kilian/nmrproject
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity
nmrproject/Vanilla/p-Coumaricacid/orca_sscc.out

2993 lines
125 KiB
Plaintext
Raw Permalink Blame History

*****************
* O R C A *
*****************
#,
###
####
#####
######
########,
,,################,,,,,
,,#################################,,
,,##########################################,,
,#########################################, ''#####,
,#############################################,, '####,
,##################################################,,,,####,
,###########'''' ''''###############################
,#####'' ,,,,##########,,,, '''####''' '####
,##' ,,,,###########################,,, '##
' ,,###'''' '''############,,,
,,##'' '''############,,,, ,,,,,,###''
,#'' '''#######################'''
' ''''####''''
,#######, #######, ,#######, ##
,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
## ## ####### ## ,######, #####, #
'#, ,#' ## ## '#, ,#' ,# #, #, # #
'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# 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 12:08:03 2026
* Host name: algochem-pc1
* Process ID: 28797
* Working dir.: /home/kilian/NMRProject/Vanilla/p-Coumaricacid
***********************************
***************************************
The coordinates will be read from file: orca_opt.xyz
***************************************
================================================================================
----- Orbital basis set information -----
Your calculation utilizes the basis: pcJ-3
F. Jensen, Theor. Chem. Acc. 126, 371 (2010).
----- 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!
================================================================================
================================================================================
INPUT FILE
================================================================================
NAME = orca_sscc.inp
| 1> ! PBE pcJ-3 autoaux tightscf
| 2>
| 3> *xyzfile 0 1 orca_opt.xyz
| 4>
| 5> %PAL NPROCS 10 END
| 6>
| 7> %eprnmr
| 8> Nuclei = all H {ssall}
| 9> end
| 10>
| 11> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O -4.029043 -0.730186 -0.616464
C -3.718406 0.366143 0.138622
O -4.582360 1.092368 0.609104
C -2.271726 0.570798 0.318475
C -1.316835 -0.244249 -0.205724
C 0.129340 -0.114854 -0.075006
C 0.967308 -1.071494 -0.696265
C 2.359603 -0.996461 -0.603228
C 2.960124 0.051564 0.123306
O 4.303683 0.183832 0.253670
C 2.142143 1.018152 0.751586
C 0.756603 0.931424 0.651039
H -5.009091 -0.737467 -0.647627
H -2.026800 1.455084 0.925423
H -1.667274 -1.105349 -0.799644
H 0.507896 -1.894202 -1.266241
H 2.990745 -1.754257 -1.096281
H 4.738834 -0.545140 -0.227237
H 2.625491 1.829652 1.314393
H 0.139767 1.694641 1.148098
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -7.613788 -1.379852 -1.164948
1 C 6.0000 0 12.011 -7.026769 0.691910 0.261958
2 O 8.0000 0 15.999 -8.659405 2.064276 1.151040
3 C 6.0000 0 12.011 -4.292940 1.078652 0.601831
4 C 6.0000 0 12.011 -2.488458 -0.461564 -0.388762
5 C 6.0000 0 12.011 0.244417 -0.217043 -0.141741
6 C 6.0000 0 12.011 1.827947 -2.024830 -1.315750
7 C 6.0000 0 12.011 4.459003 -1.883038 -1.139936
8 C 6.0000 0 12.011 5.593824 0.097442 0.233015
9 O 8.0000 0 15.999 8.132782 0.347392 0.479367
10 C 6.0000 0 12.011 4.048064 1.924028 1.420292
11 C 6.0000 0 12.011 1.429772 1.760136 1.230285
12 H 1.0000 0 1.008 -9.465810 -1.393611 -1.223838
13 H 1.0000 0 1.008 -3.830097 2.749710 1.748796
14 H 1.0000 0 1.008 -3.150691 -2.088807 -1.511108
15 H 1.0000 0 1.008 0.959784 -3.579523 -2.392849
16 H 1.0000 0 1.008 5.651689 -3.315065 -2.071671
17 H 1.0000 0 1.008 8.955098 -1.030165 -0.429416
18 H 1.0000 0 1.008 4.961459 3.457541 2.483843
19 H 1.0000 0 1.008 0.264121 3.202407 2.169591
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.366962870529 0.00000000 0.00000000
O 2 1 0 1.222772496037 121.89125012 0.00000000
C 2 1 3 1.472112017828 113.72231210 179.98787994
C 4 2 1 1.360478969220 124.01382398 359.83455661
C 5 4 2 1.457824540942 127.48447407 180.07400522
C 6 5 4 1.415384472045 119.20678408 179.90740281
C 7 6 5 1.397415901399 121.62508215 180.02637128
C 8 7 6 1.409550823923 119.91502557 0.00000000
O 9 8 7 1.356333433489 122.96131365 179.99466014
C 9 8 7 1.413549092358 119.40494291 0.00000000
C 11 9 8 1.391888119352 120.08721029 0.00000000
H 1 2 3 0.980570358431 104.51510521 359.94996128
H 4 2 1 1.100152875730 113.44874666 179.90909575
H 5 4 2 1.103196115440 116.87817919 0.05926792
H 7 6 5 1.101263129131 119.02049433 0.00000000
H 8 7 6 1.102586170142 120.24153764 179.99674340
H 10 9 8 0.975719279421 108.75663909 0.08054266
H 11 9 8 1.099504096560 118.54260640 180.01559766
H 12 11 9 1.100024767660 118.83683076 179.99554880
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.583185460539 0.00000000 0.00000000
O 2 1 0 2.310705141602 121.89125012 0.00000000
C 2 1 3 2.781888552149 113.72231210 179.98787994
C 4 2 1 2.570932662786 124.01382398 359.83455661
C 5 4 2 2.754889133691 127.48447407 180.07400522
C 6 5 4 2.674689026369 119.20678408 179.90740281
C 7 6 5 2.640733348831 121.62508215 180.02637128
C 8 7 6 2.663665029058 119.91502557 0.00000000
O 9 8 7 2.563098735576 122.96131365 179.99466014
C 9 8 7 2.671220661409 119.40494291 0.00000000
C 11 9 8 2.630287354634 120.08721029 0.00000000
H 1 2 3 1.853009432476 104.51510521 359.94996128
H 4 2 1 2.078987640575 113.44874666 179.90909575
H 5 4 2 2.084738530187 116.87817919 0.05926792
H 7 6 5 2.081085715443 119.02049433 0.00000000
H 8 7 6 2.083585900618 120.24153764 179.99674340
H 10 9 8 1.843842221693 108.75663909 0.08054266
H 11 9 8 2.077761625624 118.54260640 180.01559766
H 12 11 9 2.078745551408 118.83683076 179.99554880
---------------------
BASIS SET INFORMATION
---------------------
There are 3 groups of distinct atoms
Group 1 Type O : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1}
Group 2 Type C : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1}
Group 3 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1}
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 9O basis set group => 1
Atom 10C basis set group => 2
Atom 11C basis set group => 2
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
Atom 19H basis set group => 3
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 3 groups of distinct atoms
Group 1 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
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 9O basis set group => 1
Atom 10C basis set group => 2
Atom 11C basis set group => 2
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
Atom 19H basis set group => 3
---------------------------------
AUXILIARY/C BASIS SET INFORMATION
---------------------------------
There are 3 groups of distinct atoms
Group 1 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
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 9O basis set group => 1
Atom 10C basis set group => 2
Atom 11C basis set group => 2
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
Atom 19H basis set group => 3
----------------------------------
AUXILIARY/JK BASIS SET INFORMATION
----------------------------------
There are 3 groups of distinct atoms
Group 1 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
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 9O basis set group => 1
Atom 10C basis set group => 2
Atom 11C basis set group => 2
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
Atom 19H basis set group => 3
