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*****************
* O R C A *
*****************
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,#########################################, ''#####,
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,##################################################,,,,####,
,###########'''' ''''###############################
,#####'' ,,,,##########,,,, '''####''' '####
,##' ,,,,###########################,,, '##
' ,,###'''' '''############,,,
,,##'' '''############,,,, ,,,,,,###''
,#'' '''#######################'''
' ''''####''''
,#######, #######, ,#######, ##
,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
## ## ####### ## ,######, #####, #
'#, ,#' ## ## '#, ,#' ,# #, #, # #
'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
Program Version 6.1.0 - RELEASE -
(GIT: $679e74b$)
($2025-06-10 18:02:51 +0200$)
With contributions from (in alphabetic order):
[Max-Planck-Institut fuer Kohlenforschung]
Daniel Aravena : Magnetic Suceptibility
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Dmytro Bykov : pre 5.0 version of the SCF Hessian
Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Pauline Colinet : FMM embedding
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Ingolf Harden : AUTO-CI MPn and infrastructure
Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
Axel Koslowski : Symmetry handling
Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
Spencer Leger : CASSCF response
Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
Dimitrios Pantazis : SARC Basis sets
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
Petra Pikulova : Analytic Raman intensities
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Shashank Vittal Rao : ES-AILFT, MagRelax
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
Bernardo de Souza : ESD, SOC TD-DFT
Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
Van Anh Tran : RI-MP2 g-tensors
Willem Van den Heuvel : Paramagnetic NMR
Zikuan Wang : NOTCH, Electric field optimization
Frank Wennmohs : Technical directorship and infrastructure
Hang Xu : AUTO-CI-Response properties
[FACCTs GmbH]
Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
[Other institutions]
V. Asgeirsson : NEB
Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
Martin Brehm : Molecular dynamics
Ronald Cardenas : ETS/NOCV
Martina Colucci : COVALED
Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
Marvin Friede : D4 for Fr, Ra, Ac-Lr
Lars Goerigk : TD-DFT with DH, B97 family of functionals
Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
Waldemar Hujo : DFT-NL
H. Jonsson : NEB
Holger Kruse : gCP
Marcel Mueller : wB97X-3c, vDZP basis set
Hagen Neugebauer : wr2SCAN, Native XTB
Gianluca Regni : ADLD/ADEX
Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Frank Weinhold : gennbo (NPA and NBO analysis)
Simon Mueller : openCOSMO-RS
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
Liviu Ungur et al : ANISO software
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 7.0.0
For citations please refer to: https://libxc.gitlab.io
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Shared memory : Shared parallel matrices
BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED
Core in use : SapphireRapids
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Thu Jul 16 11:59:15 2026
* Host name: algochem-pc1
* Process ID: 24005
* Working dir.: /home/kilian/NMRProject/Vanilla/Caffeicacid
***********************************
***************************************
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 -4.243416 0.619282 -0.489289
C -3.769842 -0.628786 -0.195709
O -4.518598 -1.581181 -0.026411
C -2.302806 -0.699637 -0.107618
C -1.473104 0.363025 -0.294808
C -0.018791 0.376137 -0.223569
C 0.672586 1.589711 -0.448672
C 2.069585 1.658134 -0.390870
C 2.816304 0.506971 -0.104425
O 4.166398 0.545032 -0.042139
C 2.134626 -0.722480 0.124242
O 2.965813 -1.778558 0.393843
C 0.746630 -0.785592 0.065540
H -5.217979 0.513606 -0.513323
H -1.929602 -1.707408 0.128581
H -1.946183 1.331802 -0.527350
H 0.094021 2.498349 -0.673701
H 2.606675 2.601222 -0.565633
H 4.464366 -0.365268 0.168121
H 2.439508 -2.585459 0.538961
H 0.243805 -1.748901 0.246422
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -8.018894 1.170273 -0.924622
1 C 6.0000 0 12.011 -7.123969 -1.188233 -0.369836
2 O 8.0000 0 15.999 -8.538913 -2.987999 -0.049910
3 C 6.0000 0 12.011 -4.351673 -1.322122 -0.203369
4 C 6.0000 0 12.011 -2.783763 0.686018 -0.557106
5 C 6.0000 0 12.011 -0.035510 0.710796 -0.422484
6 C 6.0000 0 12.011 1.271003 3.004118 -0.847867
7 C 6.0000 0 12.011 3.910949 3.133419 -0.738637
8 C 6.0000 0 12.011 5.322043 0.958036 -0.197335
9 O 8.0000 0 15.999 7.873351 1.029961 -0.079631
10 C 6.0000 0 12.011 4.033859 -1.365289 0.234783
11 O 8.0000 0 15.999 5.604574 -3.360988 0.744255
12 C 6.0000 0 12.011 1.410926 -1.484554 0.123853
13 H 1.0000 0 1.008 -9.860551 0.970575 -0.970040
14 H 1.0000 0 1.008 -3.646419 -3.226534 0.242983
15 H 1.0000 0 1.008 -3.677753 2.516741 -0.996547
16 H 1.0000 0 1.008 0.177674 4.721195 -1.273110
17 H 1.0000 0 1.008 4.925902 4.915597 -1.068891
18 H 1.0000 0 1.008 8.436429 -0.690256 0.317703
19 H 1.0000 0 1.008 4.610002 -4.885809 1.018489
20 H 1.0000 0 1.008 0.460725 -3.304944 0.465670
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.366797454819 0.00000000 0.00000000
O 2 1 0 1.223255327544 121.90994928 0.00000000
C 2 1 3 1.471385236360 113.72138782 180.01756949
C 4 2 1 1.361137770818 124.18980671 0.08097808
C 5 4 2 1.456115799528 127.52534152 179.91152470
C 6 5 4 1.414720951359 119.21163483 180.07776539
C 7 6 5 1.399867488062 121.53768364 179.93690840
C 8 7 6 1.401719035882 119.99481827 0.00000000
O 9 8 7 1.352065824712 121.21394958 180.01869570
C 9 8 7 1.424262354334 119.12790717 0.00000000
O 11 9 8 1.370714146076 113.98036726 179.96349563
C 11 9 8 1.390669603236 120.67022878 0.00000000
H 1 2 3 0.980570288710 104.54960365 0.06673943
H 4 2 1 1.100306130883 113.27435246 180.02217518
H 5 4 2 1.102909061407 116.95553884 359.95299938
H 7 6 5 1.100453781451 118.94022475 359.96107241
H 8 7 6 1.099282834403 121.53032687 180.01063118
H 10 9 8 0.980632595126 106.68775678 180.05855528
H 12 11 9 0.974240940810 109.86676854 180.05387449
H 13 11 9 1.101596799210 119.23073314 180.00501073
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.582872870149 0.00000000 0.00000000
O 2 1 0 2.311617560918 121.90994928 0.00000000
C 2 1 3 2.780515134215 113.72138782 180.01756949
C 4 2 1 2.572177617383 124.18980671 0.08097808
C 5 4 2 2.751660080383 127.52534152 179.91152470
C 6 5 4 2.673435153989 119.21163483 180.07776539
C 7 6 5 2.645366176218 121.53768364 179.93690840
C 8 7 6 2.648865094522 119.99481827 0.00000000
O 9 8 7 2.555034123739 121.21394958 180.01869570
C 9 8 7 2.691465792546 119.12790717 0.00000000
O 11 9 8 2.590274343976 113.98036726 179.96349563
C 11 9 8 2.627984692885 120.67022878 0.00000000
H 1 2 3 1.853009300722 104.54960365 0.06673943
H 4 2 1 2.079277250843 113.27435246 180.02217518
H 5 4 2 2.084196076680 116.95553884 359.95299938
