kilian/nmrproject
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity
nmrproject/Vanilla/3-Hydroxybenzaldehyd/orca_sscc.out

2430 lines
103 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 11:48:23 2026
* Host name: algochem-pc1
* Process ID: 14619
* Working dir.: /home/kilian/NMRProject/Vanilla/3-Hydroxybenzaldehyd
***********************************
***************************************
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 -2.195692 -1.699845 0.386084
C -1.273546 -0.726449 0.161020
C -1.623221 0.600222 -0.164647
C -0.625719 1.565800 -0.386815
C 0.725980 1.225118 -0.288580
C 1.077809 -0.102793 0.037366
C 2.509790 -0.486782 0.147293
O 3.448026 0.272141 -0.025421
C 0.086944 -1.073563 0.261099
H -3.086890 -1.317170 0.283819
H -2.687662 0.877956 -0.244443
H -0.922412 2.595212 -0.639593
H 1.530564 1.955614 -0.456038
H 2.676860 -1.575654 0.412993
H 0.359169 -2.109809 0.515862
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -4.149257 -3.212242 0.729593
1 C 6.0000 0 12.011 -2.406653 -1.372790 0.304284
2 C 6.0000 0 12.011 -3.067443 1.134255 -0.311138
3 C 6.0000 0 12.011 -1.182438 2.958933 -0.730974
4 C 6.0000 0 12.011 1.371903 2.315138 -0.545337
5 C 6.0000 0 12.011 2.036764 -0.194251 0.070612
6 C 6.0000 0 12.011 4.742816 -0.919885 0.278343
7 O 8.0000 0 15.999 6.515825 0.514272 -0.048039
8 C 6.0000 0 12.011 0.164300 -2.028740 0.493406
9 H 1.0000 0 1.008 -5.833377 -2.489091 0.536340
10 H 1.0000 0 1.008 -5.078945 1.659096 -0.461930
11 H 1.0000 0 1.008 -1.743106 4.904240 -1.208656
12 H 1.0000 0 1.008 2.892347 3.695575 -0.861787
13 H 1.0000 0 1.008 5.058532 -2.977555 0.780444
14 H 1.0000 0 1.008 0.678731 -3.986961 0.974838
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.359598037005 0.00000000 0.00000000
C 2 1 0 1.410101961829 122.93068713 0.00000000
C 3 2 1 1.405955096833 120.44435335 179.99478027
C 4 3 2 1.397427825310 120.51257691 0.00000000
C 5 4 3 1.411868288502 119.11494532 0.00000000
C 6 5 4 1.486640871835 120.00237586 180.01145739
O 7 6 5 1.219049235027 124.75513998 0.00000000
C 6 5 4 1.405085156286 120.71993463 0.00000000
H 1 2 3 0.975260047912 108.75400584 359.94085299
H 3 2 1 1.102967913791 119.53352732 0.00000000
H 4 3 2 1.100732719272 119.16534092 180.01273676
H 5 4 3 1.099555365062 122.35205306 180.00231716
H 7 6 5 1.133203912491 114.05018062 180.00760296
H 9 6 5 1.101279441972 120.83822087 180.02564776
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.569267942156 0.00000000 0.00000000
C 2 1 0 2.664706528763 122.93068713 0.00000000
C 3 2 1 2.656870089606 120.44435335 179.99478027
C 4 3 2 2.640755881757 120.51257691 0.00000000
C 5 4 3 2.668044402437 119.11494532 0.00000000
C 6 5 4 2.809344107262 120.00237586 180.01145739
O 7 6 5 2.303669197968 124.75513998 0.00000000
C 6 5 4 2.655226140218 120.71993463 0.00000000
H 1 2 3 1.842974399909 108.75400584 359.94085299