---------------------------------
AUXILIARY/X BASIS SET INFORMATION
---------------------------------
There are 3 groups of distinct atoms
Group 1 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 3 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
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 9O basis set group => 1
Atom 10C basis set group => 2
Atom 11C basis set group => 2
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
Atom 19H 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 ... 20
Number of basis functions ... 1364
Number of shells ... 420
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 ... 7004
# of shells in Aux-J ... 1572
Maximum angular momentum in Aux-J ... 5
Auxiliary J/K fitting basis ... AVAILABLE
# of basis functions in Aux-JK ... 7004
# of shells in Aux-JK ... 1572
Maximum angular momentum in Aux-JK ... 5
Auxiliary Correlation fitting basis ... AVAILABLE
# of basis functions in Aux-C ... 7004
# of shells in Aux-C ... 1572
Maximum angular momentum in Aux-C ... 5
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 420
=> 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 ... 88410
Shell pairs after pre-screening ... 53660
Total number of primitive shell pairs ... 168826
Primitive shell pairs kept ... 80026
la=0 lb=0: 7395 shell pairs
la=1 lb=0: 12363 shell pairs
la=1 lb=1: 5266 shell pairs
la=2 lb=0: 7540 shell pairs
la=2 lb=1: 6450 shell pairs
la=2 lb=2: 2001 shell pairs
la=3 lb=0: 3806 shell pairs
la=3 lb=1: 3283 shell pairs
la=3 lb=2: 1967 shell pairs
la=3 lb=3: 523 shell pairs
la=4 lb=0: 1150 shell pairs
la=4 lb=1: 959 shell pairs
la=4 lb=2: 603 shell pairs
la=4 lb=3: 303 shell pairs
la=4 lb=4: 51 shell pairs
Checking whether 4 symmetric matrices of dimension 1364 fit in memory
:Max Core in MB = 4096.00
MB in use = 73.60
MB left = 4022.40
MB needed = 28.41
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.4 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 2.4 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 2.4 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 613.317773758867 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 3.506e-06
Time for diagonalization ... 0.222 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.139 sec
Total time needed ... 0.374 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 ... 102879
Total number of batches ... 1619
Average number of points per batch ... 63
Average number of grid points per atom ... 5144
Grids setup in 0.7 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 9.7 seconds
Maximum memory used throughout the entire STARTUP-calculation: 166.4 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 .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 7004
General Settings:
Integral files IntName .... orca_sscc
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 86
Basis Dimension Dim .... 1364
Nuclear Repulsion ENuc .... 613.3177737589 Eh
Convergence Acceleration:
AO-DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
MO-DIIS CNVKDIIS .... off
Trust-Rad. Augm. Hess. CNVTRAH .... auto
Auto Start mean grad. ratio tolernc. .... 1.125000
Auto Start start iteration .... 50
Auto Start num. interpolation iter. .... 10
Max. Number of Micro iterations .... 24
Max. Number of Macro iterations .... Maxiter - #DIIS iter
Number of Davidson start vectors .... 2
Converg. threshold (grad. norm) .... 1.000e-05
Grad. Scal. Fac. for Micro threshold .... 0.100
Minimum threshold for Micro iter. .... 1.000e-02
NR start threshold (gradient norm) .... 1.000e-04
Initial trust radius .... 0.400
Minimum AH scaling param. (alpha) .... 1.000
Maximum AH scaling param. (alpha) .... 1000.000
Quad. conv. algorithm .... NR
White noise on init. David. guess .... on
Maximum white noise .... 0.010
Pseudo random numbers .... off
Inactive MOs .... canonical
Orbital update algorithm .... Taylor
Preconditioner .... Diag
Full preconditioner red. dimension .... 250
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Hessian update SOSCFHessUp .... L-BFGS
Autom. constraints SOSCFAutoConstrain .... off
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... SHARK and LIBINT hybrid scheme
Reset frequency DirectResetFreq .... 20
Integral Threshold Thresh .... 2.500e-11 Eh
Primitive CutOff TCut .... 2.500e-12 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-08 Eh
1-El. energy change .... 1.000e-05 Eh
Orbital Gradient TolG .... 1.000e-05
Orbital Rotation angle TolX .... 1.000e-05
DIIS Error TolErr .... 5.000e-07
------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities ... done
Calculating cut-offs ... done
Initializing the effective Hamiltonian ... done
Setting up the integral package (SHARK) ... done
Starting the Coulomb interaction ... done ( 0.4 sec)
Making the grid ... done ( 0.2 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.4 sec)
promolecular density results
# of electrons = 85.995570458
EX = -72.797885794
EC = -2.868842950
EX+EC = -75.666728744
Transforming the Hamiltonian ... done ( 0.1 sec)
Diagonalizing the Hamiltonian ... done ( 0.2 sec)
Back transforming the eigenvectors ... done ( 0.1 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 1.4 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
Finished Guess after 2.3 sec
Maximum memory used throughout the entire GUESS-calculation: 136.0 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 -572.7467863953855840 0.00e+00 8.64e-04 4.95e-02 2.85e-01 0.700 8.0
2 -572.8994426841824179 -1.53e-01 5.74e-04 1.91e-02 8.45e-02 0.700 8.4
***Turning on AO-DIIS***
3 -572.9468000470347988 -4.74e-02 2.72e-04 6.75e-03 2.30e-02 0.700 7.0
4 -572.9779893959072297 -3.12e-02 4.83e-04 1.48e-02 1.43e-02 0.000 7.4
5 -573.0496775275274786 -7.17e-02 1.36e-04 3.42e-03 7.27e-03 0.000 6.9
6 -573.0504484975948571 -7.71e-04 7.14e-05 1.97e-03 4.43e-03 0.000 7.4
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
7 -573.0505223162964512 -7.38e-05 3.64e-05 1.01e-03 2.06e-03 8.1
*** Restarting incremental Fock matrix formation ***
8 -573.0505343888429479 -1.21e-05 3.22e-05 7.89e-04 1.37e-04 6.8
9 -573.0505304881913844 3.90e-06 8.78e-06 2.10e-04 3.73e-04 6.1
10 -573.0505361615595348 -5.67e-06 1.00e-05 2.82e-04 1.34e-04 3.5
11 -573.0505347959802975 1.37e-06 3.73e-06 9.53e-05 1.70e-04 3.5
12 -573.0505366072098923 -1.81e-06 3.17e-06 8.59e-05 4.69e-05 3.5
13 -573.0505365399084212 6.73e-08 1.62e-06 6.71e-05 1.17e-04 3.4
14 -573.0505365860955180 -4.62e-08 1.44e-06 5.12e-05 1.34e-05 3.3
15 -573.0505364389990746 1.47e-07 7.94e-07 2.19e-05 3.10e-05 3.3
16 -573.0505366210896909 -1.82e-07 1.71e-06 5.96e-05 3.78e-06 3.2
17 -573.0505368780674189 -2.57e-07 7.08e-07 2.86e-05 9.40e-06 3.2
18 -573.0505365109105469 3.67e-07 2.05e-06 6.17e-05 9.69e-07 3.1
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 18 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -573.05053652126423 Eh -15593.49786 eV
Components:
Nuclear Repulsion : 613.31777375886725 Eh 16689.22509 eV
Electronic Energy : -1186.36831028013148 Eh -32282.72294 eV
One Electron Energy: -1995.94742185734617 Eh -54312.49054 eV
Two Electron Energy: 809.57911157721469 Eh 22029.76760 eV
Virial components:
Potential Energy : -1143.47178225454854 Eh -31115.44907 eV
Kinetic Energy : 570.42124573328420 Eh 15521.95122 eV
Virial Ratio : 2.00460938439381
DFT components:
N(Alpha) : 43.000054310835 electrons
N(Beta) : 43.000054310835 electrons
N(Total) : 86.000108621669 electrons
E(X) : -73.972761614943 Eh