H 7 6 5 2.079556269981 118.94022475 359.96107241
H 8 7 6 2.077343500742 121.53032687 180.01063118
H 10 9 8 1.853127042785 106.68775678 180.05855528
H 12 11 9 1.841048566584 109.86676854 180.05387449
H 13 11 9 2.081716260511 119.23073314 180.00501073
---------------------
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 11O basis set group => 1
Atom 12C basis set group => 2
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
Atom 20H 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 11O basis set group => 1
Atom 12C basis set group => 2
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
Atom 20H 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 11O basis set group => 1
Atom 12C basis set group => 2
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
Atom 20H 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 11O basis set group => 1
Atom 12C basis set group => 2
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
Atom 20H 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 11O basis set group => 1
Atom 12C basis set group => 2
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
Atom 20H 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 ... 21
Number of basis functions ... 1449
Number of shells ... 445
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 ... 7449
# of shells in Aux-J ... 1667
Maximum angular momentum in Aux-J ... 5
Auxiliary J/K fitting basis ... AVAILABLE
# of basis functions in Aux-JK ... 7449
# of shells in Aux-JK ... 1667
Maximum angular momentum in Aux-JK ... 5
Auxiliary Correlation fitting basis ... AVAILABLE
# of basis functions in Aux-C ... 7449
# of shells in Aux-C ... 1667
Maximum angular momentum in Aux-C ... 5
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 445
=> 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 ... 99235
Shell pairs after pre-screening ... 58948
Total number of primitive shell pairs ... 189778
Primitive shell pairs kept ... 87678
la=0 lb=0: 8061 shell pairs
la=1 lb=0: 13566 shell pairs
la=1 lb=1: 5806 shell pairs
la=2 lb=0: 8238 shell pairs
la=2 lb=1: 7107 shell pairs
la=2 lb=2: 2198 shell pairs
la=3 lb=0: 4166 shell pairs
la=3 lb=1: 3633 shell pairs
la=3 lb=2: 2172 shell pairs
la=3 lb=3: 577 shell pairs
la=4 lb=0: 1280 shell pairs
la=4 lb=1: 1076 shell pairs
la=4 lb=2: 669 shell pairs
la=4 lb=3: 341 shell pairs
la=4 lb=4: 58 shell pairs
Checking whether 4 symmetric matrices of dimension 1449 fit in memory
:Max Core in MB = 4096.00
MB in use = 80.08
MB left = 4015.92
MB needed = 32.06
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.7 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 2.3 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 2.4 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 717.329876051201 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 3.795e-06
Time for diagonalization ... 0.225 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.159 sec
Total time needed ... 0.398 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 ... 109064
Total number of batches ... 1715
Average number of points per batch ... 63
Average number of grid points per atom ... 5194
Grids setup in 0.7 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 9.8 seconds
Maximum memory used throughout the entire STARTUP-calculation: 184.8 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 .... 7449
General Settings:
Integral files IntName .... orca_sscc
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 94
Basis Dimension Dim .... 1449
Nuclear Repulsion ENuc .... 717.3298760512 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 = 93.996820825
EX = -80.978567225
EC = -3.154781991
EX+EC = -84.133349216
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 ( 1.5 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
Finished Guess after 2.5 sec
Maximum memory used throughout the entire GUESS-calculation: 150.4 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -647.9130978155441198 0.00e+00 8.64e-04 4.95e-02 2.88e-01 0.700 8.9
Warning: op=0 Small HOMO/LUMO gap ( 0.096) - skipping pre-diagonalization
Will do a full diagonalization
2 -648.0801680611099300 -1.67e-01 5.90e-04 1.49e-02 8.31e-02 0.700 9.0
***Turning on AO-DIIS***
3 -648.1340526290160824 -5.39e-02 2.78e-04 7.60e-03 2.23e-02 0.700 8.1
4 -648.1671818735843544 -3.31e-02 4.61e-04 1.31e-02 1.13e-02 0.000 7.8
5 -648.2436635276800416 -7.65e-02 1.65e-04 5.25e-03 8.08e-03 0.000 8.9
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -648.2444501301739592 -7.87e-04 9.18e-05 3.12e-03 2.90e-03 8.6
*** Restarting incremental Fock matrix formation ***
7 -648.2445353025885879 -8.52e-05 9.07e-05 2.61e-03 5.06e-04 9.0
8 -648.2444976590967372 3.76e-05 2.45e-05 8.37e-04 1.67e-03 7.1
9 -648.2445493662750096 -5.17e-05 2.81e-05 7.11e-04 1.82e-04 7.4
10 -648.2445479571271107 1.41e-06 5.16e-06 1.63e-04 2.03e-04 7.5
11 -648.2445511523711730 -3.20e-06 1.19e-05 3.34e-04 1.05e-04 6.7
12 -648.2445510360988692 1.16e-07 4.43e-06 1.34e-04 1.25e-04 7.3
13 -648.2445512070167979 -1.71e-07 8.27e-06 1.98e-04 4.09e-05 6.4
14 -648.2445510034959852 2.04e-07 3.06e-06 9.57e-05 5.15e-05 6.8
15 -648.2445517730662914 -7.70e-07 6.83e-06 1.50e-04 1.21e-05 6.5
16 -648.2445515842290433 1.89e-07 1.12e-06 2.71e-05 2.40e-05 6.6
17 -648.2445511794470576 4.05e-07 7.47e-06 1.61e-04 4.78e-06 3.8
18 -648.2445514323445650 -2.53e-07 1.16e-06 6.46e-05 6.63e-06 4.1
19 -648.2445515421351274 -1.10e-07 5.69e-06 1.21e-04 3.63e-06 3.9
20 -648.2445514079787472 1.34e-07 1.11e-06 2.60e-05 5.09e-06 5.5
21 -648.2445513544943196 5.35e-08 2.03e-06 4.87e-05 1.06e-06 4.5
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 21 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -648.24455154813620 Eh -17639.63103 eV
Components:
Nuclear Repulsion : 717.32987605120059 Eh 19519.53828 eV
Electronic Energy : -1365.57442759933701 Eh -37159.16931 eV
One Electron Energy: -2306.82957647738704 Eh -62772.02404 eV
Two Electron Energy: 941.25514887805014 Eh 25612.85473 eV
Virial components:
Potential Energy : -1293.62706872421404 Eh -35201.38214 eV
Kinetic Energy : 645.38251717607795 Eh 17561.75111 eV
Virial Ratio : 2.00443463263396
DFT components:
N(Alpha) : 47.000053825547 electrons
N(Beta) : 47.000053825547 electrons
N(Total) : 94.000107651094 electrons
E(X) : -82.227016967836 Eh
E(C) : -3.158531877501 Eh
E(XC) : -85.385548845336 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -5.3484e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.8719e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.0334e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.9033e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.0577e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.2517e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.818119 -512.0671
1 2.0000 -18.803846 -511.6787
2 2.0000 -18.790933 -511.3273
3 2.0000 -18.731241 -509.7030
4 2.0000 -10.004367 -272.2327
5 2.0000 -9.971782 -271.3460
6 2.0000 -9.969714 -271.2897
7 2.0000 -9.917722 -269.8749
8 2.0000 -9.917188 -269.8604
9 2.0000 -9.914687 -269.7923