H 3 2 1 2.084307291568 119.53352732 0.00000000
H 4 3 2 2.080083386071 119.16534092 180.01273676
H 5 4 3 2.077858509050 122.35205306 180.00231716
H 7 6 5 2.141445048495 114.05018062 180.00760296
H 9 6 5 2.081116542245 120.83822087 180.02564776
---------------------
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 2C basis set group => 2
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 7O basis set group => 1
Atom 8C basis set group => 2
Atom 9H basis set group => 3
Atom 10H basis set group => 3
Atom 11H basis set group => 3
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H 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 2C basis set group => 2
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 7O basis set group => 1
Atom 8C basis set group => 2
Atom 9H basis set group => 3
Atom 10H basis set group => 3
Atom 11H basis set group => 3
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H 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 2C basis set group => 2
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 7O basis set group => 1
Atom 8C basis set group => 2
Atom 9H basis set group => 3
Atom 10H basis set group => 3
Atom 11H basis set group => 3
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H 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 2C basis set group => 2
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 7O basis set group => 1
Atom 8C basis set group => 2
Atom 9H basis set group => 3
Atom 10H basis set group => 3
Atom 11H basis set group => 3
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H 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 2C basis set group => 2
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 7O basis set group => 1
Atom 8C basis set group => 2
Atom 9H basis set group => 3
Atom 10H basis set group => 3
Atom 11H basis set group => 3
Atom 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H 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 ... 15
Number of basis functions ... 1023
Number of shells ... 315
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 ... 5253
# of shells in Aux-J ... 1179
Maximum angular momentum in Aux-J ... 5
Auxiliary J/K fitting basis ... AVAILABLE
# of basis functions in Aux-JK ... 5253
# of shells in Aux-JK ... 1179
Maximum angular momentum in Aux-JK ... 5
Auxiliary Correlation fitting basis ... AVAILABLE
# of basis functions in Aux-C ... 5253
# of shells in Aux-C ... 1179
Maximum angular momentum in Aux-C ... 5
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 315
=> 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 ... 49770
Shell pairs after pre-screening ... 35285
Total number of primitive shell pairs ... 95082
Primitive shell pairs kept ... 53494
la=0 lb=0: 4764 shell pairs
la=1 lb=0: 7896 shell pairs
la=1 lb=1: 3357 shell pairs
la=2 lb=0: 4987 shell pairs