E(C) : -2.872229177184 Eh
E(XC) : -76.844990792127 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -3.6716e-07 Tolerance : 1.0000e-08
Last MAX-Density change ... 6.1718e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.0461e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.0622e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 9.6923e-07 Tolerance : 1.0000e-05
Last Orbital Rotation ... 3.6959e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.809056 -511.8204
1 2.0000 -18.790825 -511.3244
2 2.0000 -18.731094 -509.6990
3 2.0000 -10.004146 -272.2266
4 2.0000 -9.973593 -271.3953
5 2.0000 -9.917059 -269.8569
6 2.0000 -9.915824 -269.8233
7 2.0000 -9.915488 -269.8141
8 2.0000 -9.913529 -269.7609
9 2.0000 -9.912882 -269.7432
10 2.0000 -9.908527 -269.6247
11 2.0000 -9.902210 -269.4528
12 2.0000 -1.006199 -27.3801
13 2.0000 -1.002209 -27.2715
14 2.0000 -0.918421 -24.9915
15 2.0000 -0.797011 -21.6878
16 2.0000 -0.736412 -20.0388
17 2.0000 -0.697520 -18.9805
18 2.0000 -0.681524 -18.5452
19 2.0000 -0.608569 -16.5600
20 2.0000 -0.580052 -15.7840
21 2.0000 -0.549898 -14.9635
22 2.0000 -0.528274 -14.3751
23 2.0000 -0.510958 -13.9039
24 2.0000 -0.461994 -12.5715
25 2.0000 -0.449661 -12.2359
26 2.0000 -0.424070 -11.5395
27 2.0000 -0.416337 -11.3291
28 2.0000 -0.404538 -11.0080
29 2.0000 -0.395094 -10.7511
30 2.0000 -0.392768 -10.6878
31 2.0000 -0.389074 -10.5872
32 2.0000 -0.374072 -10.1790
33 2.0000 -0.352959 -9.6045
34 2.0000 -0.340353 -9.2615
35 2.0000 -0.335795 -9.1374
36 2.0000 -0.334305 -9.0969
37 2.0000 -0.310465 -8.4482
38 2.0000 -0.277695 -7.5565
39 2.0000 -0.268378 -7.3029
40 2.0000 -0.251154 -6.8342
41 2.0000 -0.229877 -6.2553
42 2.0000 -0.207914 -5.6576
43 0.0000 -0.102483 -2.7887
44 0.0000 -0.064414 -1.7528
45 0.0000 -0.033583 -0.9138
46 0.0000 -0.026788 -0.7289
47 0.0000 -0.012711 -0.3459
48 0.0000 -0.001929 -0.0525
49 0.0000 0.000206 0.0056
50 0.0000 0.022959 0.6247
51 0.0000 0.028571 0.7775
52 0.0000 0.029545 0.8040
53 0.0000 0.039686 1.0799
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 O : -0.367015
1 C : 0.444256
2 O : -0.436672
3 C : -0.168103
4 C : -0.024725
5 C : 0.000819
6 C : -0.060930
7 C : -0.138087
8 C : 0.234024
9 O : -0.344947
10 C : -0.114814
11 C : -0.077322
12 H : 0.256871
13 H : 0.092642
14 H : 0.097836
15 H : 0.097412
16 H : 0.056466
17 H : 0.245819
18 H : 0.108146
19 H : 0.098325
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 O s : 3.790724 s : 3.790724
pz : 1.642818 p : 4.538914
px : 1.365172
py : 1.530925
dz2 : 0.007430 d : 0.034659
dxz : 0.002771
dyz : 0.007901
dx2y2 : 0.011960
dxy : 0.004597
f0 : 0.000257 f : 0.002520
f+1 : 0.000242
f-1 : 0.000661
f+2 : 0.000407
f-2 : 0.000395
f+3 : 0.000369
f-3 : 0.000189
g0 : 0.000017 g : 0.000197
g+1 : 0.000005
g-1 : 0.000023
g+2 : 0.000034
g-2 : 0.000010
g+3 : 0.000029
g-3 : 0.000024
g+4 : 0.000036
g-4 : 0.000020
1 C s : 2.986083 s : 2.986083
pz : 0.757541 p : 2.320259
px : 0.838363
py : 0.724355
dz2 : 0.040919 d : 0.228469
dxz : 0.039124
dyz : 0.035410
dx2y2 : 0.074460
dxy : 0.038555
f0 : 0.001497 f : 0.019359
f+1 : 0.001906
f-1 : 0.002899
f+2 : 0.003008
f-2 : 0.002907
f+3 : 0.003416
f-3 : 0.003726
g0 : 0.000134 g : 0.001575
g+1 : 0.000092
g-1 : 0.000120
g+2 : 0.000091
g-2 : 0.000183
g+3 : 0.000239
g-3 : 0.000258
g+4 : 0.000233
g-4 : 0.000224
2 O s : 3.894141 s : 3.894141
pz : 1.464740 p : 4.503020
px : 1.528514
py : 1.509766
dz2 : 0.006496 d : 0.036411
dxz : 0.007724
dyz : 0.005052
dx2y2 : 0.008380
dxy : 0.008759
f0 : 0.000137 f : 0.002889
f+1 : 0.000509
f-1 : 0.000334
f+2 : 0.000338
f-2 : 0.000451
f+3 : 0.000666
f-3 : 0.000454
g0 : 0.000027 g : 0.000210
g+1 : 0.000010
g-1 : 0.000009
g+2 : 0.000003
g-2 : 0.000046
g+3 : 0.000026
g-3 : 0.000030
g+4 : 0.000029
g-4 : 0.000031
3 C s : 3.203506 s : 3.203506
pz : 1.001267 p : 2.865463
px : 0.869001
py : 0.995196
dz2 : 0.011861 d : 0.090992
dxz : 0.017440
dyz : 0.012013
dx2y2 : 0.031944
dxy : 0.017734
f0 : 0.000842 f : 0.007668
f+1 : 0.000867
f-1 : 0.000701
f+2 : 0.001455
f-2 : 0.000899
f+3 : 0.001376
f-3 : 0.001528
g0 : 0.000037 g : 0.000475
g+1 : 0.000034
g-1 : 0.000011
g+2 : 0.000028
g-2 : 0.000049
g+3 : 0.000069
g-3 : 0.000069
g+4 : 0.000090
g-4 : 0.000087
4 C s : 3.190979 s : 3.190979
pz : 0.909506 p : 2.716724
px : 0.867758
py : 0.939460
dz2 : 0.009450 d : 0.108488
dxz : 0.029334
dyz : 0.010996
dx2y2 : 0.027746
dxy : 0.030962
f0 : 0.000862 f : 0.008052
f+1 : 0.000963
f-1 : 0.000677
f+2 : 0.001454
f-2 : 0.000935
f+3 : 0.001454
f-3 : 0.001710
g0 : 0.000035 g : 0.000483
g+1 : 0.000037
g-1 : 0.000012
g+2 : 0.000026
g-2 : 0.000061
g+3 : 0.000085
g-3 : 0.000051
g+4 : 0.000088
g-4 : 0.000089
5 C s : 3.193558 s : 3.193558
pz : 0.928283 p : 2.633590
px : 0.819847
py : 0.885460
dz2 : 0.022576 d : 0.160541
dxz : 0.033738
dyz : 0.015273
dx2y2 : 0.044998
dxy : 0.043955
f0 : 0.000888 f : 0.010954
f+1 : 0.001080
f-1 : 0.001619
f+2 : 0.002089
f-2 : 0.001220
f+3 : 0.001405
f-3 : 0.002652
g0 : 0.000036 g : 0.000539
g+1 : 0.000042
g-1 : 0.000024
g+2 : 0.000027
g-2 : 0.000073
g+3 : 0.000096
g-3 : 0.000057
g+4 : 0.000092
g-4 : 0.000091
6 C s : 3.157781 s : 3.157781
pz : 0.935857 p : 2.790713
px : 0.909609
py : 0.945247
dz2 : 0.010320 d : 0.103408
dxz : 0.029606
dyz : 0.009678
dx2y2 : 0.021068
dxy : 0.032736
f0 : 0.000983 f : 0.008534
f+1 : 0.000879
f-1 : 0.000937
f+2 : 0.001649
f-2 : 0.000897
f+3 : 0.001172
f-3 : 0.002017
g0 : 0.000032 g : 0.000494
g+1 : 0.000045
g-1 : 0.000016
g+2 : 0.000027
g-2 : 0.000051
g+3 : 0.000102
g-3 : 0.000033
g+4 : 0.000090
g-4 : 0.000096
7 C s : 3.183272 s : 3.183272
pz : 0.984328 p : 2.873350
px : 0.934413
py : 0.954609
dz2 : 0.010194 d : 0.072663
dxz : 0.018488
dyz : 0.009308
dx2y2 : 0.014252
dxy : 0.020420
f0 : 0.001015 f : 0.008308
f+1 : 0.000664
f-1 : 0.001196
f+2 : 0.001570
f-2 : 0.001022
f+3 : 0.000970
f-3 : 0.001871
g0 : 0.000024 g : 0.000494
g+1 : 0.000048
g-1 : 0.000028
g+2 : 0.000035
g-2 : 0.000041
g+3 : 0.000102
g-3 : 0.000035
g+4 : 0.000094
g-4 : 0.000089
8 C s : 3.093183 s : 3.093183
pz : 0.908385 p : 2.501863
px : 0.699683
py : 0.893795
dz2 : 0.020699 d : 0.154698
dxz : 0.051229
dyz : 0.009714
dx2y2 : 0.016750
dxy : 0.056306
f0 : 0.001575 f : 0.015303
f+1 : 0.001453
f-1 : 0.001862
f+2 : 0.003182
f-2 : 0.001132
f+3 : 0.001775
f-3 : 0.004324
g0 : 0.000062 g : 0.000929
g+1 : 0.000103
g-1 : 0.000025
g+2 : 0.000077
g-2 : 0.000098
g+3 : 0.000148
g-3 : 0.000055
g+4 : 0.000186
g-4 : 0.000173
9 O s : 3.791725 s : 3.791725
pz : 1.670727 p : 4.511956
px : 1.282424
py : 1.558805
dz2 : 0.003670 d : 0.038205
dxz : 0.010148
dyz : 0.004927
dx2y2 : 0.008984
dxy : 0.010476
f0 : 0.000463 f : 0.002840
f+1 : 0.000393
f-1 : 0.000130
f+2 : 0.000488
f-2 : 0.000217
f+3 : 0.000537
f-3 : 0.000613
g0 : 0.000016 g : 0.000221
g+1 : 0.000027
g-1 : 0.000008
g+2 : 0.000021
g-2 : 0.000010
g+3 : 0.000038
g-3 : 0.000003
g+4 : 0.000049
g-4 : 0.000050
10 C s : 3.166484 s : 3.166484
pz : 0.977545 p : 2.855288
px : 0.911642
py : 0.966101
dz2 : 0.008804 d : 0.084278
dxz : 0.023440
dyz : 0.010127
dx2y2 : 0.014932
dxy : 0.026976
f0 : 0.001009 f : 0.008267
f+1 : 0.000844
f-1 : 0.000946
f+2 : 0.001542
f-2 : 0.000904
f+3 : 0.001138
f-3 : 0.001885
g0 : 0.000031 g : 0.000497
g+1 : 0.000047
g-1 : 0.000017
g+2 : 0.000028
g-2 : 0.000047
g+3 : 0.000104
g-3 : 0.000032
g+4 : 0.000094
g-4 : 0.000097
11 C s : 3.169725 s : 3.169725
pz : 0.928790 p : 2.788438
px : 0.918145
py : 0.941503
dz2 : 0.013025 d : 0.110258
dxz : 0.027979
dyz : 0.009440
dx2y2 : 0.023110