10 2.0000 -9.909187 -269.6427
11 2.0000 -9.907123 -269.5865
12 2.0000 -9.902521 -269.4613
13 2.0000 -1.017212 -27.6797
14 2.0000 -1.006277 -27.3822
15 2.0000 -0.988787 -26.9063
16 2.0000 -0.918508 -24.9939
17 2.0000 -0.795878 -21.6569
18 2.0000 -0.736292 -20.0355
19 2.0000 -0.693223 -18.8635
20 2.0000 -0.682811 -18.5802
21 2.0000 -0.610560 -16.6142
22 2.0000 -0.600330 -16.3358
23 2.0000 -0.553802 -15.0697
24 2.0000 -0.524739 -14.2789
25 2.0000 -0.518264 -14.1027
26 2.0000 -0.507241 -13.8027
27 2.0000 -0.456328 -12.4173
28 2.0000 -0.439189 -11.9510
29 2.0000 -0.430641 -11.7184
30 2.0000 -0.412351 -11.2207
31 2.0000 -0.409041 -11.1306
32 2.0000 -0.404095 -10.9960
33 2.0000 -0.394835 -10.7440
34 2.0000 -0.384336 -10.4583
35 2.0000 -0.367487 -9.9998
36 2.0000 -0.356114 -9.6903
37 2.0000 -0.350125 -9.5274
38 2.0000 -0.343817 -9.3557
39 2.0000 -0.330508 -8.9936
40 2.0000 -0.330411 -8.9909
41 2.0000 -0.318638 -8.6706
42 2.0000 -0.277415 -7.5489
43 2.0000 -0.264581 -7.1996
44 2.0000 -0.232814 -6.3352
45 2.0000 -0.230233 -6.2650
46 2.0000 -0.201925 -5.4947
47 0.0000 -0.102899 -2.8000
48 0.0000 -0.054617 -1.4862
49 0.0000 -0.043797 -1.1918
50 0.0000 -0.022478 -0.6117
51 0.0000 -0.012470 -0.3393
52 0.0000 -0.006713 -0.1827
53 0.0000 0.000521 0.0142
54 0.0000 0.015256 0.4151
55 0.0000 0.027330 0.7437
56 0.0000 0.029842 0.8120
57 0.0000 0.038183 1.0390
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 O : -0.366705
1 C : 0.445490
2 O : -0.440173
3 C : -0.168613
4 C : -0.035403
5 C : 0.032731
6 C : -0.082437
7 C : -0.121695
8 C : 0.165671
9 O : -0.355312
10 C : 0.179765
11 O : -0.385715
12 C : -0.095774
13 H : 0.257052
14 H : 0.089308
15 H : 0.099732
16 H : 0.100544
17 H : 0.113341
18 H : 0.271198
19 H : 0.251537
20 H : 0.045459
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 O s : 3.791206 s : 3.791206
pz : 1.731581 p : 4.538063
px : 1.330176
py : 1.476307
dz2 : 0.004733 d : 0.034717
dxz : 0.001751
dyz : 0.008133
dx2y2 : 0.012459
dxy : 0.007640
f0 : 0.000390 f : 0.002522
f+1 : 0.000378
f-1 : 0.000447
f+2 : 0.000248
f-2 : 0.000212
f+3 : 0.000477
f-3 : 0.000369
g0 : 0.000015 g : 0.000197
g+1 : 0.000003
g-1 : 0.000020
g+2 : 0.000022
g-2 : 0.000009
g+3 : 0.000024
g-3 : 0.000009
g+4 : 0.000054
g-4 : 0.000041
1 C s : 2.985138 s : 2.985138
pz : 0.782506 p : 2.319211
px : 0.834402
py : 0.702304
dz2 : 0.013358 d : 0.229216
dxz : 0.036187
dyz : 0.051844
dx2y2 : 0.091631
dxy : 0.036196
f0 : 0.002032 f : 0.019371
f+1 : 0.001231
f-1 : 0.001843
f+2 : 0.001960
f-2 : 0.002690
f+3 : 0.003138
f-3 : 0.006477
g0 : 0.000085 g : 0.001574
g+1 : 0.000078
g-1 : 0.000134
g+2 : 0.000088
g-2 : 0.000143
g+3 : 0.000214
g-3 : 0.000071
g+4 : 0.000357
g-4 : 0.000404
2 O s : 3.894772 s : 3.894772
pz : 1.422857 p : 4.505933
px : 1.591197
py : 1.491879
dz2 : 0.004077 d : 0.036370
dxz : 0.005440
dyz : 0.008751
dx2y2 : 0.008431
dxy : 0.009671
f0 : 0.000343 f : 0.002888
f+1 : 0.000144
f-1 : 0.000217
f+2 : 0.000106
f-2 : 0.000718
f+3 : 0.000573
f-3 : 0.000788
g0 : 0.000014 g : 0.000210
g+1 : 0.000016
g-1 : 0.000026
g+2 : 0.000007
g-2 : 0.000023
g+3 : 0.000032
g-3 : 0.000012
g+4 : 0.000034
g-4 : 0.000047
3 C s : 3.204471 s : 3.204471
pz : 1.011711 p : 2.864659
px : 0.870132
py : 0.982815
dz2 : 0.008392 d : 0.091319
dxz : 0.016322
dyz : 0.011110
dx2y2 : 0.034919
dxy : 0.020577
f0 : 0.001239 f : 0.007691
f+1 : 0.000795
f-1 : 0.000719
f+2 : 0.000624
f-2 : 0.000720
f+3 : 0.001362
f-3 : 0.002233
g0 : 0.000016 g : 0.000474
g+1 : 0.000024
g-1 : 0.000025
g+2 : 0.000022
g-2 : 0.000033
g+3 : 0.000079
g-3 : 0.000019
g+4 : 0.000124
g-4 : 0.000133
4 C s : 3.196952 s : 3.196952
pz : 0.886219 p : 2.720108
px : 0.877269
py : 0.956620
dz2 : 0.007247 d : 0.109825
dxz : 0.027067
dyz : 0.009969
dx2y2 : 0.029186
dxy : 0.036356
f0 : 0.001191 f : 0.008034
f+1 : 0.000756
f-1 : 0.000683
f+2 : 0.000785
f-2 : 0.000825
f+3 : 0.001408
f-3 : 0.002387
g0 : 0.000015 g : 0.000483
g+1 : 0.000037
g-1 : 0.000025
g+2 : 0.000022
g-2 : 0.000034
g+3 : 0.000082
g-3 : 0.000014
g+4 : 0.000120
g-4 : 0.000134
5 C s : 3.183307 s : 3.183307
pz : 0.957868 p : 2.616833
px : 0.812736
py : 0.846229
dz2 : 0.010078 d : 0.155551
dxz : 0.026478
dyz : 0.025753
dx2y2 : 0.044554
dxy : 0.048688
f0 : 0.001555 f : 0.011036
f+1 : 0.001015
f-1 : 0.001032
f+2 : 0.000905
f-2 : 0.001204
f+3 : 0.001436
f-3 : 0.003889
g0 : 0.000024 g : 0.000542
g+1 : 0.000032
g-1 : 0.000030
g+2 : 0.000029
g-2 : 0.000044
g+3 : 0.000100
g-3 : 0.000014
g+4 : 0.000138
g-4 : 0.000131
6 C s : 3.157526 s : 3.157526
pz : 0.947101 p : 2.806576
px : 0.916400
py : 0.943074
dz2 : 0.006912 d : 0.109400
dxz : 0.023751
dyz : 0.012046
dx2y2 : 0.023787
dxy : 0.042904
f0 : 0.001293 f : 0.008445
f+1 : 0.000770
f-1 : 0.000848
f+2 : 0.001118
f-2 : 0.000664
f+3 : 0.001202
f-3 : 0.002550
g0 : 0.000016 g : 0.000491
g+1 : 0.000038
g-1 : 0.000022
g+2 : 0.000031
g-2 : 0.000028
g+3 : 0.000090
g-3 : 0.000006
g+4 : 0.000127
g-4 : 0.000133
7 C s : 3.165424 s : 3.165424
pz : 0.989152 p : 2.861948
px : 0.922737
py : 0.950059
dz2 : 0.007357 d : 0.085558
dxz : 0.021778
dyz : 0.009898
dx2y2 : 0.015778
dxy : 0.030749
f0 : 0.001278 f : 0.008267
f+1 : 0.000867
f-1 : 0.000973
f+2 : 0.001061
f-2 : 0.000644
f+3 : 0.001230
f-3 : 0.002214
g0 : 0.000019 g : 0.000498
g+1 : 0.000035
g-1 : 0.000017
g+2 : 0.000030
g-2 : 0.000034
g+3 : 0.000090
g-3 : 0.000010
g+4 : 0.000129
g-4 : 0.000135
8 C s : 3.090121 s : 3.090121
pz : 0.949324 p : 2.571203
px : 0.712851
py : 0.909027
dz2 : 0.010122 d : 0.156853
dxz : 0.050069
dyz : 0.022647
dx2y2 : 0.012788
dxy : 0.061227
f0 : 0.002136 f : 0.015213
f+1 : 0.001322
f-1 : 0.001291
f+2 : 0.002532
f-2 : 0.001106
f+3 : 0.001754
f-3 : 0.005072
g0 : 0.000042 g : 0.000939
g+1 : 0.000125
g-1 : 0.000027
g+2 : 0.000081
g-2 : 0.000062
g+3 : 0.000138
g-3 : 0.000014
g+4 : 0.000240
g-4 : 0.000209
9 O s : 3.798456 s : 3.798456
pz : 1.736313 p : 4.515243
px : 1.312391
py : 1.466539
dz2 : 0.004023 d : 0.038550
dxz : 0.010078
dyz : 0.002568
dx2y2 : 0.013397
dxy : 0.008484
f0 : 0.000525 f : 0.002843
f+1 : 0.000468
f-1 : 0.000264
f+2 : 0.000465
f-2 : 0.000063
f+3 : 0.000472
f-3 : 0.000585
g0 : 0.000011 g : 0.000221
g+1 : 0.000028
g-1 : 0.000008
g+2 : 0.000025
g-2 : 0.000005
g+3 : 0.000030
g-3 : 0.000004
g+4 : 0.000046
g-4 : 0.000065
10 C s : 3.090292 s : 3.090292
pz : 0.974799 p : 2.570832
px : 0.826484
py : 0.769549
dz2 : 0.010728 d : 0.143063
dxz : 0.033915
dyz : 0.029191
dx2y2 : 0.035676
dxy : 0.033553
f0 : 0.002050 f : 0.015141
f+1 : 0.001299
f-1 : 0.001528
f+2 : 0.001394
f-2 : 0.002184
f+3 : 0.001844
f-3 : 0.004844
g0 : 0.000058 g : 0.000907
g+1 : 0.000069
g-1 : 0.000068
g+2 : 0.000046
g-2 : 0.000086
g+3 : 0.000136
g-3 : 0.000032
g+4 : 0.000215
g-4 : 0.000198
11 O s : 3.783943 s : 3.783943
pz : 1.770275 p : 4.560167
px : 1.542332
py : 1.247560
dz2 : 0.004545 d : 0.038393
dxz : 0.005837
dyz : 0.006040
dx2y2 : 0.007535
dxy : 0.014436
f0 : 0.000475 f : 0.002999
f+1 : 0.000320
f-1 : 0.000577
f+2 : 0.000145
f-2 : 0.000444
f+3 : 0.000553
f-3 : 0.000484
g0 : 0.000014 g : 0.000213
g+1 : 0.000013
g-1 : 0.000013
g+2 : 0.000003
g-2 : 0.000028
g+3 : 0.000029