la=2 lb=1: 4236 shell pairs
la=2 lb=2: 1376 shell pairs
la=3 lb=0: 2566 shell pairs
la=3 lb=1: 2210 shell pairs
la=3 lb=2: 1382 shell pairs
la=3 lb=3: 381 shell pairs
la=4 lb=0: 789 shell pairs
la=4 lb=1: 649 shell pairs
la=4 lb=2: 427 shell pairs
la=4 lb=3: 227 shell pairs
la=4 lb=4: 38 shell pairs
Checking whether 4 symmetric matrices of dimension 1023 fit in memory
:Max Core in MB = 4096.00
MB in use = 51.19
MB left = 4044.81
MB needed = 15.98
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.8 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.8 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.8 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.881504666759 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 5.055e-06
Time for diagonalization ... 0.081 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.048 sec
Total time needed ... 0.134 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 ... 77244
Total number of batches ... 1214
Average number of points per batch ... 63
Average number of grid points per atom ... 5150
Grids setup in 0.3 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 3.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 105.7 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 .... 5253
General Settings:
Integral files IntName .... orca_sscc
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 64
Basis Dimension Dim .... 1023
Nuclear Repulsion ENuc .... 396.8815046668 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 ( 0.1 sec)
Making the grid ... done ( 0.1 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.1 sec)
promolecular density results
# of electrons = 63.995619719
EX = -53.817022068
EC = -2.126904635
EX+EC = -55.943926703
Transforming the Hamiltonian ... done ( 0.0 sec)
Diagonalizing the Hamiltonian ... done ( 0.1 sec)
Back transforming the eigenvectors ... done ( 0.0 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 0.6 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
Finished Guess after 1.2 sec
Maximum memory used throughout the entire GUESS-calculation: 89.6 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 -420.2763566287006824 0.00e+00 9.98e-04 3.49e-02 2.59e-01 0.700 2.9
Warning: op=0 Small HOMO/LUMO gap ( 0.098) - skipping pre-diagonalization
Will do a full diagonalization
2 -420.3856706675230726 -1.09e-01 6.99e-04 1.45e-02 7.67e-02 0.700 3.2
***Turning on AO-DIIS***
3 -420.4199718506977206 -3.43e-02 3.25e-04 6.74e-03 2.26e-02 0.700 2.8
4 -420.4415615613044110 -2.16e-02 5.28e-04 1.27e-02 1.30e-02 0.000 2.8
5 -420.4914837041110331 -4.99e-02 1.89e-04 4.98e-03 7.47e-03 0.000 2.8
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -420.4919769951123953 -4.93e-04 9.65e-05 2.75e-03 1.72e-03 2.9
*** Restarting incremental Fock matrix formation ***
7 -420.4920220384724416 -4.50e-05 9.47e-05 2.85e-03 4.01e-04 2.8