dxy : 0.036704
f0 : 0.001031 f : 0.008407
f+1 : 0.000673
f-1 : 0.001104
f+2 : 0.001657
f-2 : 0.000914
f+3 : 0.000967
f-3 : 0.002062
g0 : 0.000024 g : 0.000494
g+1 : 0.000049
g-1 : 0.000025
g+2 : 0.000032
g-2 : 0.000042
g+3 : 0.000104
g-3 : 0.000035
g+4 : 0.000091
g-4 : 0.000091
12 H s : 0.652282 s : 0.652282
pz : 0.031309 p : 0.081268
px : 0.022844
py : 0.027115
dz2 : 0.000528 d : 0.009326
dxz : 0.003666
dyz : 0.000312
dx2y2 : 0.001468
dxy : 0.003350
f0 : 0.000034 f : 0.000253
f+1 : 0.000027
f-1 : 0.000006
f+2 : 0.000059
f-2 : 0.000002
f+3 : 0.000044
f-3 : 0.000081
13 H s : 0.855917 s : 0.855917
pz : 0.016935 p : 0.047364
px : 0.014425
py : 0.016005
dz2 : 0.001085 d : 0.004045
dxz : 0.000501
dyz : 0.000666
dx2y2 : 0.000826
dxy : 0.000966
f0 : 0.000002 f : 0.000031
f+1 : 0.000001
f-1 : 0.000013
f+2 : 0.000002
f-2 : 0.000004
f+3 : 0.000004
f-3 : 0.000005
14 H s : 0.852254 s : 0.852254
pz : 0.014929 p : 0.045793
px : 0.016041
py : 0.014823
dz2 : 0.000960 d : 0.004087
dxz : 0.000560
dyz : 0.000611
dx2y2 : 0.001021
dxy : 0.000935
f0 : 0.000001 f : 0.000029
f+1 : 0.000002
f-1 : 0.000011
f+2 : 0.000003
f-2 : 0.000004
f+3 : 0.000003
f-3 : 0.000006
15 H s : 0.855100 s : 0.855100
pz : 0.016344 p : 0.043684
px : 0.012886
py : 0.014454
dz2 : 0.000881 d : 0.003776
dxz : 0.000502
dyz : 0.000634
dx2y2 : 0.001021
dxy : 0.000738
f0 : 0.000001 f : 0.000028
f+1 : 0.000003
f-1 : 0.000010
f+2 : 0.000004
f-2 : 0.000002
f+3 : 0.000002
f-3 : 0.000006
16 H s : 0.893493 s : 0.893493
pz : 0.018079 p : 0.046020
px : 0.012161
py : 0.015779
dz2 : 0.000821 d : 0.003990
dxz : 0.000542
dyz : 0.000775
dx2y2 : 0.001273
dxy : 0.000579
f0 : 0.000001 f : 0.000032
f+1 : 0.000005
f-1 : 0.000008
f+2 : 0.000005
f-2 : 0.000002
f+3 : 0.000004
f-3 : 0.000005
17 H s : 0.652437 s : 0.652437
pz : 0.035895 p : 0.091720
px : 0.024584
py : 0.031241
dz2 : 0.002349 d : 0.009771
dxz : 0.001407
dyz : 0.001552
dx2y2 : 0.002715
dxy : 0.001747
f0 : 0.000016 f : 0.000253
f+1 : 0.000025
f-1 : 0.000058
f+2 : 0.000035
f-2 : 0.000040
f+3 : 0.000032
f-3 : 0.000046
18 H s : 0.846285 s : 0.846285
pz : 0.015871 p : 0.041799
px : 0.011571
py : 0.014357
dz2 : 0.000864 d : 0.003742
dxz : 0.000525
dyz : 0.000644
dx2y2 : 0.000997
dxy : 0.000712
f0 : 0.000001 f : 0.000028
f+1 : 0.000004
f-1 : 0.000010
f+2 : 0.000004
f-2 : 0.000002
f+3 : 0.000002
f-3 : 0.000005
19 H s : 0.851311 s : 0.851311
pz : 0.015897 p : 0.046449
px : 0.016141
py : 0.014411
dz2 : 0.000758 d : 0.003887
dxz : 0.000573
dyz : 0.000663
dx2y2 : 0.001260
dxy : 0.000633
f0 : 0.000000 f : 0.000028
f+1 : 0.000005
f-1 : 0.000007
f+2 : 0.000005
f-2 : 0.000002
f+3 : 0.000004
f-3 : 0.000005
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 O : 0.577336
1 C : -0.601497
2 O : 0.221709
3 C : 0.104565
4 C : 0.117872
5 C : -0.102711
6 C : 0.115972
7 C : 0.104477
8 C : -0.245687
9 O : 0.601781
10 C : 0.119585
11 C : 0.124155
12 H : -0.331226
13 H : -0.084558
14 H : -0.074511
15 H : -0.075579
16 H : -0.085424
17 H : -0.332468
18 H : -0.075994
19 H : -0.077797
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 O s : 3.065740 s : 3.065740
pz : 1.446489 p : 4.170664
px : 1.311555
py : 1.412620
dz2 : 0.028211 d : 0.167921
dxz : 0.018239
dyz : 0.038484
dx2y2 : 0.048969
dxy : 0.034017
f0 : 0.001015 f : 0.017255
f+1 : 0.001101
f-1 : 0.002991
f+2 : 0.003239
f-2 : 0.002520
f+3 : 0.003541
f-3 : 0.002850
g0 : 0.000086 g : 0.001083
g+1 : 0.000090
g-1 : 0.000142
g+2 : 0.000140
g-2 : 0.000058
g+3 : 0.000166
g-3 : 0.000192
g+4 : 0.000120
g-4 : 0.000090
1 C s : 2.613586 s : 2.613586
pz : 0.765190 p : 2.595845
px : 0.988656
py : 0.841999
dz2 : 0.175707 d : 1.186181
dxz : 0.195116
dyz : 0.211716
dx2y2 : 0.340097
dxy : 0.263544
f0 : 0.014434 f : 0.191352
f+1 : 0.020527
f-1 : 0.018522
f+2 : 0.028243
f-2 : 0.030922
f+3 : 0.038637
f-3 : 0.040067
g0 : 0.002045 g : 0.014532
g+1 : 0.000962
g-1 : 0.001452
g+2 : 0.000709
g-2 : 0.001658
g+3 : 0.002028
g-3 : 0.002447
g+4 : 0.001457
g-4 : 0.001774
2 O s : 3.287897 s : 3.287897
pz : 1.366467 p : 4.331813
px : 1.517446
py : 1.447900
dz2 : 0.018801 d : 0.140190
dxz : 0.023533
dyz : 0.023034
dx2y2 : 0.040393
dxy : 0.034430
f0 : 0.001111 f : 0.016787
f+1 : 0.002060
f-1 : 0.001468
f+2 : 0.002120
f-2 : 0.003049
f+3 : 0.003633
f-3 : 0.003345
g0 : 0.000146 g : 0.001604
g+1 : 0.000091
g-1 : 0.000077
g+2 : 0.000015
g-2 : 0.000254
g+3 : 0.000285
g-3 : 0.000216
g+4 : 0.000194
g-4 : 0.000324
3 C s : 2.608105 s : 2.608105
pz : 0.863530 p : 2.761892
px : 0.969720
py : 0.928642
dz2 : 0.047854 d : 0.476527
dxz : 0.088257
dyz : 0.067239
dx2y2 : 0.159044
dxy : 0.114133
f0 : 0.004086 f : 0.046413
f+1 : 0.006299
f-1 : 0.001761
f+2 : 0.007545
f-2 : 0.005255
f+3 : 0.010402
f-3 : 0.011065
g0 : 0.000322 g : 0.002497
g+1 : 0.000303
g-1 : 0.000112
g+2 : 0.000110
g-2 : 0.000221
g+3 : 0.000340
g-3 : 0.000287
g+4 : 0.000334
g-4 : 0.000470
4 C s : 2.601010 s : 2.601010
pz : 0.809219 p : 2.696698
px : 0.983633
py : 0.903845
dz2 : 0.048414 d : 0.532248
dxz : 0.124947
dyz : 0.061894
dx2y2 : 0.154186
dxy : 0.142806
f0 : 0.004265 f : 0.049589
f+1 : 0.007122
f-1 : 0.001882
f+2 : 0.007812
f-2 : 0.005516
f+3 : 0.010350
f-3 : 0.012641
g0 : 0.000317 g : 0.002584
g+1 : 0.000352
g-1 : 0.000102
g+2 : 0.000087
g-2 : 0.000293
g+3 : 0.000398
g-3 : 0.000206
g+4 : 0.000299
g-4 : 0.000530
5 C s : 2.588687 s : 2.588687
pz : 0.865356 p : 2.765861
px : 0.966145
py : 0.934360
dz2 : 0.093116 d : 0.676700
dxz : 0.129348
dyz : 0.095872
dx2y2 : 0.182638
dxy : 0.175726
f0 : 0.005233 f : 0.068277
f+1 : 0.007493
f-1 : 0.005977
f+2 : 0.012645
f-2 : 0.007643
f+3 : 0.009772
f-3 : 0.019514
g0 : 0.000373 g : 0.003186
g+1 : 0.000352
g-1 : 0.000187
g+2 : 0.000132
g-2 : 0.000345
g+3 : 0.000448
g-3 : 0.000481
g+4 : 0.000409
g-4 : 0.000459
6 C s : 2.595227 s : 2.595227
pz : 0.821876 p : 2.705181
px : 0.987110
py : 0.896194
dz2 : 0.049506 d : 0.529465
dxz : 0.125658
dyz : 0.062265
dx2y2 : 0.136982
dxy : 0.155053
f0 : 0.005050 f : 0.051618
f+1 : 0.005935
f-1 : 0.003214
f+2 : 0.009312
f-2 : 0.004947
f+3 : 0.008054
f-3 : 0.015106
g0 : 0.000267 g : 0.002537
g+1 : 0.000352
g-1 : 0.000121
g+2 : 0.000104
g-2 : 0.000316
g+3 : 0.000415
g-3 : 0.000216
g+4 : 0.000259
g-4 : 0.000488
7 C s : 2.596648 s : 2.596648
pz : 0.861394 p : 2.750728
px : 0.979007
py : 0.910327
dz2 : 0.054474 d : 0.495366
dxz : 0.109454
dyz : 0.061806
dx2y2 : 0.114713
dxy : 0.154919
f0 : 0.005460 f : 0.050254
f+1 : 0.004356
f-1 : 0.004337
f+2 : 0.009476
f-2 : 0.005074
f+3 : 0.007090
f-3 : 0.014462
g0 : 0.000247 g : 0.002526
g+1 : 0.000340
g-1 : 0.000186
g+2 : 0.000163
g-2 : 0.000229
g+3 : 0.000386
g-3 : 0.000275
g+4 : 0.000319
g-4 : 0.000380
8 C s : 2.589654 s : 2.589654
pz : 0.852874 p : 2.639816
px : 0.839481
py : 0.947461
dz2 : 0.116159 d : 0.886596
dxz : 0.204298
dyz : 0.095638
dx2y2 : 0.231836
dxy : 0.238665
f0 : 0.011929 f : 0.122021
f+1 : 0.013898
f-1 : 0.007277
f+2 : 0.024257
f-2 : 0.008013
f+3 : 0.018734
f-3 : 0.037911
g0 : 0.000694 g : 0.007601
g+1 : 0.001145
g-1 : 0.000203
g+2 : 0.000600
g-2 : 0.000686
g+3 : 0.001043
g-3 : 0.000563
g+4 : 0.001214
g-4 : 0.001454
9 O s : 3.050197 s : 3.050197
pz : 1.465481 p : 4.147939
px : 1.258710
py : 1.423748
dz2 : 0.014963 d : 0.180923
dxz : 0.050924
dyz : 0.010381
dx2y2 : 0.043242
dxy : 0.061413
f0 : 0.001837 f : 0.017979
f+1 : 0.001625
f-1 : 0.000817
f+2 : 0.003810
f-2 : 0.001475
f+3 : 0.003304
f-3 : 0.005110
g0 : 0.000094 g : 0.001182
g+1 : 0.000226
g-1 : 0.000039
g+2 : 0.000067
g-2 : 0.000088
g+3 : 0.000155
g-3 : 0.000095