g-3 : 0.000010
g+4 : 0.000047
g-4 : 0.000055
12 C s : 3.185132 s : 3.185132
pz : 0.996379 p : 2.818954
px : 0.883521
py : 0.939054
dz2 : 0.008445 d : 0.082879
dxz : 0.021522
dyz : 0.009842
dx2y2 : 0.021942
dxy : 0.021129
f0 : 0.001325 f : 0.008316
f+1 : 0.000836
f-1 : 0.000955
f+2 : 0.001086
f-2 : 0.000715
f+3 : 0.001269
f-3 : 0.002130
g0 : 0.000019 g : 0.000491
g+1 : 0.000040
g-1 : 0.000018
g+2 : 0.000031
g-2 : 0.000029
g+3 : 0.000087
g-3 : 0.000011
g+4 : 0.000121
g-4 : 0.000136
13 H s : 0.652081 s : 0.652081
pz : 0.034521 p : 0.081293
px : 0.022387
py : 0.024385
dz2 : 0.000522 d : 0.009320
dxz : 0.003867
dyz : 0.000223
dx2y2 : 0.001609
dxy : 0.003099
f0 : 0.000036 f : 0.000253
f+1 : 0.000026
f-1 : 0.000006
f+2 : 0.000059
f-2 : 0.000002
f+3 : 0.000045
f-3 : 0.000078
14 H s : 0.858070 s : 0.858070
pz : 0.018128 p : 0.048528
px : 0.015537
py : 0.014863
dz2 : 0.000393 d : 0.004062
dxz : 0.000221
dyz : 0.001317
dx2y2 : 0.001006
dxy : 0.001125
f0 : 0.000004 f : 0.000031
f+1 : 0.000001
f-1 : 0.000006
f+2 : 0.000006
f-2 : 0.000004
f+3 : 0.000003
f-3 : 0.000008
15 H s : 0.850269 s : 0.850269
pz : 0.015002 p : 0.045879
px : 0.016613
py : 0.014264
dz2 : 0.000356 d : 0.004091
dxz : 0.000367
dyz : 0.001060
dx2y2 : 0.001283
dxy : 0.001024
f0 : 0.000003 f : 0.000029
f+1 : 0.000001
f-1 : 0.000004
f+2 : 0.000004
f-2 : 0.000004
f+3 : 0.000002
f-3 : 0.000010
16 H s : 0.851586 s : 0.851586
pz : 0.018340 p : 0.044075
px : 0.013128
py : 0.012608
dz2 : 0.000342 d : 0.003767
dxz : 0.000449
dyz : 0.000956
dx2y2 : 0.001331
dxy : 0.000689
f0 : 0.000004 f : 0.000028
f+1 : 0.000002
f-1 : 0.000004
f+2 : 0.000002
f-2 : 0.000006
f+3 : 0.000001
f-3 : 0.000009
17 H s : 0.841353 s : 0.841353
pz : 0.017042 p : 0.041542
px : 0.011612
py : 0.012888
dz2 : 0.000287 d : 0.003736
dxz : 0.000422
dyz : 0.001035
dx2y2 : 0.001228
dxy : 0.000764
f0 : 0.000005 f : 0.000029
f+1 : 0.000001
f-1 : 0.000003
f+2 : 0.000003
f-2 : 0.000007
f+3 : 0.000001
f-3 : 0.000009
18 H s : 0.623938 s : 0.623938
pz : 0.038130 p : 0.094423
px : 0.023978
py : 0.032316
dz2 : 0.001018 d : 0.010193
dxz : 0.000846
dyz : 0.003217
dx2y2 : 0.002289
dxy : 0.002822
f0 : 0.000031 f : 0.000249
f+1 : 0.000010
f-1 : 0.000043
f+2 : 0.000033
f-2 : 0.000029
f+3 : 0.000042
f-3 : 0.000062
19 H s : 0.649793 s : 0.649793
pz : 0.039703 p : 0.088085
px : 0.025421
py : 0.022961
dz2 : 0.000794 d : 0.010322
dxz : 0.001348
dyz : 0.003278
dx2y2 : 0.003016
dxy : 0.001886
f0 : 0.000037 f : 0.000264
f+1 : 0.000013
f-1 : 0.000032
f+2 : 0.000017
f-2 : 0.000051
f+3 : 0.000042
f-3 : 0.000071
20 H s : 0.899049 s : 0.899049
pz : 0.019367 p : 0.051285
px : 0.016784
py : 0.015133
dz2 : 0.000377 d : 0.004173
dxz : 0.000442
dyz : 0.001118
dx2y2 : 0.001263
dxy : 0.000973
f0 : 0.000005 f : 0.000034
f+1 : 0.000002
f-1 : 0.000004
f+2 : 0.000003
f-2 : 0.000007
f+3 : 0.000003
f-3 : 0.000010
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 O : 0.577903
1 C : -0.602746
2 O : 0.219318
3 C : 0.101200
4 C : 0.117846
5 C : -0.106391
6 C : 0.111513
7 C : 0.117107
8 C : -0.231510
9 O : 0.605103
10 C : -0.222786
11 O : 0.592537
12 C : 0.126279
13 H : -0.331073
14 H : -0.087195
15 H : -0.072931
16 H : -0.077819
17 H : -0.076492
18 H : -0.349205
19 H : -0.327167
20 H : -0.083489
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 O s : 3.065710 s : 3.065710
pz : 1.476494 p : 4.170204
px : 1.283269
py : 1.410442
dz2 : 0.022176 d : 0.167841
dxz : 0.007813
dyz : 0.030411
dx2y2 : 0.061655
dxy : 0.045786
f0 : 0.001267 f : 0.017257
f+1 : 0.001064
f-1 : 0.001647
f+2 : 0.002095
f-2 : 0.001127
f+3 : 0.004500
f-3 : 0.005557
g0 : 0.000080 g : 0.001084
g+1 : 0.000095
g-1 : 0.000096
g+2 : 0.000135
g-2 : 0.000088
g+3 : 0.000124
g-3 : 0.000104
g+4 : 0.000318
g-4 : 0.000044
1 C s : 2.613469 s : 2.613469
pz : 0.711803 p : 2.596219
px : 0.970285
py : 0.914131
dz2 : 0.105229 d : 1.187156
dxz : 0.138286
dyz : 0.211229
dx2y2 : 0.412402
dxy : 0.320010
f0 : 0.010193 f : 0.191376
f+1 : 0.009683
f-1 : 0.015298
f+2 : 0.018028
f-2 : 0.029497
f+3 : 0.037760
f-3 : 0.070915
g0 : 0.001154 g : 0.014526
g+1 : 0.001025
g-1 : 0.002039
g+2 : 0.001453
g-2 : 0.001522
g+3 : 0.001207
g-3 : 0.000761
g+4 : 0.002409
g-4 : 0.002956
2 O s : 3.288100 s : 3.288100
pz : 1.306477 p : 4.334008
px : 1.527738
py : 1.499792
dz2 : 0.015597 d : 0.140202
dxz : 0.012862
dyz : 0.022118
dx2y2 : 0.046488
dxy : 0.043137
f0 : 0.001456 f : 0.016772
f+1 : 0.001000
f-1 : 0.001462
f+2 : 0.000660
f-2 : 0.002530
f+3 : 0.003769
f-3 : 0.005896
g0 : 0.000081 g : 0.001600
g+1 : 0.000079
g-1 : 0.000138
g+2 : 0.000071
g-2 : 0.000150
g+3 : 0.000180
g-3 : 0.000077
g+4 : 0.000328
g-4 : 0.000496
3 C s : 2.607755 s : 2.607755
pz : 0.821935 p : 2.764858
px : 0.962149
py : 0.980774
dz2 : 0.042548 d : 0.477255
dxz : 0.065873
dyz : 0.040305
dx2y2 : 0.187062
dxy : 0.141467
f0 : 0.003446 f : 0.046431
f+1 : 0.004196
f-1 : 0.002591
f+2 : 0.004673
f-2 : 0.004842
f+3 : 0.009583
f-3 : 0.017102
g0 : 0.000151 g : 0.002500
g+1 : 0.000273
g-1 : 0.000224
g+2 : 0.000303
g-2 : 0.000252
g+3 : 0.000205
g-3 : 0.000098
g+4 : 0.000375
g-4 : 0.000619
4 C s : 2.600517 s : 2.600517
pz : 0.741595 p : 2.695592
px : 0.975423
py : 0.978574
dz2 : 0.041258 d : 0.533790
dxz : 0.104903
dyz : 0.045789
dx2y2 : 0.174567
dxy : 0.167273
f0 : 0.003108 f : 0.049666
f+1 : 0.004210
f-1 : 0.002568
f+2 : 0.006069
f-2 : 0.005860
f+3 : 0.009109
f-3 : 0.018742
g0 : 0.000143 g : 0.002590
g+1 : 0.000409
g-1 : 0.000236
g+2 : 0.000280
g-2 : 0.000286
g+3 : 0.000176
g-3 : 0.000087
g+4 : 0.000320
g-4 : 0.000653
5 C s : 2.587549 s : 2.587549
pz : 0.814775 p : 2.759801
px : 0.964614
py : 0.980411
dz2 : 0.061051 d : 0.687091
dxz : 0.095477
dyz : 0.107398
dx2y2 : 0.216555
dxy : 0.206609
f0 : 0.004484 f : 0.068733
f+1 : 0.004918
f-1 : 0.004295
f+2 : 0.007419
f-2 : 0.009638
f+3 : 0.009701
f-3 : 0.028278
g0 : 0.000231 g : 0.003217
g+1 : 0.000347
g-1 : 0.000310
g+2 : 0.000305
g-2 : 0.000371
g+3 : 0.000289
g-3 : 0.000143
g+4 : 0.000613
g-4 : 0.000609
6 C s : 2.593831 s : 2.593831
pz : 0.782585 p : 2.715002
px : 0.981885
py : 0.950533
dz2 : 0.042113 d : 0.525691
dxz : 0.095037
dyz : 0.049410
dx2y2 : 0.150439
dxy : 0.188692
f0 : 0.003216 f : 0.051440
f+1 : 0.003854
f-1 : 0.003238
f+2 : 0.008692
f-2 : 0.004348
f+3 : 0.008298
f-3 : 0.019794
g0 : 0.000136 g : 0.002523
g+1 : 0.000408
g-1 : 0.000204
g+2 : 0.000300
g-2 : 0.000295
g+3 : 0.000195
g-3 : 0.000060
g+4 : 0.000415
g-4 : 0.000510
7 C s : 2.596187 s : 2.596187
pz : 0.808321 p : 2.738952
px : 0.984046
py : 0.946586
dz2 : 0.044216 d : 0.494624
dxz : 0.087914
dyz : 0.043053
dx2y2 : 0.139666
dxy : 0.179774
f0 : 0.003171 f : 0.050563
f+1 : 0.003906
f-1 : 0.003646
f+2 : 0.007882
f-2 : 0.005162
f+3 : 0.008768
f-3 : 0.018028
g0 : 0.000174 g : 0.002567
g+1 : 0.000385
g-1 : 0.000183
g+2 : 0.000262
g-2 : 0.000338
g+3 : 0.000204
g-3 : 0.000093
g+4 : 0.000356
g-4 : 0.000572
8 C s : 2.583737 s : 2.583737
pz : 0.803279 p : 2.644614
px : 0.843941
py : 0.997394
dz2 : 0.079367 d : 0.874343
dxz : 0.182293
dyz : 0.096459
dx2y2 : 0.255827
dxy : 0.260397
f0 : 0.008187 f : 0.121012
f+1 : 0.011433
f-1 : 0.005329
f+2 : 0.023007
