
--------------- --------------- ---------------
Total 0.535 -50.901 168.139 iso= 39.258
Orientation:
X 0.0212305 0.9986212 -0.0480104
Y 0.8629993 -0.0425495 -0.5034101
Z 0.5047588 0.0307453 0.8627127
--------------
Nucleus 6C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
269.332 3.789 3.652
0.645 253.467 6.037
1.797 6.157 246.814
Paramagnetic contribution to the shielding tensor (ppm):
-253.777 32.022 8.690
32.919 -239.428 -95.618
9.597 -95.476 -127.667
Total shielding tensor (ppm):
15.555 35.811 12.341
33.564 14.039 -89.581
11.394 -89.319 119.147
Diagonalized sT*s matrix:
sDSO 269.814 256.662 243.138 iso= 256.538
sPSO -236.545 -311.850 -72.476 iso= -206.957
--------------- --------------- ---------------
Total 33.268 -55.188 170.661 iso= 49.581
Orientation:
X 0.9138576 -0.4034528 -0.0457171
Y 0.3279192 0.7997488 -0.5028627
Z 0.2394436 0.4445534 0.8631565
--------------
Nucleus 7C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
267.701 -4.833 -0.959
-4.885 255.989 12.645
-0.932 12.635 241.164
Paramagnetic contribution to the shielding tensor (ppm):
-255.078 -26.969 -26.099
-26.821 -241.743 -103.461
-26.005 -103.439 -128.907
Total shielding tensor (ppm):
12.624 -31.801 -27.057
-31.707 14.247 -90.816
-26.938 -90.804 112.257
Diagonalized sT*s matrix:
sDSO 270.671 260.337 233.847 iso= 254.951
sPSO -235.822 -322.827 -67.079 iso= -208.576
--------------- --------------- ---------------
Total 34.849 -62.490 166.768 iso= 46.376
Orientation:
X 0.8766712 0.4787768 -0.0471216
Y -0.4347842 0.7465522 -0.5036095
Z -0.2059378 0.4619877 0.8626454
--------------
Nucleus 8C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
259.792 -1.288 0.881
-0.924 259.876 17.324
1.035 17.182 240.196
Paramagnetic contribution to the shielding tensor (ppm):
-323.704 6.961 -10.258
7.121 -195.565 -76.407
-10.212 -76.277 -109.139
Total shielding tensor (ppm):
-63.912 5.673 -9.377
6.197 64.311 -59.083
-9.177 -59.095 131.057
Diagonalized sT*s matrix:
sDSO 269.900 259.853 230.110 iso= 253.288
sPSO -240.083 -324.288 -64.038 iso= -209.469
--------------- --------------- ---------------
Total 29.818 -64.435 166.072 iso= 43.818
Orientation:
X -0.0032288 0.9988304 -0.0482442
Y 0.8636617 -0.0215330 -0.5036117
Z 0.5040615 0.0432927 0.8625820
--------------
Nucleus 9C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
266.783 2.464 3.333
3.861 255.835 13.900
4.125 13.747 240.648
Paramagnetic contribution to the shielding tensor (ppm):
-256.162 38.219 11.856
36.635 -243.551 -101.233
10.911 -101.092 -125.205
Total shielding tensor (ppm):
10.621 40.683 15.189
40.497 12.284 -87.333
15.036 -87.344 115.442
Diagonalized sT*s matrix:
sDSO 270.150 260.723 232.394 iso= 254.422
sPSO -234.840 -323.316 -66.763 iso= -208.306
--------------- --------------- ---------------
Total 35.310 -62.593 165.630 iso= 46.116
Orientation:
X 0.8638506 -0.5014604 -0.0479542
Y 0.4125411 0.7588617 -0.5039233
Z 0.2890882 0.4155314 0.8624162
--------------
Nucleus 10C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
268.194 -5.018 -1.489
-1.701 254.422 7.100
0.439 6.894 246.128
Paramagnetic contribution to the shielding tensor (ppm):
-253.819 -21.403 -21.478
-27.029 -244.819 -91.161
-24.674 -90.907 -145.694
Total shielding tensor (ppm):
14.376 -26.422 -22.966
-28.730 9.602 -84.061
-24.234 -84.014 100.434
Diagonalized sT*s matrix:
sDSO 268.612 258.047 242.084 iso= 256.248
sPSO -237.070 -316.011 -91.250 iso= -214.777
--------------- --------------- ---------------
Total 31.542 -57.964 150.834 iso= 41.471
Orientation:
X 0.8721832 0.4868993 -0.0471754
Y -0.4415794 0.7421496 -0.5042039
Z -0.2104853 0.4605898 0.8622952
--------------
Nucleus 11H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
44.211 1.540 2.937
2.076 20.040 7.445
3.243 7.411 12.204
Paramagnetic contribution to the shielding tensor (ppm):
-13.339 -0.672 -1.971
1.913 2.334 -7.406
-0.440 -7.543 10.549
Total shielding tensor (ppm):
30.873 0.868 0.966
3.989 22.374 0.039
2.803 -0.132 22.754
Diagonalized sT*s matrix:
sDSO 24.358 7.643 44.455 iso= 25.485
sPSO -2.901 15.035 -12.589 iso= -0.152
--------------- --------------- ---------------
Total 21.457 22.678 31.865 iso= 25.334
Orientation:
X -0.2747720 -0.0470937 0.9603554
Y 0.8341149 -0.5085052 0.2137167
Z 0.4782811 0.8597701 0.1790045
--------------
Nucleus 12H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
33.831 2.161 1.209
2.376 37.217 1.573
1.338 1.554 35.828
Paramagnetic contribution to the shielding tensor (ppm):
-5.550 -4.819 -2.398
-3.938 -13.548 -0.308
-1.914 -0.320 -13.783
Total shielding tensor (ppm):
28.282 -2.658 -1.189
-1.562 23.669 1.265
-0.576 1.234 22.045
Diagonalized sT*s matrix:
sDSO 34.821 39.437 32.618 iso= 35.625
sPSO -13.464 -16.124 -3.292 iso= -10.960
--------------- --------------- ---------------
Total 21.356 23.313 29.327 iso= 24.665
Orientation:
X -0.0445635 0.4246677 -0.9042519
Y -0.5055605 0.7711029 0.3870515
Z 0.8616395 0.4744024 0.1803322
--------------
Nucleus 13H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
34.441 2.337 1.588
2.185 35.200 2.718
1.501 2.729 32.520
Paramagnetic contribution to the shielding tensor (ppm):
-7.161 -6.010 -3.375
-4.527 -13.070 -1.909
-2.489 -1.997 -11.632
Total shielding tensor (ppm):
27.281 -3.673 -1.787
-2.342 22.130 0.810
-0.988 0.733 20.888
Diagonalized sT*s matrix:
sDSO 30.824 38.614 32.723 iso= 34.054
sPSO -10.307 -17.805 -3.750 iso= -10.621
--------------- --------------- ---------------
Total 20.517 20.809 28.973 iso= 23.433
Orientation:
X 0.0378443 0.4675932 -0.8831333
Y 0.4885241 0.7623002 0.4245500
Z -0.8717293 0.4474987 0.1995818
--------------
Nucleus 14H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
33.969 -4.035 -2.431
-4.711 37.512 1.087
-2.811 1.105 35.605
Paramagnetic contribution to the shielding tensor (ppm):
-6.310 5.859 3.963
5.842 -15.722 0.536
3.931 0.542 -15.459
Total shielding tensor (ppm):
27.659 1.824 1.533
1.131 21.790 1.623
1.120 1.647 20.146
Diagonalized sT*s matrix:
sDSO 35.138 40.771 31.177 iso= 35.695
sPSO -16.017 -18.655 -2.818 iso= -12.497
--------------- --------------- ---------------
Total 19.121 22.115 28.359 iso= 23.198
Orientation:
X -0.0471556 -0.3374457 -0.9401631
Y -0.5028414 0.8212744 -0.2695529
Z 0.8630914 0.4600421 -0.2084094
--------------
Nucleus 15H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
31.327 5.781 4.074
5.777 33.609 9.053
4.066 9.050 24.131
Paramagnetic contribution to the shielding tensor (ppm):
-4.824 -7.102 -4.515
-7.125 -10.246 -7.458
-4.506 -7.455 -2.721
Total shielding tensor (ppm):
26.502 -1.321 -0.441
-1.347 23.362 1.594
-0.439 1.596 21.410
Diagonalized sT*s matrix:
sDSO 18.630 43.117 27.319 iso= 29.689