g+4 : 0.000096
g-4 : 0.000322
10 C s : 2.596895 s : 2.596895
pz : 0.846097 p : 2.736293
px : 0.986343
py : 0.903852
dz2 : 0.047603 d : 0.494411
dxz : 0.113056
dyz : 0.058843
dx2y2 : 0.123021
dxy : 0.151887
f0 : 0.005008 f : 0.050272
f+1 : 0.005649
f-1 : 0.003256
f+2 : 0.008781
f-2 : 0.005180
f+3 : 0.008045
f-3 : 0.014354
g0 : 0.000259 g : 0.002545
g+1 : 0.000357
g-1 : 0.000132
g+2 : 0.000119
g-2 : 0.000295
g+3 : 0.000404
g-3 : 0.000200
g+4 : 0.000289
g-4 : 0.000488
11 C s : 2.593165 s : 2.593165
pz : 0.822867 p : 2.707160
px : 0.985614
py : 0.898680
dz2 : 0.057148 d : 0.521499
dxz : 0.119000
dyz : 0.062266
dx2y2 : 0.120941
dxy : 0.162144
f0 : 0.005520 f : 0.051491
f+1 : 0.004356
f-1 : 0.004310
f+2 : 0.009916
f-2 : 0.004996
f+3 : 0.007097
f-3 : 0.015297
g0 : 0.000254 g : 0.002529
g+1 : 0.000338
g-1 : 0.000172
g+2 : 0.000154
g-2 : 0.000243
g+3 : 0.000382
g-3 : 0.000296
g+4 : 0.000311
g-4 : 0.000378
12 H s : 0.678144 s : 0.678144
pz : 0.118155 p : 0.461102
px : 0.231243
py : 0.111703
dz2 : 0.014911 d : 0.181664
dxz : 0.060780
dyz : 0.001539
dx2y2 : 0.044671
dxy : 0.059764
f0 : 0.001348 f : 0.010315
f+1 : 0.001225
f-1 : 0.000210
f+2 : 0.002264
f-2 : 0.000034
f+3 : 0.002028
f-3 : 0.003207
13 H s : 0.786089 s : 0.786089
pz : 0.080203 p : 0.235816
px : 0.058680
py : 0.096933
dz2 : 0.013166 d : 0.060986
dxz : 0.007225
dyz : 0.013877
dx2y2 : 0.012371
dxy : 0.014346
f0 : 0.000116 f : 0.001667
f+1 : 0.000042
f-1 : 0.000468
f+2 : 0.000260
f-2 : 0.000307
f+3 : 0.000230
f-3 : 0.000244
14 H s : 0.774707 s : 0.774707
pz : 0.074521 p : 0.237334
px : 0.068367
py : 0.094446
dz2 : 0.011610 d : 0.060836
dxz : 0.007596
dyz : 0.013662
dx2y2 : 0.013987
dxy : 0.013980
f0 : 0.000107 f : 0.001634
f+1 : 0.000062
f-1 : 0.000388
f+2 : 0.000286
f-2 : 0.000294
f+3 : 0.000205
f-3 : 0.000293
15 H s : 0.787717 s : 0.787717
pz : 0.075800 p : 0.227085
px : 0.062319
py : 0.088965
dz2 : 0.011306 d : 0.059140
dxz : 0.007825
dyz : 0.012638
dx2y2 : 0.014849
dxy : 0.012522
f0 : 0.000093 f : 0.001637
f+1 : 0.000117
f-1 : 0.000352
f+2 : 0.000297
f-2 : 0.000260
f+3 : 0.000194
f-3 : 0.000323
16 H s : 0.792822 s : 0.792822
pz : 0.076018 p : 0.230987
px : 0.069920
py : 0.085049
dz2 : 0.010620 d : 0.059967
dxz : 0.008882
dyz : 0.011346
dx2y2 : 0.017252
dxy : 0.011867
f0 : 0.000082 f : 0.001648
f+1 : 0.000197
f-1 : 0.000282
f+2 : 0.000252
f-2 : 0.000248
f+3 : 0.000251
f-3 : 0.000337
17 H s : 0.674685 s : 0.674685
pz : 0.161040 p : 0.467634
px : 0.108350
py : 0.198244
dz2 : 0.036005 d : 0.179712
dxz : 0.021773
dyz : 0.041641
dx2y2 : 0.047593
dxy : 0.032700
f0 : 0.000655 f : 0.010436
f+1 : 0.000923
f-1 : 0.002372
f+2 : 0.001591
f-2 : 0.001685
f+3 : 0.001384
f-3 : 0.001827
18 H s : 0.789232 s : 0.789232
pz : 0.076474 p : 0.225379
px : 0.060864
py : 0.088041
dz2 : 0.011711 d : 0.059724
dxz : 0.008099
dyz : 0.012549
dx2y2 : 0.014959
dxy : 0.012406
f0 : 0.000092 f : 0.001659
f+1 : 0.000136
f-1 : 0.000360
f+2 : 0.000293
f-2 : 0.000257
f+3 : 0.000200
f-3 : 0.000322
19 H s : 0.784631 s : 0.784631
pz : 0.070630 p : 0.232160
px : 0.077930
py : 0.083600
dz2 : 0.009990 d : 0.059364
dxz : 0.008702
dyz : 0.011350
dx2y2 : 0.017196
dxy : 0.012125
f0 : 0.000084 f : 0.001642
f+1 : 0.000182
f-1 : 0.000268
f+2 : 0.000260
f-2 : 0.000253
f+3 : 0.000246
f-3 : 0.000348
*****************************
* 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 8.3670 8.0000 -0.3670 2.1098 2.1098 -0.0000
1 C 5.5557 6.0000 0.4443 4.0877 4.0877 -0.0000
2 O 8.4367 8.0000 -0.4367 2.0409 2.0409 0.0000
3 C 6.1681 6.0000 -0.1681 3.9425 3.9425 -0.0000
4 C 6.0247 6.0000 -0.0247 3.9431 3.9431 -0.0000
5 C 5.9992 6.0000 0.0008 3.9378 3.9378 -0.0000
6 C 6.0609 6.0000 -0.0609 3.9953 3.9953 0.0000
7 C 6.1381 6.0000 -0.1381 3.9969 3.9969 -0.0000
8 C 5.7660 6.0000 0.2340 3.9390 3.9390 -0.0000
9 O 8.3449 8.0000 -0.3449 2.1414 2.1414 0.0000
10 C 6.1148 6.0000 -0.1148 3.9551 3.9551 -0.0000
11 C 6.0773 6.0000 -0.0773 3.9740 3.9740 -0.0000
12 H 0.7431 1.0000 0.2569 1.0324 1.0324 -0.0000
13 H 0.9074 1.0000 0.0926 1.0526 1.0526 -0.0000
14 H 0.9022 1.0000 0.0978 1.0405 1.0405 -0.0000
15 H 0.9026 1.0000 0.0974 1.0225 1.0225 -0.0000
16 H 0.9435 1.0000 0.0565 1.0469 1.0469 -0.0000
17 H 0.7542 1.0000 0.2458 1.0346 1.0346 -0.0000
18 H 0.8919 1.0000 0.1081 1.0336 1.0336 -0.0000
19 H 0.9017 1.0000 0.0983 1.0363 1.0363 -0.0000
Mayer bond orders larger than 0.100000
B( 0-O , 1-C ) : 1.1058 B( 0-O , 12-H ) : 0.9337 B( 1-C , 2-O ) : 1.8210
B( 1-C , 3-C ) : 1.0769 B( 3-C , 4-C ) : 1.6758 B( 3-C , 13-H ) : 0.9965
B( 4-C , 5-C ) : 1.0859 B( 4-C , 14-H ) : 0.9891 B( 5-C , 6-C ) : 1.3464
B( 5-C , 11-C ) : 1.3230 B( 6-C , 7-C ) : 1.4311 B( 6-C , 15-H ) : 0.9874
B( 7-C , 8-C ) : 1.3778 B( 7-C , 16-H ) : 1.0014 B( 8-C , 9-O ) : 1.0687
B( 8-C , 10-C ) : 1.3361 B( 9-O , 17-H ) : 0.9731 B( 10-C , 11-C ) : 1.4714
B( 10-C , 18-H ) : 0.9857 B( 11-C , 19-H ) : 0.9889
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 1 min 40 sec
Total time .... 100.724 sec
Sum of individual times .... 97.812 sec ( 97.1%)
SCF preparation .... 1.025 sec ( 1.0%)
Fock matrix formation .... 86.157 sec ( 85.5%)
Startup .... 0.325 sec ( 0.4% of F)
Split-RI-J .... 71.396 sec ( 82.9% of F)
XC integration .... 15.972 sec ( 18.5% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 2.134 sec ( 13.4% of XC)
Density eval. .... 5.015 sec ( 31.4% of XC)
XC-Functional eval. .... 0.074 sec ( 0.5% of XC)
XC-Potential eval. .... 7.643 sec ( 47.9% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 1.058 sec ( 1.0%)
Total Energy calculation .... 0.411 sec ( 0.4%)
Population analysis .... 0.252 sec ( 0.2%)
Orbital Transformation .... 0.851 sec ( 0.8%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 5.332 sec ( 5.3%)
SOSCF solution .... 2.727 sec ( 2.7%)
Finished LeanSCF after 100.8 sec
Maximum memory used throughout the entire LEANSCF-calculation: 176.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY INTEGRAL CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 20
Number of basis functions ... 1364
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 ... NO
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 ... YES ( 8 nuclei)
Contact density integrals ... NO ( 0 nuclei)
Nucleus-orbit integrals ... YES ( 8 nuclei)
Geometric perturbations ... NO ( 20 nuclei)
Choice of electric origin ... Center of mass
Position of electric origin ... ( -0.4890, 0.1590, 0.0935)
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 ... Nucleus-Orbit integrals done ( 2.2 sec)
Calculating integrals ... SD/FC/EFG integrals done ( 1.9 sec)
Property integrals calculated in 4.2 sec
Maximum memory used throughout the entire PROPINT-calculation: 185.0 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -573.050536521264
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF RESPONSE CALCULATION
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 20
Number of basis functions ... 1364
Max core memory ... 4096 MB
Electric field perturbation ... NO
Quadrupolar field perturbation ... NO
Magnetic field perturbation (no GIAO) ... NO
Magnetic field perturbation (with GIAO) ... NO
Linear momentum (velocity) perturbation ... NO
Spin-orbit coupling perturbation ... NO
Choice of electric origin ... Center of mass
Position of electric origin ... -0.489023 0.158952 0.093525
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Nuclear geometric perturbations ... NO ( 60 perturbations)
Nucleus-orbit perturbations ... YES ( 15 perturbations)