f-2 : 0.009104
f+3 : 0.020015
f-3 : 0.043938
g0 : 0.000475 g : 0.007804
g+1 : 0.001512
g-1 : 0.000294
g+2 : 0.000973
g-2 : 0.000635
g+3 : 0.000732
g-3 : 0.000172
g+4 : 0.001502
g-4 : 0.001509
9 O s : 3.050122 s : 3.050122
pz : 1.480281 p : 4.145358
px : 1.283700
py : 1.381376
dz2 : 0.016881 d : 0.179637
dxz : 0.045575
dyz : 0.003902
dx2y2 : 0.052646
dxy : 0.060632
f0 : 0.002064 f : 0.018566
f+1 : 0.001421
f-1 : 0.000777
f+2 : 0.003347
f-2 : 0.000312
f+3 : 0.003755
f-3 : 0.006890
g0 : 0.000059 g : 0.001214
g+1 : 0.000222
g-1 : 0.000048
g+2 : 0.000137
g-2 : 0.000095
g+3 : 0.000206
g-3 : 0.000034
g+4 : 0.000030
g-4 : 0.000383
10 C s : 2.582298 s : 2.582298
pz : 0.821432 p : 2.655091
px : 0.972925
py : 0.860734
dz2 : 0.080407 d : 0.858525
dxz : 0.146663
dyz : 0.130063
dx2y2 : 0.226596
dxy : 0.274795
f0 : 0.007566 f : 0.119460
f+1 : 0.008554
f-1 : 0.009303
f+2 : 0.011360
f-2 : 0.021000
f+3 : 0.019008
f-3 : 0.042668
g0 : 0.000619 g : 0.007412
g+1 : 0.000844
g-1 : 0.000739
g+2 : 0.000446
g-2 : 0.001100
g+3 : 0.000672
g-3 : 0.000376
g+4 : 0.001375
g-4 : 0.001241
11 O s : 3.040410 s : 3.040410
pz : 1.508161 p : 4.159357
px : 1.429096
py : 1.222101
dz2 : 0.020920 d : 0.188872
dxz : 0.021504
dyz : 0.030596
dx2y2 : 0.055414
dxy : 0.060438
f0 : 0.001749 f : 0.017647
f+1 : 0.000959
f-1 : 0.001931
f+2 : 0.000683
f-2 : 0.002758
f+3 : 0.003980
f-3 : 0.005588
g0 : 0.000088 g : 0.001177
g+1 : 0.000089
g-1 : 0.000129
g+2 : 0.000062
g-2 : 0.000205
g+3 : 0.000185
g-3 : 0.000076
g+4 : 0.000082
g-4 : 0.000262
12 C s : 2.587507 s : 2.587507
pz : 0.816245 p : 2.734155
px : 0.969238
py : 0.948672
dz2 : 0.046069 d : 0.498112
dxz : 0.094051
dyz : 0.042751
dx2y2 : 0.159111
dxy : 0.156129
f0 : 0.003233 f : 0.051375
f+1 : 0.004132
f-1 : 0.003595
f+2 : 0.008561
f-2 : 0.005086
f+3 : 0.008825
f-3 : 0.017943
g0 : 0.000168 g : 0.002572
g+1 : 0.000427
g-1 : 0.000173
g+2 : 0.000291
g-2 : 0.000293
g+3 : 0.000209
g-3 : 0.000101
g+4 : 0.000350
g-4 : 0.000560
13 H s : 0.678111 s : 0.678111
pz : 0.123813 p : 0.461028
px : 0.223949
py : 0.113266
dz2 : 0.014954 d : 0.181620
dxz : 0.061288
dyz : 0.001208
dx2y2 : 0.043358
dxy : 0.060812
f0 : 0.001404 f : 0.010315
f+1 : 0.001187
f-1 : 0.000215
f+2 : 0.002281
f-2 : 0.000100
f+3 : 0.002026
f-3 : 0.003102
14 H s : 0.787276 s : 0.787276
pz : 0.068275 p : 0.237119
px : 0.063787
py : 0.105058
dz2 : 0.006121 d : 0.061130
dxz : 0.002980
dyz : 0.017208
dx2y2 : 0.016733
dxy : 0.018089
f0 : 0.000160 f : 0.001669
f+1 : 0.000052
f-1 : 0.000242
f+2 : 0.000235
f-2 : 0.000172
f+3 : 0.000333
f-3 : 0.000475
15 H s : 0.773540 s : 0.773540
pz : 0.059226 p : 0.236942
px : 0.073475
py : 0.104240
dz2 : 0.005890 d : 0.060814
dxz : 0.003988
dyz : 0.014414
dx2y2 : 0.019603
dxy : 0.016919
f0 : 0.000143 f : 0.001636
f+1 : 0.000066
f-1 : 0.000205
f+2 : 0.000176
f-2 : 0.000200
f+3 : 0.000291
f-3 : 0.000554
16 H s : 0.787488 s : 0.787488
pz : 0.067933 p : 0.229224
px : 0.068685
py : 0.092605
dz2 : 0.005706 d : 0.059458
dxz : 0.005993
dyz : 0.013225
dx2y2 : 0.020108
dxy : 0.014427
f0 : 0.000157 f : 0.001649
f+1 : 0.000089
f-1 : 0.000183
f+2 : 0.000116
f-2 : 0.000277
f+3 : 0.000281
f-3 : 0.000546
17 H s : 0.789449 s : 0.789449
pz : 0.066585 p : 0.225610
px : 0.063795
py : 0.095230
dz2 : 0.005216 d : 0.059773
dxz : 0.005300
dyz : 0.014702
dx2y2 : 0.019365
dxy : 0.015190
f0 : 0.000182 f : 0.001660
f+1 : 0.000074
f-1 : 0.000172
f+2 : 0.000126
f-2 : 0.000268
f+3 : 0.000278
f-3 : 0.000560
18 H s : 0.660220 s : 0.660220
pz : 0.137879 p : 0.496993
px : 0.107560
py : 0.251554
dz2 : 0.019792 d : 0.181770
dxz : 0.008561
dyz : 0.053683
dx2y2 : 0.053477
dxy : 0.046257
f0 : 0.001106 f : 0.010222
f+1 : 0.000297
f-1 : 0.001688
f+2 : 0.001549
f-2 : 0.001013
f+3 : 0.001916
f-3 : 0.002653
19 H s : 0.670866 s : 0.670866
pz : 0.133775 p : 0.465520
px : 0.164444
py : 0.167301
dz2 : 0.017098 d : 0.180257
dxz : 0.019999
dyz : 0.044181
dx2y2 : 0.048801
dxy : 0.050179
f0 : 0.001319 f : 0.010524
f+1 : 0.000566
f-1 : 0.001156
f+2 : 0.000562
f-2 : 0.002053
f+3 : 0.001919
f-3 : 0.002949
20 H s : 0.782456 s : 0.782456
pz : 0.069374 p : 0.238677
px : 0.071682
py : 0.097621
dz2 : 0.005419 d : 0.060694
dxz : 0.005006
dyz : 0.015478
dx2y2 : 0.019154
dxy : 0.015638
f0 : 0.000184 f : 0.001662
f+1 : 0.000073
f-1 : 0.000179
f+2 : 0.000143
f-2 : 0.000257
f+3 : 0.000269
f-3 : 0.000557
*****************************
* 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 8.3667 8.0000 -0.3667 2.1122 2.1122 -0.0000
1 C 5.5545 6.0000 0.4455 4.0883 4.0883 -0.0000
2 O 8.4402 8.0000 -0.4402 2.0377 2.0377 -0.0000
3 C 6.1686 6.0000 -0.1686 3.9384 3.9384 -0.0000
4 C 6.0354 6.0000 -0.0354 3.9457 3.9457 0.0000
5 C 5.9673 6.0000 0.0327 3.9139 3.9139 0.0000
6 C 6.0824 6.0000 -0.0824 4.0147 4.0147 -0.0000
7 C 6.1217 6.0000 -0.1217 3.9607 3.9607 -0.0000
8 C 5.8343 6.0000 0.1657 4.0314 4.0314 -0.0000
9 O 8.3553 8.0000 -0.3553 2.1482 2.1482 0.0000
10 C 5.8202 6.0000 0.1798 3.9404 3.9404 -0.0000
11 O 8.3857 8.0000 -0.3857 2.1241 2.1241 -0.0000
12 C 6.0958 6.0000 -0.0958 3.9307 3.9307 -0.0000
13 H 0.7429 1.0000 0.2571 1.0320 1.0320 0.0000
14 H 0.9107 1.0000 0.0893 1.0508 1.0508 -0.0000
15 H 0.9003 1.0000 0.0997 1.0408 1.0408 0.0000
16 H 0.8995 1.0000 0.1005 1.0305 1.0305 -0.0000
17 H 0.8867 1.0000 0.1133 1.0249 1.0249 0.0000
18 H 0.7288 1.0000 0.2712 1.0204 1.0204 0.0000
19 H 0.7485 1.0000 0.2515 1.0265 1.0265 -0.0000
20 H 0.9545 1.0000 0.0455 1.0581 1.0581 -0.0000
Mayer bond orders larger than 0.100000
B( 0-O , 1-C ) : 1.1070 B( 0-O , 13-H ) : 0.9337 B( 1-C , 2-O ) : 1.8174
B( 1-C , 3-C ) : 1.0794 B( 3-C , 4-C ) : 1.6665 B( 3-C , 14-H ) : 0.9979
B( 4-C , 5-C ) : 1.0855 B( 4-C , 15-H ) : 0.9908 B( 5-C , 6-C ) : 1.3563
B( 5-C , 12-C ) : 1.2962 B( 6-C , 7-C ) : 1.4240 B( 6-C , 16-H ) : 0.9893
B( 7-C , 8-C ) : 1.3716 B( 7-C , 17-H ) : 0.9815 B( 8-C , 9-O ) : 1.0942
B( 8-C , 10-C ) : 1.3468 B( 9-O , 18-H ) : 0.9412 B( 10-C , 11-O ) : 1.0240
B( 10-C , 12-C ) : 1.4344 B( 11-O , 19-H ) : 0.9665 B( 12-C , 20-H ) : 1.0150
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 2 min 30 sec
Total time .... 150.637 sec
Sum of individual times .... 146.466 sec ( 97.2%)
SCF preparation .... 0.844 sec ( 0.6%)
Fock matrix formation .... 130.504 sec ( 86.6%)
Startup .... 0.416 sec ( 0.3% of F)
Split-RI-J .... 108.565 sec ( 83.2% of F)
XC integration .... 23.826 sec ( 18.3% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 3.077 sec ( 12.9% of XC)
Density eval. .... 7.464 sec ( 31.3% of XC)
XC-Functional eval. .... 0.106 sec ( 0.4% of XC)
XC-Potential eval. .... 10.334 sec ( 43.4% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 1.526 sec ( 1.0%)
Total Energy calculation .... 0.642 sec ( 0.4%)
Population analysis .... 0.316 sec ( 0.2%)
Orbital Transformation .... 1.231 sec ( 0.8%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 5.560 sec ( 3.7%)
SOSCF solution .... 5.842 sec ( 3.9%)
Finished LeanSCF after 150.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 195.0 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY INTEGRAL CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 21