sPSO 1.873 -19.513 -0.153 iso= -5.931
--------------- --------------- ---------------
Total 20.503 23.605 27.167 iso= 23.758
Orientation:
X -0.0485724 0.4264929 -0.9031858
Y -0.5038049 0.7703340 0.3908531
Z 0.8624508 0.4740141 0.1774522
--------------
Nucleus 16H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
43.283 -0.763 1.369
-0.721 22.421 7.028
1.391 7.020 14.478
Paramagnetic contribution to the shielding tensor (ppm):
-19.726 0.682 -1.262
0.646 2.930 -4.372
-1.290 -4.365 7.876
Total shielding tensor (ppm):
23.557 -0.081 0.107
-0.075 25.351 2.656
0.101 2.655 22.354
Diagonalized sT*s matrix:
sDSO 10.306 43.357 26.519 iso= 26.727
sPSO 10.491 -19.794 0.383 iso= -2.973
--------------- --------------- ---------------
Total 20.797 23.563 26.902 iso= 23.754
Orientation:
X -0.0468139 -0.9988933 0.0045326
Y -0.5038258 0.0196936 -0.8635807
Z 0.8625358 -0.0427112 -0.5041902
--------------
Nucleus 17H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
31.151 -6.751 -3.078
-6.569 33.389 10.155
-2.949 10.135 21.135
Paramagnetic contribution to the shielding tensor (ppm):
-4.844 7.824 4.018
7.623 -10.035 -8.515
3.866 -8.493 0.512
Total shielding tensor (ppm):
26.306 1.073 0.940
1.054 23.353 1.640
0.917 1.642 21.647
Diagonalized sT*s matrix:
sDSO 15.379 43.377 26.919 iso= 28.558
sPSO 5.260 -19.745 0.117 iso= -4.789
--------------- --------------- ---------------
Total 20.639 23.632 27.036 iso= 23.769
Orientation:
X -0.0469757 -0.4586914 -0.8873531
Y -0.5033956 0.7781529 -0.3755942
Z 0.8627782 0.4290458 -0.2674575
--------------
Nucleus 18H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
32.086 4.090 2.528
5.178 36.280 4.147
3.162 4.079 32.195
Paramagnetic contribution to the shielding tensor (ppm):
-5.046 -6.410 -3.531
-7.017 -13.205 -2.836
-3.895 -2.781 -10.823
Total shielding tensor (ppm):
27.039 -2.320 -1.003
-1.839 23.075 1.312
-0.732 1.297 21.373
Diagonalized sT*s matrix:
sDSO 29.646 41.841 29.073 iso= 33.520
sPSO -8.991 -19.197 -0.887 iso= -9.691
--------------- --------------- ---------------
Total 20.655 22.645 28.186 iso= 23.829
Orientation:
X -0.0476088 0.4564708 -0.8884637
Y -0.5052848 0.7562677 0.4156277
Z 0.8616384 0.4687148 0.1946427
--------------------------------
CHEMICAL SHIELDING SUMMARY (ppm)
--------------------------------
Nucleus Element Isotropic Anisotropy
------- ------- ------------ ------------
0 O 118.142 169.161
1 C 8.167 -123.609
2 O -106.956 -337.184
3 C 59.402 114.116
4 C 28.317 154.089
5 C 39.258 193.322
6 C 49.581 181.621
7 C 46.376 180.589
8 C 43.818 183.381
9 C 46.116 179.272
10 C 41.471 164.045
11 H 25.334 9.798
12 H 24.665 6.992
13 H 23.433 8.310
14 H 23.198 7.741
15 H 23.758 5.113
16 H 23.754 4.722
17 H 23.769 4.900
18 H 23.829 6.536
NMR shielding tensor and spin rotation calculation done in 3.2 sec
Maximum memory used throughout the entire PROP-calculation: 109.9 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 ... 157.118 sec (= 2.619 min)
Startup calculation ... 3.908 sec (= 0.065 min) 2.5 %
SCF iterations ... 77.825 sec (= 1.297 min) 49.5 %
Property integrals ... 65.210 sec (= 1.087 min) 41.5 %
SCF Response ... 6.152 sec (= 0.103 min) 3.9 %
Property calculations ... 4.023 sec (= 0.067 min) 2.6 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 2 minutes 37 seconds 821 msec
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