8 -420.4920067576404108 1.53e-05 2.30e-05 4.77e-04 1.09e-03 2.4
9 -420.4920294362511868 -2.27e-05 2.56e-05 7.60e-04 1.35e-04 2.4
10 -420.4920286314949180 8.05e-07 4.02e-06 1.80e-04 2.57e-04 2.3
11 -420.4920298503493541 -1.22e-06 1.53e-05 4.85e-04 1.30e-04 2.3
12 -420.4920298013058755 4.90e-08 6.92e-06 2.08e-04 1.29e-04 2.4
13 -420.4920301777667646 -3.76e-07 3.49e-06 9.82e-05 2.05e-05 2.2
14 -420.4920299055993382 2.72e-07 1.58e-06 4.15e-05 3.90e-05 2.2
15 -420.4920301831058396 -2.78e-07 1.56e-06 3.47e-05 1.09e-05 2.2
16 -420.4920304958387760 -3.13e-07 7.61e-07 1.17e-05 1.65e-05 2.1
17 -420.4920303317736625 1.64e-07 1.46e-06 5.51e-05 2.88e-06 2.3
18 -420.4920303119829441 1.98e-08 1.17e-06 4.25e-05 4.09e-06 2.8
19 -420.4920305067296340 -1.95e-07 1.79e-06 3.77e-05 6.26e-07 2.7
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 19 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -420.49203054840427 Eh -11442.16986 eV
Components:
Nuclear Repulsion : 396.88150466675881 Eh 10799.69479 eV
Electronic Energy : -817.37353521516309 Eh -22241.86465 eV
One Electron Energy: -1357.55286047219784 Eh -36940.89137 eV
Two Electron Energy: 540.17932525703475 Eh 14699.02672 eV
Virial components:
Potential Energy : -839.02017677716640 Eh -22830.89971 eV
Kinetic Energy : 418.52814622876213 Eh 11388.72985 eV
Virial Ratio : 2.00469235901417
DFT components:
N(Alpha) : 32.000009458191 electrons
N(Beta) : 32.000009458191 electrons
N(Total) : 64.000018916382 electrons
E(X) : -54.694653120382 Eh
E(C) : -2.129254189229 Eh
E(XC) : -56.823907309611 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.9475e-07 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.7749e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.7919e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.7174e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 6.2632e-07 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.3917e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.804741 -511.7030
1 2.0000 -18.748983 -510.1858
2 2.0000 -9.972436 -271.3638
3 2.0000 -9.971872 -271.3484
4 2.0000 -9.916688 -269.8468
5 2.0000 -9.915104 -269.8037
6 2.0000 -9.914045 -269.7749
7 2.0000 -9.912689 -269.7380
8 2.0000 -9.904375 -269.5117
9 2.0000 -0.998131 -27.1605
10 2.0000 -0.956482 -26.0272
11 2.0000 -0.793551 -21.5936
12 2.0000 -0.706652 -19.2290
13 2.0000 -0.688759 -18.7421
14 2.0000 -0.605425 -16.4744
15 2.0000 -0.564602 -15.3636
16 2.0000 -0.549217 -14.9450
17 2.0000 -0.483650 -13.1608
18 2.0000 -0.463037 -12.5999
19 2.0000 -0.437641 -11.9088
20 2.0000 -0.422270 -11.4906
21 2.0000 -0.394001 -10.7213
22 2.0000 -0.389769 -10.6062
23 2.0000 -0.384467 -10.4619
24 2.0000 -0.362752 -9.8710
25 2.0000 -0.359779 -9.7901
26 2.0000 -0.339037 -9.2257
27 2.0000 -0.319901 -8.7049
28 2.0000 -0.312574 -8.5056
29 2.0000 -0.252248 -6.8640
30 2.0000 -0.220217 -5.9924