Number of basis functions ... 1449
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 ( 21 nuclei)
Choice of electric origin ... Center of mass
Position of electric origin ... ( -0.1553, -0.1539, -0.2387)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000)
Calculating integrals ... Electric Dipole (Length) done ( 0.2 sec)
Calculating integrals ... Nucleus-Orbit integrals done ( 3.1 sec)
Calculating integrals ... SD/FC/EFG integrals done ( 2.4 sec)
Property integrals calculated in 5.6 sec
Maximum memory used throughout the entire PROPINT-calculation: 204.4 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -648.244551548136
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF RESPONSE CALCULATION
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 21
Number of basis functions ... 1449
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 ... -0.155269 -0.153922 -0.238727
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Nuclear geometric perturbations ... NO ( 63 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 ... 1449
Dimension of the CPSCF-problem ... 65894
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 = 4.5782e-17 ( 1.2 sec 15/ 15 done)
CP-SCF equations solved in 1.2 sec
Response densities calculated in 0.8 sec
*************************
* TRIPLET PERTURBATIONS *
*************************
-------------------
SHARK CP-SCF DRIVER
-------------------
Dimension of the orbital basis ... 1449
Dimension of the CPSCF-problem ... 65894
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 = 6.5161e-01 ( 13.3 sec 0/ 35 done)
ITERATION 1: ||err||_max = 8.3313e-02 ( 13.3 sec 0/ 35 done)
ITERATION 2: ||err||_max = 2.1974e-02 ( 13.4 sec 0/ 35 done)
ITERATION 3: ||err||_max = 3.1417e-03 ( 15.1 sec 0/ 35 done)
ITERATION 4: ||err||_max = 5.8391e-04 ( 15.8 sec 20/ 35 done)
ITERATION 5: ||err||_max = 9.4202e-05 ( 6.8 sec 35/ 35 done)
CP-SCF equations solved in 77.7 sec
Response densities calculated in 0.0 sec
Maximum memory used throughout the entire SCFRESP-calculation: 1286.9 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 21
Number of basis functions ... 1449
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 ... -0.155269 -0.153922 -0.238727
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, 15 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 : -648.2445515481362008 Eh
Basis : AO
X Y Z
Electronic contribution: -0.182478368 -1.134906933 0.236467416
Nuclear contribution : 1.305394141 1.088366668 -0.170664276
-----------------------------------------
Total Dipole Moment : 1.122915774 -0.046540264 0.065803140
-----------------------------------------
Magnitude (a.u.) : 1.125804550
Magnitude (Debye) : 2.861567753
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.075160 0.010641 0.009321
Rotational constants in MHz : 2253.228169 319.005645 279.443051
Dipole components along the rotational axes:
x,y,z [a.u.] : -1.117598 -0.135675 -0.001389
x,y,z [Debye]: -2.840710 -0.344858 -0.003530
Dipole moment calculation done in 0.1 sec
-----------------------------------------------------------------------
NMR SPIN-SPIN COUPLING CONSTANTS
================================
Number of nuclear pairs to calculate something: 15
----
Number of nuclear pairs to calculate DSO terms: 15
Number of nuclear pairs to calculate PSO terms: 15
Number of nuclear pairs to calculate FC terms: 15
Number of nuclear pairs to calculate SD terms: 15
Number of nuclear pairs to calculate SD/FC terms: 15
-----------------------------------------------------------------------
Performing DSO num. integration ... done ( 0.8 sec)
Processing PSO nuclear pairs ... done ( 1.2 sec)
Processing SD/FC nuclear pairs ... done ( 2.2 sec)
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.0197
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.6426 -1.5000 0.4774
-3.8159 -2.7888 -0.4054
0.9804 -0.2931 -3.6916
Paramagnetic contribution to J (Hz):
0.7163 1.2304 -0.4083
3.6544 2.7070 0.3837
-0.9346 0.2662 3.5543
Fermi-contact contribution to J (Hz):
2.2495 0.0000 0.0000
0.0000 2.2495 0.0000
0.0000 0.0000 2.2495
Spin-dipolar contribution to J (Hz):
0.0171 0.0556 -0.0124
-0.0154 0.0034 0.0041
0.0027 0.0076 0.0247
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1542 0.1298 -0.0510
0.1298 -0.1305 0.1015
-0.0510 0.1015 0.2847
Total spin-spin coupling tensor J (Hz):
2.1862 -0.0843 0.0056
-0.0471 2.0406 0.0838
-0.0025 0.0822 2.4216
Diagonalized JT*J matrix:
J[13,14](DSO) -4.191 0.871 -3.803 iso= -2.374
J[13,14](PSO) 3.993 -0.673 3.657 iso= 2.326
J[13,14](FC) 2.250 2.250 2.250 iso= 2.250
J[13,14](SD) 0.017 0.002 0.026 iso= 0.015
J[13,14](SD/FC) -0.067 -0.242 0.309 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,14](Total) 2.001 2.208 2.439 iso= 2.216
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.3726
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
1.1724 0.0220 0.2087
3.4805 -3.6624 0.2592
-0.5293 0.0895 -3.2984
Paramagnetic contribution to J (Hz):
-0.7445 0.1589 -0.2165
-3.3129 3.4849 -0.2549
0.5242 -0.0845 3.1010
Fermi-contact contribution to J (Hz):
-0.0479 0.0000 0.0000
0.0000 -0.0479 0.0000
0.0000 0.0000 -0.0479
Spin-dipolar contribution to J (Hz):
-0.1234 -0.0472 0.0053
-0.0021 -0.0224 -0.0019
-0.0039 -0.0040 -0.0302
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.4852 -0.1935 0.0000
-0.1935 0.1473 0.0322
0.0000 0.0322 0.3379
Total spin-spin coupling tensor J (Hz):
-0.2287 -0.0598 -0.0025
-0.0280 -0.1005 0.0346
-0.0090 0.0332 0.0624
Diagonalized JT*J matrix:
J[13,15](DSO) -3.253 -4.269 1.733 iso= -1.929
J[13,15](PSO) 3.057 4.049 -1.264 iso= 1.947
J[13,15](FC) -0.048 -0.048 -0.048 iso= -0.048
J[13,15](SD) -0.031 -0.018 -0.127 iso= -0.059
J[13,15](SD/FC) 0.345 0.191 -0.535 iso= 0.000
--------------- --------------- --------------- ---------------
J[13,15](Total) 0.070 -0.095 -0.242 iso= -0.089
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 15
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1092
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-6.2863 -0.8964 0.1062
-0.8221 2.3724 -1.5357
0.0902 -1.5395 -4.2237
Paramagnetic contribution to J (Hz):
5.7793 1.2361 -0.1908
1.3130 -2.5154 1.5311
-0.2076 1.5274 3.9414
Fermi-contact contribution to J (Hz):
17.0929 0.0000 0.0000
0.0000 17.0929 0.0000
0.0000 0.0000 17.0929
Spin-dipolar contribution to J (Hz):
0.3650 0.0585 0.0083
0.0192 0.1865 -0.0494
0.0171 -0.0473 -0.0346
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.4643 -0.9809 0.1656
-0.9809 0.0052 0.0467
0.1656 0.0467 0.4591
Total spin-spin coupling tensor J (Hz):
16.4867 -0.5827 0.0893
-0.4708 17.1416 -0.0074
0.0654 -0.0128 17.2351
Diagonalized JT*J matrix:
J[14,15](DSO) -4.917 -4.559 1.338 iso= -2.713
J[14,15](PSO) 4.856 4.280 -1.931 iso= 2.402
J[14,15](FC) 17.093 17.093 17.093 iso= 17.093
J[14,15](SD) 0.356 -0.046 0.206 iso= 0.172
J[14,15](SD/FC) -1.198 0.460 0.738 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,15](Total) 16.190 17.228 17.445 iso= 16.954
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7357
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.4384 0.5820 -0.1649