Spin-dipole/Fermi contact perturbations ... YES ( 35 perturbations)
Total number of real perturbations ... 0
Total number of imaginary perturbations ... 15
Total number of triplet perturbations ... 35
Total number of SOC perturbations ... 0
Using XC Grid ... (orca_sscc.grid_cpscf.tmp)
Recalculating density on grid ... (orca_sscc.grho_cpscf0.tmp) done
Calculating the xc-kernel ... (orca_sscc.fxc_cpscf0.tmp) done
***************************
* IMAGINARY PERTURBATIONS *
***************************
-------------------
SHARK CP-SCF DRIVER
-------------------
Dimension of the orbital basis ... 1364
Dimension of the CPSCF-problem ... 56803
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 15
Perturbation type ... IMAGINARY
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 2.9234e-17 ( 0.8 sec 15/ 15 done)
CP-SCF equations solved in 0.8 sec
Response densities calculated in 0.5 sec
*************************
* TRIPLET PERTURBATIONS *
*************************
-------------------
SHARK CP-SCF DRIVER
-------------------
Dimension of the orbital basis ... 1364
Dimension of the CPSCF-problem ... 56803
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 35
Perturbation type ... TRIPLET
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 6.5089e-01 ( 9.4 sec 0/ 35 done)
ITERATION 1: ||err||_max = 8.4118e-02 ( 9.4 sec 0/ 35 done)
ITERATION 2: ||err||_max = 2.2057e-02 ( 9.4 sec 0/ 35 done)
ITERATION 3: ||err||_max = 3.0685e-03 ( 9.4 sec 0/ 35 done)
ITERATION 4: ||err||_max = 6.1317e-04 ( 9.5 sec 15/ 35 done)
ITERATION 5: ||err||_max = 1.1144e-04 ( 5.5 sec 33/ 35 done)
ITERATION 6: ||err||_max = 1.5326e-05 ( 0.6 sec 35/ 35 done)
CP-SCF equations solved in 53.3 sec
Response densities calculated in 0.0 sec
Maximum memory used throughout the entire SCFRESP-calculation: 1142.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 20
Number of basis functions ... 1364
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 ... -0.489023 0.158952 0.093525
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 ... NO ( 0 nuclei)
Spin-rotation constants ... NO ( 0 nuclei)
Spin-spin couplings ... YES ( 8 nuclei, 16 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 : -573.0505365212642346 Eh
Basis : AO
X Y Z
Electronic contribution: -2.466920397 0.684033799 0.391495510
Nuclear contribution : 4.047423500 -1.618651717 -0.978991134
-----------------------------------------
Total Dipole Moment : 1.580503103 -0.934617918 -0.587495625
-----------------------------------------
Magnitude (a.u.) : 1.927861982
Magnitude (Debye) : 4.900235730
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.118624 0.011638 0.010599
Rotational constants in MHz : 3556.261488 348.908765 317.735601
Dipole components along the rotational axes:
x,y,z [a.u.] : 1.611471 -1.058212 -0.000837
x,y,z [Debye]: 4.096033 -2.689762 -0.002128
Dipole moment calculation done in 0.1 sec
-----------------------------------------------------------------------
NMR SPIN-SPIN COUPLING CONSTANTS
================================
Number of nuclear pairs to calculate something: 16
----
Number of nuclear pairs to calculate DSO terms: 16
Number of nuclear pairs to calculate PSO terms: 16
Number of nuclear pairs to calculate FC terms: 16
Number of nuclear pairs to calculate SD terms: 16
Number of nuclear pairs to calculate SD/FC terms: 16
-----------------------------------------------------------------------
Performing DSO num. integration ... done ( 0.3 sec)
Processing PSO nuclear pairs ... done ( 1.0 sec)
Processing SD/FC nuclear pairs ... done ( 2.0 sec)
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0219
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.3468 1.4102 1.0259
3.3652 -2.6311 0.9004
2.3542 0.8457 -3.1795
Paramagnetic contribution to J (Hz):
1.3654 -1.1759 -0.8621
-3.2208 2.5698 -0.8396
-2.2514 -0.7827 3.0807
Fermi-contact contribution to J (Hz):
2.2519 0.0000 0.0000
0.0000 2.2519 0.0000
0.0000 0.0000 2.2519
Spin-dipolar contribution to J (Hz):
0.0214 -0.0449 -0.0307
0.0154 0.0068 -0.0130
0.0102 -0.0146 0.0168
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1203 -0.1052 -0.0838
-0.1052 -0.0291 -0.2344
-0.0838 -0.2344 0.1494
Total spin-spin coupling tensor J (Hz):
2.1716 0.0842 0.0492
0.0546 2.1684 -0.1866
0.0291 -0.1859 2.3193
Diagonalized JT*J matrix:
J[12,13](DSO) -4.160 0.821 -3.819 iso= -2.386
J[12,13](PSO) 3.969 -0.628 3.675 iso= 2.339
J[12,13](FC) 2.252 2.252 2.252 iso= 2.252
J[12,13](SD) 0.016 0.003 0.027 iso= 0.015
J[12,13](SD/FC) -0.072 -0.239 0.311 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,13](Total) 2.005 2.209 2.445 iso= 2.220
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.3654
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.5391 0.5046 0.4738
-2.4343 -3.8148 -0.4338
-1.5072 -0.3494 -3.5586
Paramagnetic contribution to J (Hz):
-1.0737 -0.5957 -0.5160
2.3542 3.6080 0.4250
1.4722 0.3403 3.3540
Fermi-contact contribution to J (Hz):
-0.0394 0.0000 0.0000
0.0000 -0.0394 0.0000
0.0000 0.0000 -0.0394
Spin-dipolar contribution to J (Hz):
-0.1287 0.0308 0.0174
-0.0094 -0.0216 0.0062
-0.0087 0.0073 -0.0265
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.5294 0.1012 0.0407
0.1012 0.2303 -0.0762
0.0407 -0.0762 0.2990
Total spin-spin coupling tensor J (Hz):
-0.2321 0.0409 0.0159
0.0118 -0.0375 -0.0788
-0.0029 -0.0780 0.0286
Diagonalized JT*J matrix:
J[12,14](DSO) -3.278 -4.290 1.734 iso= -1.945
J[12,14](PSO) 3.081 4.070 -1.262 iso= 1.963
J[12,14](FC) -0.039 -0.039 -0.039 iso= -0.039
J[12,14](SD) -0.031 -0.018 -0.128 iso= -0.059
J[12,14](SD/FC) 0.349 0.192 -0.541 iso= -0.000
--------------- --------------- --------------- ---------------
J[12,14](Total) 0.081 -0.086 -0.236 iso= -0.080
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1082
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-6.3732 -0.1483 -0.1528
-0.1911 0.4517 3.4147
-0.1818 3.4153 -2.2833
Paramagnetic contribution to J (Hz):
5.9730 -0.1673 -0.0645
-0.2549 -0.7085 -3.4129
-0.1243 -3.4099 1.9993
Fermi-contact contribution to J (Hz):
17.1450 0.0000 0.0000
0.0000 17.1450 0.0000
0.0000 0.0000 17.1450
Spin-dipolar contribution to J (Hz):
0.3818 -0.0364 -0.0124
-0.0005 0.1213 0.1142
0.0118 0.1134 0.0293
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.7095 0.7833 0.4977
0.7833 0.2963 -0.0930
0.4977 -0.0930 0.4134
Total spin-spin coupling tensor J (Hz):
16.4172 0.4312 0.2680
0.3368 17.3059 0.0231
0.2035 0.0259 17.3037
Diagonalized JT*J matrix:
J[13,14](DSO) -4.902 -4.593 1.290 iso= -2.735
J[13,14](PSO) 4.845 4.314 -1.896 iso= 2.421
J[13,14](FC) 17.145 17.145 17.145 iso= 17.145
J[13,14](SD) 0.367 -0.048 0.214 iso= 0.177
J[13,14](SD/FC) -1.223 0.464 0.760 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,14](Total) 16.232 17.282 17.513 iso= 17.009
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7377
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.2051 -0.8218 -0.5727
-1.0653 0.0460 1.1382
-0.7357 1.1431 -0.9277
Paramagnetic contribution to J (Hz):
2.2008 0.7511 0.5264
1.0320 0.0259 -1.0554
0.7147 -1.0612 0.9304
Fermi-contact contribution to J (Hz):
0.2310 0.0000 0.0000
0.0000 0.2310 0.0000
0.0000 0.0000 0.2310
Spin-dipolar contribution to J (Hz):
0.0635 0.0041 0.0046
0.0083 0.0568 0.0348
0.0072 0.0347 0.0294
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2496 0.1521 0.0927
0.1521 0.1354 0.0382
0.0927 0.0382 0.1140
Total spin-spin coupling tensor J (Hz):
0.0406 0.0855 0.0509
0.1271 0.4952 0.1559
0.0789 0.1548 0.3772