31 2.0000 -0.218048 -5.9334
32 0.0000 -0.106657 -2.9023
33 0.0000 -0.056095 -1.5264
34 0.0000 -0.032741 -0.8909
35 0.0000 -0.013331 -0.3628
36 0.0000 -0.003078 -0.0838
37 0.0000 0.003977 0.1082
38 0.0000 0.021651 0.5891
39 0.0000 0.038165 1.0385
40 0.0000 0.038768 1.0549
41 0.0000 0.041767 1.1365
42 0.0000 0.055639 1.5140
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 O : -0.350930
1 C : 0.233452
2 C : -0.148105
3 C : -0.065389
4 C : -0.140256
5 C : 0.055921
6 C : 0.177181
7 O : -0.339461
8 C : -0.126794
9 H : 0.242750
10 H : 0.063104
11 H : 0.103377
12 H : 0.142619
13 H : 0.045166
14 H : 0.107364
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 O s : 3.792557 s : 3.792557
pz : 1.756422 p : 4.517526
px : 1.236367
py : 1.524738
dz2 : 0.004597 d : 0.037799
dxz : 0.004950
dyz : 0.007042
dx2y2 : 0.009008
dxy : 0.012201
f0 : 0.000445 f : 0.002829
f+1 : 0.000497
f-1 : 0.000350
f+2 : 0.000080
f-2 : 0.000408
f+3 : 0.000471
f-3 : 0.000577
g0 : 0.000016 g : 0.000219
g+1 : 0.000012
g-1 : 0.000017
g+2 : 0.000006
g-2 : 0.000026
g+3 : 0.000014
g-3 : 0.000015
g+4 : 0.000047
g-4 : 0.000066
1 C s : 3.072337 s : 3.072337
pz : 0.930340 p : 2.519235
px : 0.788900
py : 0.799995
dz2 : 0.011472 d : 0.158725
dxz : 0.035931
dyz : 0.033135
dx2y2 : 0.058593
dxy : 0.019594
f0 : 0.001899 f : 0.015326
f+1 : 0.001318
f-1 : 0.001383
f+2 : 0.001211
f-2 : 0.002440
f+3 : 0.003745
f-3 : 0.003330
g0 : 0.000054 g : 0.000926
g+1 : 0.000077
g-1 : 0.000059
g+2 : 0.000053
g-2 : 0.000087
g+3 : 0.000084
g-3 : 0.000084
g+4 : 0.000234
g-4 : 0.000194
2 C s : 3.207607 s : 3.207607
pz : 0.983293 p : 2.856910
px : 0.961668
py : 0.911949
dz2 : 0.009633 d : 0.074811
dxz : 0.007752
dyz : 0.018676
dx2y2 : 0.020681
dxy : 0.018070
f0 : 0.001126 f : 0.008289
f+1 : 0.000853
f-1 : 0.001111
f+2 : 0.000642
f-2 : 0.001071
f+3 : 0.001784
f-3 : 0.001702
g0 : 0.000023 g : 0.000487
g+1 : 0.000016
g-1 : 0.000026
g+2 : 0.000034
g-2 : 0.000036
g+3 : 0.000046
g-3 : 0.000052
g+4 : 0.000123
g-4 : 0.000130
3 C s : 3.148100 s : 3.148100
pz : 0.939086 p : 2.809221
px : 0.901027
py : 0.969109
dz2 : 0.006208 d : 0.099103
dxz : 0.023527
dyz : 0.009818
dx2y2 : 0.029742
dxy : 0.029807
f0 : 0.001261 f : 0.008462
f+1 : 0.000804
f-1 : 0.000781
f+2 : 0.000761
f-2 : 0.001033
f+3 : 0.001979
f-3 : 0.001842
g0 : 0.000016 g : 0.000502
g+1 : 0.000038
g-1 : 0.000022
g+2 : 0.000024
g-2 : 0.000034
g+3 : 0.000052
g-3 : 0.000050
g+4 : 0.000126
g-4 : 0.000139
4 C s : 3.189379 s : 3.189379
pz : 0.935989 p : 2.837661
px : 0.959905
py : 0.941766
dz2 : 0.007665 d : 0.104341
dxz : 0.016871
dyz : 0.013345
dx2y2 : 0.023172
dxy : 0.043287
f0 : 0.001137 f : 0.008379
f+1 : 0.000757
f-1 : 0.000986
f+2 : 0.001175
f-2 : 0.000526
f+3 : 0.001747
f-3 : 0.002051
g0 : 0.000019 g : 0.000496
g+1 : 0.000031
g-1 : 0.000018
g+2 : 0.000038
g-2 : 0.000027
g+3 : 0.000052
g-3 : 0.000050
g+4 : 0.000144