0.9048 0.9500 -0.5164
-0.2341 -0.5322 -1.5588
Paramagnetic contribution to J (Hz):
2.4170 -0.5107 0.1512
-0.8831 -0.8189 0.4779
0.2311 0.4962 1.5135
Fermi-contact contribution to J (Hz):
0.2597 0.0000 0.0000
0.0000 0.2597 0.0000
0.0000 0.0000 0.2597
Spin-dipolar contribution to J (Hz):
0.0739 -0.0036 0.0044
-0.0133 0.0818 -0.0171
0.0063 -0.0167 0.0091
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2063 -0.2329 0.0348
-0.2329 0.1123 -0.0170
0.0348 -0.0170 0.0940
Total spin-spin coupling tensor J (Hz):
0.1058 -0.1652 0.0255
-0.2245 0.5848 -0.0726
0.0380 -0.0697 0.3174
Diagonalized JT*J matrix:
J[14,16](DSO) -1.435 -1.662 0.049 iso= -1.016
J[14,16](PSO) 1.468 1.609 0.035 iso= 1.037
J[14,16](FC) 0.260 0.260 0.260 iso= 0.260
J[14,16](SD) 0.069 0.005 0.090 iso= 0.055
J[14,16](SD/FC) -0.324 0.089 0.236 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,16](Total) 0.038 0.301 0.670 iso= 0.336
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4753
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.8190 1.0094 -0.2322
-1.8328 0.5576 0.0249
0.3772 0.1694 1.0891
Paramagnetic contribution to J (Hz):
-0.7008 -1.0455 0.2485
1.7830 -0.6172 -0.0254
-0.3580 -0.1692 -1.1384
Fermi-contact contribution to J (Hz):
-0.0018 0.0000 0.0000
0.0000 -0.0018 0.0000
0.0000 0.0000 -0.0018
Spin-dipolar contribution to J (Hz):
0.0207 0.0132 -0.0022
-0.0105 0.0173 -0.0025
0.0029 -0.0014 0.0085
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0693 -0.0398 0.0138
-0.0398 -0.0353 -0.0020
0.0138 -0.0020 -0.0340
Total spin-spin coupling tensor J (Hz):
0.2064 -0.0627 0.0280
-0.1001 -0.0794 -0.0050
0.0359 -0.0032 -0.0767
Diagonalized JT*J matrix:
J[14,19](DSO) 1.106 0.439 0.920 iso= 0.822
J[14,19](PSO) -1.157 -0.507 -0.793 iso= -0.819
J[14,19](FC) -0.002 -0.002 -0.002 iso= -0.002
J[14,19](SD) 0.008 0.018 0.020 iso= 0.016
J[14,19](SD/FC) -0.035 -0.043 0.079 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,19](Total) -0.079 -0.095 0.224 iso= 0.017
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.1770
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.6482 2.6335 -0.5999
-2.7014 2.3173 0.2842
0.5464 0.5516 4.1777
Paramagnetic contribution to J (Hz):
-2.4886 -2.6753 0.6954
2.6688 -2.9768 -0.2652
-0.4530 -0.5330 -4.7405
Fermi-contact contribution to J (Hz):
-0.1826 0.0000 0.0000
0.0000 -0.1826 0.0000
0.0000 0.0000 -0.1826
Spin-dipolar contribution to J (Hz):
-0.0358 -0.2525 0.0511
0.2529 -0.0782 0.0342
-0.0567 0.0078 0.0136
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
1.1372 -0.0236 0.0876
-0.0236 -0.6063 0.0138
0.0876 0.0138 -0.5309
Total spin-spin coupling tensor J (Hz):
2.0785 -0.3180 0.2341
0.1966 -1.5266 0.0669
0.1243 0.0402 -1.2627
Diagonalized JT*J matrix:
J[14,20](DSO) 4.269 2.432 3.442 iso= 3.381
J[14,20](PSO) -4.832 -2.847 -2.526 iso= -3.402
J[14,20](FC) -0.183 -0.183 -0.183 iso= -0.183
J[14,20](SD) 0.018 -0.075 -0.044 iso= -0.033
J[14,20](SD/FC) -0.532 -0.362 0.895 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,20](Total) -1.260 -1.035 1.584 iso= -0.237
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3547
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.8200 -1.5622 0.3501
4.7058 1.2387 0.5232
-0.9979 0.2020 2.4550
Paramagnetic contribution to J (Hz):
-2.2689 2.1794 -0.4328
-4.1110 -1.4030 -0.5491
0.9201 -0.2268 -2.8802
Fermi-contact contribution to J (Hz):
-0.3949 0.0000 0.0000
0.0000 -0.3949 0.0000
0.0000 0.0000 -0.3949
Spin-dipolar contribution to J (Hz):
0.0835 0.1816 -0.0335
-0.1172 0.0451 -0.0218
0.0315 -0.0060 -0.0238
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.4493 0.6116 -0.0996
0.6116 -0.2809 0.0601
-0.0996 0.0601 -0.1683
Total spin-spin coupling tensor J (Hz):
0.6890 1.4104 -0.2158
1.0892 -0.7950 0.0123
-0.1459 0.0294 -1.0121
Diagonalized JT*J matrix:
J[15,16](DSO) 2.550 2.504 1.461 iso= 2.171
J[15,16](PSO) -2.976 -2.071 -1.505 iso= -2.184
J[15,16](FC) -0.395 -0.395 -0.395 iso= -0.395
J[15,16](SD) -0.027 0.077 0.054 iso= 0.035
J[15,16](SD/FC) -0.150 0.328 -0.177 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,16](Total) -0.998 0.443 -0.563 iso= -0.373
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7267
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.7239 -0.7143 0.2401
1.8365 -1.3985 0.1893
-0.3075 0.0580 -0.9860
Paramagnetic contribution to J (Hz):
-0.5877 0.7641 -0.2412
-1.7746 1.3757 -0.1919
0.3038 -0.0613 0.9369
Fermi-contact contribution to J (Hz):
0.0175 0.0000 0.0000
0.0000 0.0175 0.0000
0.0000 0.0000 0.0175
Spin-dipolar contribution to J (Hz):
-0.0021 -0.0072 0.0008
0.0115 0.0017 0.0032
-0.0033 0.0022 0.0131
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0722 -0.0066 -0.0061
-0.0066 0.0029 0.0149
-0.0061 0.0149 0.0693
Total spin-spin coupling tensor J (Hz):
0.0795 0.0359 -0.0064
0.0668 -0.0007 0.0155
-0.0131 0.0139 0.0507
Diagonalized JT*J matrix:
J[15,17](DSO) -1.566 -0.958 0.863 iso= -0.554
J[15,17](PSO) 1.526 0.908 -0.710 iso= 0.575
J[15,17](FC) 0.018 0.018 0.018 iso= 0.018
J[15,17](SD) -0.000 0.014 -0.001 iso= 0.004
J[15,17](SD/FC) -0.002 0.073 -0.071 iso= -0.000
--------------- --------------- --------------- ---------------
J[15,17](Total) -0.024 0.054 0.099 iso= 0.043
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8582
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.7393 -1.4922 0.3031
-2.7106 0.6852 -0.7977
0.5635 -0.7336 -2.1927
Paramagnetic contribution to J (Hz):
2.6527 1.3021 -0.2608
2.6160 -0.6274 0.7557
-0.5417 0.6868 2.0888
Fermi-contact contribution to J (Hz):
-0.3274 0.0000 0.0000
0.0000 -0.3274 0.0000
0.0000 0.0000 -0.3274
Spin-dipolar contribution to J (Hz):
-0.0169 0.0936 -0.0211
-0.0328 -0.0051 0.0002
0.0060 0.0065 0.0020
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0648 0.1730 -0.0542
0.1730 -0.1838 0.1072
-0.0542 0.1072 0.2487
Total spin-spin coupling tensor J (Hz):
-0.4957 0.0766 -0.0330
0.0456 -0.4586 0.0654
-0.0264 0.0669 -0.1806
Diagonalized JT*J matrix:
J[15,20](DSO) -2.379 -2.810 0.943 iso= -1.416
J[15,20](PSO) 2.264 2.667 -0.817 iso= 1.371
J[15,20](FC) -0.327 -0.327 -0.327 iso= -0.327
J[15,20](SD) 0.003 0.020 -0.043 iso= -0.007
J[15,20](SD/FC) 0.274 0.032 -0.306 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,20](Total) -0.165 -0.418 -0.552 iso= -0.378
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5171
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.7794 -3.3275 0.9633
3.8525 -3.3090 0.6912
-0.5789 0.3193 -1.1191
Paramagnetic contribution to J (Hz):
-2.8585 3.5707 -0.9455
-3.9952 2.4552 -0.6076
0.6795 -0.2158 0.6717
Fermi-contact contribution to J (Hz):
8.7966 0.0000 0.0000
0.0000 8.7966 0.0000
0.0000 0.0000 8.7966
Spin-dipolar contribution to J (Hz):
0.1624 -0.2049 0.0569
0.2148 0.0947 -0.0258
-0.0342 -0.0474 -0.0692
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2091 -0.0193 -0.0153
-0.0193 0.0408 0.0268
-0.0153 0.0268 0.1681
Total spin-spin coupling tensor J (Hz):
9.6708 0.0190 0.0593
0.0527 8.0783 0.0846
0.0511 0.0829 8.4480
Diagonalized JT*J matrix:
J[16,17](DSO) -3.424 -1.021 3.796 iso= -0.216
J[16,17](PSO) 2.550 0.590 -2.871 iso= 0.089