Diagonalized JT*J matrix:
J[13,15](DSO) -1.480 -1.680 0.073 iso= -1.029
J[13,15](PSO) 1.513 1.628 0.016 iso= 1.052
J[13,15](FC) 0.231 0.231 0.231 iso= 0.231
J[13,15](SD) 0.061 0.006 0.083 iso= 0.050
J[13,15](SD/FC) -0.309 0.085 0.224 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,15](Total) 0.015 0.270 0.628 iso= 0.304
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6835
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.8183 -0.9059 -0.5851
1.2091 -0.5883 -0.2369
0.8471 -0.2984 -0.3639
Paramagnetic contribution to J (Hz):
-0.6939 0.9181 0.5984
-1.1840 0.5476 0.2432
-0.8251 0.3043 0.3196
Fermi-contact contribution to J (Hz):
0.0336 0.0000 0.0000
0.0000 0.0336 0.0000
0.0000 0.0000 0.0336
Spin-dipolar contribution to J (Hz):
-0.0146 0.0192 0.0123
0.0006 0.0037 -0.0028
-0.0003 -0.0023 0.0064
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0119 -0.0097 -0.0060
-0.0097 -0.0090 -0.0085
-0.0060 -0.0085 -0.0027
Total spin-spin coupling tensor J (Hz):
0.1551 0.0217 0.0197
0.0161 -0.0124 -0.0051
0.0157 -0.0049 -0.0070
Diagonalized JT*J matrix:
J[13,18](DSO) -0.186 -0.787 0.840 iso= -0.045
J[13,18](PSO) 0.138 0.747 -0.711 iso= 0.058
J[13,18](FC) 0.034 0.034 0.034 iso= 0.034
J[13,18](SD) 0.008 -0.002 -0.010 iso= -0.002
J[13,18](SD/FC) 0.003 -0.010 0.007 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,18](Total) -0.004 -0.019 0.159 iso= 0.045
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.1911
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.5660 -2.0655 -1.4169
2.4585 2.6905 -0.8603
1.6433 -0.9869 3.4410
Paramagnetic contribution to J (Hz):
-2.4661 2.2801 1.6083
-2.2622 -3.2979 0.8263
-1.4642 0.9533 -4.0076
Fermi-contact contribution to J (Hz):
-0.1288 0.0000 0.0000
0.0000 -0.1288 0.0000
0.0000 0.0000 -0.1288
Spin-dipolar contribution to J (Hz):
-0.0448 0.2252 0.1500
-0.2156 -0.0471 -0.0516
-0.1476 -0.0382 -0.0120
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
1.0466 0.1744 0.1600
0.1744 -0.5341 -0.0094
0.1600 -0.0094 -0.5125
Total spin-spin coupling tensor J (Hz):
1.9728 0.6142 0.5015
0.1552 -1.3174 -0.0950
0.1915 -0.0813 -1.2199
Diagonalized JT*J matrix:
J[13,19](DSO) 4.063 2.242 3.392 iso= 3.233
J[13,19](PSO) -4.612 -2.679 -2.480 iso= -3.257
J[13,19](FC) -0.129 -0.129 -0.129 iso= -0.129
J[13,19](SD) 0.019 -0.074 -0.049 iso= -0.035
J[13,19](SD/FC) -0.511 -0.348 0.859 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,19](Total) -1.170 -0.987 1.593 iso= -0.188
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3604
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.1503 1.5268 1.0547
-3.7592 1.3457 -0.9056
-2.5209 -0.7428 1.9321
Paramagnetic contribution to J (Hz):
-2.4635 -1.9838 -1.3296
3.3388 -1.6752 0.9552
2.2707 0.7913 -2.3288
Fermi-contact contribution to J (Hz):
-0.3873 0.0000 0.0000
0.0000 -0.3873 0.0000
0.0000 0.0000 -0.3873
Spin-dipolar contribution to J (Hz):
0.0813 -0.1478 -0.0967
0.1048 0.0192 0.0314
0.0747 0.0238 -0.0035
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.5854 -0.4321 -0.2688
-0.4321 -0.3350 -0.1396
-0.2688 -0.1396 -0.2502
Total spin-spin coupling tensor J (Hz):
0.9662 -1.0369 -0.6403
-0.7478 -1.0326 -0.0586
-0.4443 -0.0673 -1.0378
Diagonalized JT*J matrix:
J[14,15](DSO) 2.513 2.476 1.439 iso= 2.143
J[14,15](PSO) -2.934 -2.051 -1.483 iso= -2.156
J[14,15](FC) -0.387 -0.387 -0.387 iso= -0.387
J[14,15](SD) -0.022 0.069 0.050 iso= 0.032
J[14,15](SD/FC) -0.148 0.324 -0.176 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,15](Total) -0.979 0.432 -0.557 iso= -0.368
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7123
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.8095 0.8221 0.6107
-1.3307 -1.3216 -0.2933
-0.8460 -0.2275 -1.1281
Paramagnetic contribution to J (Hz):
-0.6637 -0.8499 -0.6234
1.2941 1.2834 0.3008
0.8272 0.2353 1.0818
Fermi-contact contribution to J (Hz):
0.0709 0.0000 0.0000
0.0000 0.0709 0.0000
0.0000 0.0000 0.0709
Spin-dipolar contribution to J (Hz):
-0.0010 0.0053 0.0032
-0.0100 0.0044 -0.0063
-0.0072 -0.0059 0.0090
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0675 0.0010 -0.0033
0.0010 0.0224 -0.0284
-0.0033 -0.0284 0.0449
Total spin-spin coupling tensor J (Hz):
0.1482 -0.0215 -0.0128
-0.0457 0.0595 -0.0272
-0.0292 -0.0265 0.0785
Diagonalized JT*J matrix:
J[14,16](DSO) -1.499 -0.948 0.808 iso= -0.547
J[14,16](PSO) 1.460 0.897 -0.655 iso= 0.567
J[14,16](FC) 0.071 0.071 0.071 iso= 0.071
J[14,16](SD) -0.001 0.013 0.000 iso= 0.004
J[14,16](SD/FC) -0.001 0.064 -0.063 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,16](Total) 0.028 0.097 0.160 iso= 0.095
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8599
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.2083 0.9278 0.6071
1.9143 0.0416 1.7574
1.2716 1.7239 -1.2635
Paramagnetic contribution to J (Hz):
3.0943 -0.7884 -0.5128
-1.8675 0.0015 -1.6506
-1.2401 -1.6144 1.2258
Fermi-contact contribution to J (Hz):
-0.4212 0.0000 0.0000
0.0000 -0.4212 0.0000
0.0000 0.0000 -0.4212
Spin-dipolar contribution to J (Hz):
-0.0128 -0.0823 -0.0562
0.0271 -0.0079 -0.0074
0.0178 -0.0105 -0.0025
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0245 -0.1281 -0.0960
-0.1281 -0.0820 -0.2467
-0.0960 -0.2467 0.1067
Total spin-spin coupling tensor J (Hz):
-0.5724 -0.0710 -0.0579
-0.0543 -0.4680 -0.1472
-0.0467 -0.1477 -0.3547
Diagonalized JT*J matrix:
J[14,19](DSO) -2.469 -2.678 0.717 iso= -1.477
J[14,19](PSO) 2.356 2.568 -0.603 iso= 1.441
J[14,19](FC) -0.421 -0.421 -0.421 iso= -0.421
J[14,19](SD) 0.004 0.020 -0.047 iso= -0.008
J[14,19](SD/FC) 0.277 0.021 -0.298 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,19](Total) -0.253 -0.490 -0.652 iso= -0.465
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4926
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.7759 3.5174 2.5209
-2.6084 -2.5814 -1.1806
-1.6194 -0.9947 -1.6732
Paramagnetic contribution to J (Hz):
-2.8585 -3.5450 -2.4982
2.9041 1.8208 0.9764
1.8607 0.7806 1.0908
Fermi-contact contribution to J (Hz):
8.7911 0.0000 0.0000
0.0000 8.7911 0.0000
0.0000 0.0000 8.7911
Spin-dipolar contribution to J (Hz):
0.1864 0.1775 0.1289
-0.1763 0.0522 0.0882
-0.1115 0.0988 -0.0227
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1609 0.0079 -0.0058
0.0079 0.0579 -0.0566
-0.0058 -0.0566 0.1035
Total spin-spin coupling tensor J (Hz):
9.7340 0.1578 0.1457
0.1274 8.1407 -0.1726
0.1240 -0.1717 8.2896
Diagonalized JT*J matrix:
J[15,16](DSO) -3.357 -0.952 3.830 iso= -0.160
J[15,16](PSO) 2.440 0.507 -2.893 iso= 0.018
J[15,16](FC) 8.791 8.791 8.791 iso= 8.791
J[15,16](SD) 0.115 -0.086 0.187 iso= 0.072
J[15,16](SD/FC) 0.017 0.142 -0.158 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,16](Total) 8.006 8.402 9.756 iso= 8.721
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5607
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.7488 1.9793 1.4014
-0.6659 -1.6808 -0.2428
-0.3888 -0.1640 -1.4740
Paramagnetic contribution to J (Hz):
-0.6612 -1.9080 -1.3490
0.6897 1.6693 0.2733
0.4092 0.1959 1.4408
Fermi-contact contribution to J (Hz):
0.2040 0.0000 0.0000
0.0000 0.2040 0.0000
0.0000 0.0000 0.2040
Spin-dipolar contribution to J (Hz):
-0.0023 -0.0252 -0.0177
0.0122 0.0190 -0.0022
0.0075 -0.0033 0.0208
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0647 0.0379 0.0209
0.0379 0.0096 -0.0537
0.0209 -0.0537 0.0550
Total spin-spin coupling tensor J (Hz):
0.2246 0.0840 0.0557
0.0739 0.2211 -0.0254
0.0489 -0.0251 0.2465
Diagonalized JT*J matrix:
J[15,17](DSO) -1.444 -1.351 0.389 iso= -0.802