g-4 : 0.000119
5 C s : 3.144572 s : 3.144572
pz : 0.948249 p : 2.641248
px : 0.838786
py : 0.854213
dz2 : 0.011593 d : 0.147023
dxz : 0.017100
dyz : 0.024738
dx2y2 : 0.046888
dxy : 0.046704
f0 : 0.001451 f : 0.010702
f+1 : 0.000911
f-1 : 0.001059
f+2 : 0.000944
f-2 : 0.001097
f+3 : 0.002576
f-3 : 0.002664
g0 : 0.000025 g : 0.000534
g+1 : 0.000027
g-1 : 0.000028
g+2 : 0.000034
g-2 : 0.000037
g+3 : 0.000056
g-3 : 0.000060
g+4 : 0.000131
g-4 : 0.000135
6 C s : 3.119116 s : 3.119116
pz : 0.743003 p : 2.514226
px : 0.844487
py : 0.926736
dz2 : 0.007168 d : 0.176130
dxz : 0.034384
dyz : 0.013538
dx2y2 : 0.092083
dxy : 0.028956
f0 : 0.001298 f : 0.012178
f+1 : 0.001052
f-1 : 0.000747
f+2 : 0.000727
f-2 : 0.002006
f+3 : 0.003695
f-3 : 0.002654
g0 : 0.000042 g : 0.001170
g+1 : 0.000082
g-1 : 0.000052
g+2 : 0.000044
g-2 : 0.000109
g+3 : 0.000064
g-3 : 0.000154
g+4 : 0.000307
g-4 : 0.000315
7 O s : 3.868485 s : 3.868485
pz : 1.327671 p : 4.428557
px : 1.523045
py : 1.577842
dz2 : 0.004038 d : 0.039247
dxz : 0.009458
dyz : 0.005620
dx2y2 : 0.010384
dxy : 0.009746
f0 : 0.000276 f : 0.002949
f+1 : 0.000200
f-1 : 0.000109
f+2 : 0.000100
f-2 : 0.000757
f+3 : 0.000922
f-3 : 0.000585
g0 : 0.000013 g : 0.000223
g+1 : 0.000025
g-1 : 0.000015
g+2 : 0.000006
g-2 : 0.000024
g+3 : 0.000012
g-3 : 0.000035
g+4 : 0.000038
g-4 : 0.000054
8 C s : 3.172006 s : 3.172006
pz : 0.968584 p : 2.855650
px : 0.896174
py : 0.990892
dz2 : 0.006361 d : 0.090267
dxz : 0.023822
dyz : 0.008466
dx2y2 : 0.026824
dxy : 0.024793
f0 : 0.001321 f : 0.008380
f+1 : 0.000861
f-1 : 0.000785
f+2 : 0.000804
f-2 : 0.001012
f+3 : 0.001766
f-3 : 0.001831
g0 : 0.000017 g : 0.000491
g+1 : 0.000034
g-1 : 0.000022
g+2 : 0.000025
g-2 : 0.000032
g+3 : 0.000048
g-3 : 0.000053
g+4 : 0.000127
g-4 : 0.000134
9 H s : 0.654726 s : 0.654726
pz : 0.039886 p : 0.092435
px : 0.024088
py : 0.028461
dz2 : 0.000646 d : 0.009835
dxz : 0.003657
dyz : 0.000632
dx2y2 : 0.002321
dxy : 0.002579
f0 : 0.000037 f : 0.000254
f+1 : 0.000031
f-1 : 0.000009
f+2 : 0.000035
f-2 : 0.000027
f+3 : 0.000066
f-3 : 0.000050
10 H s : 0.887873 s : 0.887873
pz : 0.019044 p : 0.045040
px : 0.013597
py : 0.012399
dz2 : 0.000266 d : 0.003951
dxz : 0.001403
dyz : 0.000166
dx2y2 : 0.000715
dxy : 0.001401
f0 : 0.000007 f : 0.000031
f+1 : 0.000001
f-1 : 0.000001
f+2 : 0.000007
f-2 : 0.000003
f+3 : 0.000005
f-3 : 0.000007
11 H s : 0.849954 s : 0.849954
pz : 0.017494 p : 0.042912
px : 0.011546
py : 0.013871
dz2 : 0.000366 d : 0.003731
dxz : 0.000216
dyz : 0.001152
dx2y2 : 0.000770
dxy : 0.001228
f0 : 0.000003 f : 0.000027
f+1 : 0.000001
f-1 : 0.000005
f+2 : 0.000004
f-2 : 0.000003
f+3 : 0.000005
f-3 : 0.000005
12 H s : 0.810874 s : 0.810874
pz : 0.015450 p : 0.042708
px : 0.016976
py : 0.010282
dz2 : 0.000259 d : 0.003773
dxz : 0.000824
dyz : 0.000590
dx2y2 : 0.001444
dxy : 0.000657
f0 : 0.000005 f : 0.000026