J[16,17](FC) 8.797 8.797 8.797 iso= 8.797
J[16,17](SD) 0.102 -0.078 0.163 iso= 0.063
J[16,17](SD/FC) 0.036 0.174 -0.210 iso= -0.000
--------------- --------------- --------------- ---------------
J[16,17](Total) 8.060 8.463 9.674 iso= 8.732
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3484
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.6281 0.5954 -0.1729
-0.9255 1.0778 -0.8708
0.1538 -0.7913 -2.5739
Paramagnetic contribution to J (Hz):
3.5132 -0.5904 0.1697
0.9076 -0.9504 0.8269
-0.1521 0.7486 2.5106
Fermi-contact contribution to J (Hz):
2.2130 0.0000 0.0000
0.0000 2.2130 0.0000
0.0000 0.0000 2.2130
Spin-dipolar contribution to J (Hz):
-0.0082 0.0593 -0.0138
-0.0658 -0.0200 0.0032
0.0132 0.0096 0.0089
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.1250 0.0234 -0.0092
0.0234 -0.3095 0.1127
-0.0092 0.1127 0.1847
Total spin-spin coupling tensor J (Hz):
2.2149 0.0877 -0.0263
-0.0603 2.0108 0.0720
0.0056 0.0796 2.3433
Diagonalized JT*J matrix:
J[16,20](DSO) 1.248 -3.620 -2.752 iso= -1.708
J[16,20](PSO) -1.112 3.506 2.679 iso= 1.691
J[16,20](FC) 2.213 2.213 2.213 iso= 2.213
J[16,20](SD) -0.021 -0.009 0.010 iso= -0.006
J[16,20](SD/FC) -0.335 0.126 0.209 iso= 0.000
--------------- --------------- --------------- ---------------
J[16,20](Total) 1.993 2.216 2.360 iso= 2.190
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5762
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.9465 -3.8065 0.8264
-1.5854 0.2431 -1.0168
0.3472 -1.1290 -3.8423
Paramagnetic contribution to J (Hz):
3.9010 3.5191 -0.7593
1.3200 -0.0650 0.9325
-0.2847 1.0434 3.7137
Fermi-contact contribution to J (Hz):
-0.2363 0.0000 0.0000
0.0000 -0.2363 0.0000
0.0000 0.0000 -0.2363
Spin-dipolar contribution to J (Hz):
-0.0413 0.1476 -0.0336
-0.0181 -0.0612 0.0114
0.0020 0.0200 -0.0084
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1601 0.3107 -0.0970
0.3107 -0.2146 0.1519
-0.0970 0.1519 0.3747
Total spin-spin coupling tensor J (Hz):
-0.4832 0.1709 -0.0634
0.0273 -0.3341 0.0790
-0.0325 0.0863 0.0013
Diagonalized JT*J matrix:
J[17,18](DSO) -4.103 -3.474 0.031 iso= -2.515
J[17,18](PSO) 3.953 3.332 0.265 iso= 2.517
J[17,18](FC) -0.236 -0.236 -0.236 iso= -0.236
J[17,18](SD) -0.004 0.004 -0.111 iso= -0.037
J[17,18](SD/FC) 0.413 0.079 -0.492 iso= 0.000
--------------- --------------- --------------- ---------------
J[17,18](Total) 0.022 -0.295 -0.543 iso= -0.272
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0277
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.8764 1.3562 -0.1464
6.1349 -1.7881 -0.0882
-1.1675 -0.3326 -3.6660
Paramagnetic contribution to J (Hz):
1.0946 -0.5804 0.0033
-5.6444 1.9888 0.0220
1.0853 0.2811 3.4459
Fermi-contact contribution to J (Hz):
-0.2846 0.0000 0.0000
0.0000 -0.2846 0.0000
0.0000 0.0000 -0.2846
Spin-dipolar contribution to J (Hz):
-0.1028 -0.1412 0.0250
-0.0641 -0.0668 0.0093
0.0090 0.0057 -0.0086
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2226 -0.5936 0.0853
-0.5936 -0.3407 0.1687
0.0853 0.1687 0.5633
Total spin-spin coupling tensor J (Hz):
-0.3919 0.0411 -0.0328
-0.1672 -0.4915 0.1118
0.0121 0.1230 0.0499
Diagonalized JT*J matrix:
J[18,19](DSO) -3.677 -4.284 1.631 iso= -2.110
J[18,19](PSO) 3.450 3.959 -0.880 iso= 2.176
J[18,19](FC) -0.285 -0.285 -0.285 iso= -0.285
J[18,19](SD) -0.008 -0.007 -0.163 iso= -0.059
J[18,19](SD/FC) 0.595 0.246 -0.841 iso= 0.000
--------------- --------------- --------------- ---------------
J[18,19](Total) 0.075 -0.371 -0.538 iso= -0.278
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4423
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.9518 -0.4742 0.2398
2.2619 -2.2899 0.2384
-0.3468 0.0969 -1.7623
Paramagnetic contribution to J (Hz):
-0.8260 0.5082 -0.2380
-2.1430 2.2907 -0.2429
0.3304 -0.1057 1.7149
Fermi-contact contribution to J (Hz):
-0.0414 0.0000 0.0000
0.0000 -0.0414 0.0000
0.0000 0.0000 -0.0414
Spin-dipolar contribution to J (Hz):
-0.0197 0.0178 -0.0060
-0.0294 0.0187 -0.0007
0.0042 0.0017 0.0222
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0487 0.1006 -0.0310
0.1006 -0.0700 0.0483
-0.0310 0.0483 0.1187
Total spin-spin coupling tensor J (Hz):
0.0160 0.1523 -0.0353
0.1900 -0.0918 0.0431
-0.0433 0.0412 0.0521
Diagonalized JT*J matrix:
J[18,20](DSO) -1.724 0.042 -1.419 iso= -1.033
J[18,20](PSO) 1.675 0.092 1.412 iso= 1.060
J[18,20](FC) -0.041 -0.041 -0.041 iso= -0.041
J[18,20](SD) 0.022 -0.004 0.003 iso= 0.007
J[18,20](SD/FC) 0.131 0.038 -0.168 iso= -0.000
--------------- --------------- --------------- ---------------
J[18,20](Total) 0.063 0.126 -0.213 iso= -0.008
-----------------------------------------------------------
NUCLEUS A = H 19 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3678
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.1996 -6.0193 1.3085
2.0279 1.1006 0.4672
-0.4144 0.0515 2.7572
Paramagnetic contribution to J (Hz):
-2.4359 5.5587 -1.1503
-2.5561 -1.5936 -0.4721
0.5871 -0.0529 -3.1363
Fermi-contact contribution to J (Hz):
0.3328 0.0000 0.0000
0.0000 0.3328 0.0000
0.0000 0.0000 0.3328
Spin-dipolar contribution to J (Hz):
0.2317 0.1507 -0.0236
-0.0635 0.2445 -0.0409
0.0214 -0.0284 0.0803
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.4903 -0.2867 0.0903
-0.2867 -0.3979 0.0532
0.0903 0.0532 -0.0925
Total spin-spin coupling tensor J (Hz):
1.8185 -0.5965 0.2248
-0.8783 -0.3136 0.0075
0.2844 0.0234 -0.0584
Diagonalized JT*J matrix:
J[19,20](DSO) 2.790 0.296 3.972 iso= 2.352
J[19,20](PSO) -3.178 -0.944 -3.044 iso= -2.389
J[19,20](FC) 0.333 0.333 0.333 iso= 0.333
J[19,20](SD) 0.073 0.269 0.215 iso= 0.186
J[19,20](SD/FC) -0.085 -0.491 0.577 iso= -0.000
--------------- --------------- --------------- ---------------
J[19,20](Total) -0.068 -0.538 2.052 iso= 0.482
-----------------------------------------------------------------------------
SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz)
-----------------------------------------------------------------------------
13 H 14 H 15 H 16 H 17 H 18 H
13 H 0.000 2.216 -0.089 0.000 0.000 0.000
14 H 2.216 0.000 16.954 0.336 0.000 0.000
15 H -0.089 16.954 0.000 -0.373 0.043 0.000
16 H 0.000 0.336 -0.373 0.000 8.732 0.000
17 H 0.000 0.000 0.043 8.732 0.000 -0.272
18 H 0.000 0.000 0.000 0.000 -0.272 0.000
19 H 0.000 0.017 0.000 0.000 0.000 -0.278
20 H 0.000 -0.237 -0.378 2.190 0.000 -0.008
19 H 20 H
13 H 0.000 0.000
14 H 0.017 -0.237
15 H 0.000 -0.378
16 H 0.000 2.190
17 H 0.000 0.000
18 H -0.278 -0.008
19 H 0.000 0.482
20 H 0.482 0.000
NMR spin-spin coupling calculation done in 4.4 sec
Maximum memory used throughout the entire PROP-calculation: 210.1 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 ... 258.473 sec (= 4.308 min)
Startup calculation ... 10.454 sec (= 0.174 min) 4.0 %
SCF iterations ... 153.592 sec (= 2.560 min) 59.4 %
Property integrals ... 6.595 sec (= 0.110 min) 2.6 %
SCF Response ... 82.325 sec (= 1.372 min) 31.9 %
Property calculations ... 5.507 sec (= 0.092 min) 2.1 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 4 minutes 19 seconds 209 msec
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