J[15,17](PSO) 1.431 1.296 -0.278 iso= 0.816
J[15,17](FC) 0.204 0.204 0.204 iso= 0.204
J[15,17](SD) 0.016 0.023 -0.002 iso= 0.012
J[15,17](SD/FC) -0.087 0.091 -0.004 iso= -0.000
--------------- --------------- --------------- ---------------
J[15,17](Total) 0.120 0.262 0.310 iso= 0.231
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3410
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.6379 -0.8937 -0.6280
0.3102 -0.0744 1.8784
0.1858 1.8412 -1.5892
Paramagnetic contribution to J (Hz):
3.5606 0.8392 0.5910
-0.2868 0.1255 -1.7957
-0.1701 -1.7610 1.5738
Fermi-contact contribution to J (Hz):
2.5624 0.0000 0.0000
0.0000 2.5624 0.0000
0.0000 0.0000 2.5624
Spin-dipolar contribution to J (Hz):
0.0042 -0.0560 -0.0380
0.0586 -0.0026 -0.0053
0.0395 -0.0088 0.0032
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1259 0.0387 0.0236
0.0387 -0.1652 -0.2508
0.0236 -0.2508 0.0394
Total spin-spin coupling tensor J (Hz):
2.6152 -0.0718 -0.0514
0.1207 2.4457 -0.1734
0.0787 -0.1793 2.5897
Diagonalized JT*J matrix:
J[15,19](DSO) 1.204 -3.666 -2.839 iso= -1.767
J[15,19](PSO) -1.096 3.587 2.769 iso= 1.753
J[15,19](FC) 2.562 2.562 2.562 iso= 2.562
J[15,19](SD) -0.007 0.004 0.008 iso= 0.002
J[15,19](SD/FC) -0.338 0.130 0.208 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,19](Total) 2.325 2.618 2.708 iso= 2.550
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.2963
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.2480 5.2442 3.5583
-1.6765 1.5672 -0.8554
-1.1217 -0.6519 2.2828
Paramagnetic contribution to J (Hz):
-2.9963 -4.5651 -3.0788
2.4169 -1.7003 1.0792
1.6424 0.8737 -2.5490
Fermi-contact contribution to J (Hz):
0.2780 0.0000 0.0000
0.0000 0.2780 0.0000
0.0000 0.0000 0.2780
Spin-dipolar contribution to J (Hz):
0.1872 -0.1503 -0.0983
0.1064 0.1952 0.0875
0.0750 0.0788 0.1271
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0786 0.5281 0.3640
0.5281 -0.0186 0.0884
0.3640 0.0884 -0.0602
Total spin-spin coupling tensor J (Hz):
0.7955 1.0570 0.7452
1.3750 0.3215 0.3997
0.9597 0.3890 0.0787
Diagonalized JT*J matrix:
J[16,17](DSO) 2.757 -0.223 4.563 iso= 2.366
J[16,17](PSO) -3.189 -0.493 -3.564 iso= -2.415
J[16,17](FC) 0.278 0.278 0.278 iso= 0.278
J[16,17](SD) 0.071 0.253 0.185 iso= 0.170
J[16,17](SD/FC) -0.129 -0.547 0.676 iso= -0.000
--------------- --------------- --------------- ---------------
J[16,17](Total) -0.212 -0.732 2.139 iso= 0.399
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3346
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.6718 0.3684 0.2284
-0.9944 -0.2066 1.8531
-0.6925 1.8937 -1.7342
Paramagnetic contribution to J (Hz):
3.5992 -0.3433 -0.2111
0.9427 0.2603 -1.7622
0.6578 -1.8005 1.7131
Fermi-contact contribution to J (Hz):
3.2554 0.0000 0.0000
0.0000 3.2554 0.0000
0.0000 0.0000 3.2554
Spin-dipolar contribution to J (Hz):
0.0138 0.0310 0.0213
-0.0305 0.0026 -0.0007
-0.0203 0.0012 0.0025
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0641 0.0250 0.0130
0.0250 -0.1159 -0.2061
0.0130 -0.2061 0.0520
Total spin-spin coupling tensor J (Hz):
3.2606 0.0810 0.0515
-0.0572 3.1957 -0.1159
-0.0420 -0.1117 3.2887
Diagonalized JT*J matrix:
J[16,18](DSO) 1.083 -3.702 -2.993 iso= -1.871
J[16,18](PSO) -0.966 3.628 2.910 iso= 1.858
J[16,18](FC) 3.255 3.255 3.255 iso= 3.255
J[16,18](SD) 0.003 0.014 0.002 iso= 0.006
J[16,18](SD/FC) -0.257 0.066 0.191 iso= 0.000
--------------- --------------- --------------- ---------------
J[16,18](Total) 3.118 3.262 3.365 iso= 3.248
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5331
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.6355 -1.6488 -1.0956
-3.5222 -1.3300 1.9445
-2.3578 1.9962 -3.0779
Paramagnetic contribution to J (Hz):
3.6405 1.3664 0.9103
3.2407 1.3830 -1.8003
2.1728 -1.8519 2.9968
Fermi-contact contribution to J (Hz):
-0.1707 0.0000 0.0000
0.0000 -0.1707 0.0000
0.0000 0.0000 -0.1707
Spin-dipolar contribution to J (Hz):
-0.0655 0.0149 0.0084
0.1014 -0.0592 -0.0288
0.0671 -0.0316 -0.0312
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1719 0.2847 0.1736
0.2847 -0.0505 -0.3150
0.1736 -0.3150 0.2224
Total spin-spin coupling tensor J (Hz):
-0.4032 0.0172 -0.0033
0.1046 -0.2274 -0.1997
0.0557 -0.2023 -0.0607
Diagonalized JT*J matrix:
J[17,18](DSO) -4.358 -3.868 0.183 iso= -2.681
J[17,18](PSO) 4.185 3.669 0.166 iso= 2.673
J[17,18](FC) -0.171 -0.171 -0.171 iso= -0.171
J[17,18](SD) -0.012 -0.012 -0.132 iso= -0.052
J[17,18](SD/FC) 0.430 0.067 -0.497 iso= 0.000
--------------- --------------- --------------- ---------------
J[17,18](Total) 0.074 -0.315 -0.450 iso= -0.230
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4949
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.7742 3.4812 2.4941
-2.6700 -2.5612 -1.1804
-1.6616 -0.9946 -1.6556
Paramagnetic contribution to J (Hz):
-2.8403 -3.5776 -2.5179
2.9320 1.7810 0.9557
1.8800 0.7591 1.0671
Fermi-contact contribution to J (Hz):
9.5157 0.0000 0.0000
0.0000 9.5157 0.0000
0.0000 0.0000 9.5157
Spin-dipolar contribution to J (Hz):
0.1725 0.1970 0.1417
-0.1948 0.0322 0.0782
-0.1242 0.0900 -0.0351
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2162 0.0063 -0.0090
0.0063 0.0864 -0.0548
-0.0090 -0.0548 0.1304
Total spin-spin coupling tensor J (Hz):
10.4059 0.1069 0.1089
0.0736 8.8540 -0.2013
0.0852 -0.2002 9.0226
Diagonalized JT*J matrix:
J[18,19](DSO) -3.332 -0.933 3.823 iso= -0.148
J[18,19](PSO) 2.390 0.497 -2.880 iso= 0.003
J[18,19](FC) 9.516 9.516 9.516 iso= 9.516
J[18,19](SD) 0.089 -0.092 0.173 iso= 0.057
J[18,19](SD/FC) 0.048 0.168 -0.215 iso= 0.000
--------------- --------------- --------------- ---------------
J[18,19](Total) 8.711 9.155 10.416 iso= 9.428
-----------------------------------------------------------------------------
SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz)
-----------------------------------------------------------------------------
12 H 13 H 14 H 15 H 16 H 17 H
12 H 0.000 2.220 -0.080 0.000 0.000 0.000
13 H 2.220 0.000 17.009 0.304 0.000 0.000
14 H -0.080 17.009 0.000 -0.368 0.095 0.000
15 H 0.000 0.304 -0.368 0.000 8.721 0.231
16 H 0.000 0.000 0.095 8.721 0.000 0.399
17 H 0.000 0.000 0.000 0.231 0.399 0.000
18 H 0.000 0.045 0.000 0.000 3.248 -0.230
19 H 0.000 -0.188 -0.465 2.550 0.000 0.000
18 H 19 H
12 H 0.000 0.000
13 H 0.045 -0.188
14 H 0.000 -0.465
15 H 0.000 2.550
16 H 3.248 0.000
17 H -0.230 0.000
18 H 0.000 9.428
19 H 9.428 0.000
NMR spin-spin coupling calculation done in 3.3 sec
Maximum memory used throughout the entire PROP-calculation: 188.9 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_sscc.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. Grimme, S.; Bannwarth, C.; Dohm, S.; Hansen, A.; Pisarek, J.; Pracht, P.; Seibert, J.; Neese, F.
Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra
Angew. Chem., Int. Ed. 2017 56 , 14763-14769
doi.org/10.1002/anie.201708266
3. 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
4. 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
5. 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 ... 180.731 sec (= 3.012 min)
Startup calculation ... 10.474 sec (= 0.175 min) 5.8 %
SCF iterations ... 103.623 sec (= 1.727 min) 57.3 %
Property integrals ... 5.192 sec (= 0.087 min) 2.9 %
SCF Response ... 57.028 sec (= 0.950 min) 31.6 %
Property calculations ... 4.414 sec (= 0.074 min) 2.4 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 3 minutes 1 seconds 654 msec
Reference in New Issue View Git Blame Copy Permalink