f+1 : 0.000002
f-1 : 0.000002
f+2 : 0.000001
f-2 : 0.000008
f+3 : 0.000006
f-3 : 0.000004
13 H s : 0.914778 s : 0.914778
pz : 0.009420 p : 0.036550
px : 0.009508
py : 0.017621
dz2 : 0.000408 d : 0.003489
dxz : 0.000155
dyz : 0.001005
dx2y2 : 0.000690
dxy : 0.001232
f0 : 0.000002 f : 0.000017
f+1 : 0.000000
f-1 : 0.000003
f+2 : 0.000004
f-2 : 0.000001
f+3 : 0.000005
f-3 : 0.000002
14 H s : 0.845150 s : 0.845150
pz : 0.016812 p : 0.043649
px : 0.012263
py : 0.014574
dz2 : 0.000385 d : 0.003807
dxz : 0.000164
dyz : 0.001214
dx2y2 : 0.000791
dxy : 0.001253
f0 : 0.000004 f : 0.000029
f+1 : 0.000001
f-1 : 0.000006
f+2 : 0.000005
f-2 : 0.000003
f+3 : 0.000005
f-3 : 0.000005
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 O : 0.594812
1 C : -0.249468
2 C : 0.112523
3 C : 0.097694
4 C : 0.114570
5 C : -0.106554
6 C : -0.203315
7 O : 0.245686
8 C : 0.129928
9 H : -0.336331
10 H : -0.085130
11 H : -0.081508
12 H : -0.077588
13 H : -0.081274
14 H : -0.074047
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 O s : 3.051106 s : 3.051106
pz : 1.501571 p : 4.154903
px : 1.217849
py : 1.435482
dz2 : 0.020168 d : 0.180138
dxz : 0.022449
dyz : 0.023905
dx2y2 : 0.064180
dxy : 0.049436
f0 : 0.001703 f : 0.017867
f+1 : 0.001497
f-1 : 0.001103
f+2 : 0.000738
f-2 : 0.002930
f+3 : 0.004345
f-3 : 0.005551
g0 : 0.000093 g : 0.001174
g+1 : 0.000124
g-1 : 0.000086
g+2 : 0.000083
g-2 : 0.000153
g+3 : 0.000127
g-3 : 0.000138
g+4 : 0.000041
g-4 : 0.000328
1 C s : 2.588638 s : 2.588638
pz : 0.795297 p : 2.650293
px : 0.920434
py : 0.934563
dz2 : 0.080211 d : 0.881489
dxz : 0.139842
dyz : 0.139086
dx2y2 : 0.254339
dxy : 0.268011
f0 : 0.007591 f : 0.121518
f+1 : 0.008769
f-1 : 0.008317
f+2 : 0.010086
f-2 : 0.022896
f+3 : 0.035134
f-3 : 0.028725
g0 : 0.000613 g : 0.007530
g+1 : 0.000884
g-1 : 0.000718
g+2 : 0.000537
g-2 : 0.001017
g+3 : 0.000589
g-3 : 0.000472
g+4 : 0.001390
g-4 : 0.001310
2 C s : 2.599704 s : 2.599704
pz : 0.812074 p : 2.737346
px : 0.958064
py : 0.967208
dz2 : 0.050710 d : 0.497944
dxz : 0.033416
dyz : 0.091876
dx2y2 : 0.182730
dxy : 0.139212
f0 : 0.002760 f : 0.049994
f+1 : 0.003723
f-1 : 0.004326
f+2 : 0.005035
f-2 : 0.007869
f+3 : 0.013472
f-3 : 0.012809
g0 : 0.000221 g : 0.002489
g+1 : 0.000205
g-1 : 0.000273
g+2 : 0.000300
g-2 : 0.000267
g+3 : 0.000162
g-3 : 0.000203
g+4 : 0.000345
g-4 : 0.000513
3 C s : 2.601939 s : 2.601939
pz : 0.779860 p : 2.722284
px : 0.993861
py : 0.948563
dz2 : 0.039966 d : 0.524424
dxz : 0.105213
dyz : 0.036869
dx2y2 : 0.180809
dxy : 0.161568
f0 : 0.003180 f : 0.051137
f+1 : 0.004389
f-1 : 0.002595
f+2 : 0.005053
f-2 : 0.007904
f+3 : 0.014183
f-3 : 0.013833
g0 : 0.000146 g : 0.002523
g+1 : 0.000418
g-1 : 0.000176
g+2 : 0.000243
g-2 : 0.000344
g+3 : 0.000137
g-3 : 0.000131
g+4 : 0.000391
g-4 : 0.000539
4 C s : 2.595773 s : 2.595773
pz : 0.778863 p : 2.723660
px : 0.985097
py : 0.959700
dz2 : 0.045804 d : 0.511825
dxz : 0.067434
dyz : 0.061121
dx2y2 : 0.141499
dxy : 0.195967
f0 : 0.003011 f : 0.051662
f+1 : 0.003484
f-1 : 0.004037
f+2 : 0.008946
f-2 : 0.003709
f+3 : 0.014189
f-3 : 0.014285
g0 : 0.000178 g : 0.002510
g+1 : 0.000325
g-1 : 0.000194
g+2 : 0.000328
g-2 : 0.000246
g+3 : 0.000169
g-3 : 0.000153
g+4 : 0.000585
g-4 : 0.000332
5 C s : 2.601540 s : 2.601540
pz : 0.802680 p : 2.771649
px : 0.976905
py : 0.992064
dz2 : 0.065866 d : 0.663419
dxz : 0.074393
dyz : 0.108133
dx2y2 : 0.211483
dxy : 0.203544
f0 : 0.004402 f : 0.066764
f+1 : 0.004893
f-1 : 0.004378
f+2 : 0.007089
f-2 : 0.008984
f+3 : 0.018739
f-3 : 0.018279
g0 : 0.000259 g : 0.003182
g+1 : 0.000288
g-1 : 0.000289
g+2 : 0.000338
g-2 : 0.000302
g+3 : 0.000244
g-3 : 0.000237
g+4 : 0.000590
g-4 : 0.000636
6 C s : 2.640327 s : 2.640327
pz : 0.665477 p : 2.593752
px : 0.983395
py : 0.944880
dz2 : 0.063189 d : 0.842945
dxz : 0.136742
dyz : 0.054077
dx2y2 : 0.364898
dxy : 0.224039
f0 : 0.007013 f : 0.115908
f+1 : 0.009989
f-1 : 0.005406
f+2 : 0.005199
f-2 : 0.019486
f+3 : 0.040046
f-3 : 0.028769
g0 : 0.000593 g : 0.010383
g+1 : 0.001191
g-1 : 0.000692
g+2 : 0.000790
g-2 : 0.001181
g+3 : 0.000482
g-3 : 0.000842
g+4 : 0.001863
g-4 : 0.002750
7 O s : 3.293890 s : 3.293890
pz : 1.229527 p : 4.293460
px : 1.535029
py : 1.528904
dz2 : 0.014116 d : 0.148552
dxz : 0.017771
dyz : 0.012530
dx2y2 : 0.062398
dxy : 0.041739
f0 : 0.001199 f : 0.016787
f+1 : 0.001456
f-1 : 0.000874
f+2 : 0.000490
f-2 : 0.002264
f+3 : 0.006281
f-3 : 0.004221
g0 : 0.000073 g : 0.001626
g+1 : 0.000112
g-1 : 0.000077
g+2 : 0.000078
g-2 : 0.000142
g+3 : 0.000086
g-3 : 0.000142
g+4 : 0.000324
g-4 : 0.000591
8 C s : 2.593081 s : 2.593081
pz : 0.792269 p : 2.727152
px : 0.980472
py : 0.954411
dz2 : 0.042802 d : 0.496006
dxz : 0.096058
dyz : 0.036193
dx2y2 : 0.174018
dxy : 0.146935
f0 : 0.003478 f : 0.051284
f+1 : 0.004671
f-1 : 0.002624
f+2 : 0.005236
f-2 : 0.007533
f+3 : 0.013518
f-3 : 0.014225
g0 : 0.000153 g : 0.002548
g+1 : 0.000391
g-1 : 0.000174
g+2 : 0.000263
g-2 : 0.000313
g+3 : 0.000161
g-3 : 0.000141
g+4 : 0.000390
g-4 : 0.000560
9 H s : 0.675746 s : 0.675746
pz : 0.134480 p : 0.470014
px : 0.189488
py : 0.146046
dz2 : 0.015593 d : 0.180110
dxz : 0.054187
dyz : 0.010198
dx2y2 : 0.043075
dxy : 0.057056
f0 : 0.001407 f : 0.010461
f+1 : 0.001158
f-1 : 0.000379
f+2 : 0.001271
f-2 : 0.001260
f+3 : 0.002724
f-3 : 0.002261
10 H s : 0.793586 s : 0.793586
pz : 0.067528 p : 0.230128
px : 0.107708
py : 0.054892
dz2 : 0.004594 d : 0.059775
dxz : 0.018597
dyz : 0.001511
dx2y2 : 0.015179
dxy : 0.019894
f0 : 0.000209 f : 0.001641
f+1 : 0.000156
f-1 : 0.000044
f+2 : 0.000276
f-2 : 0.000099
f+3 : 0.000428
f-3 : 0.000429
11 H s : 0.795839 s : 0.795839
pz : 0.065623 p : 0.225479
px : 0.054876
py : 0.104981
dz2 : 0.005933 d : 0.058563
dxz : 0.002507
dyz : 0.016281
dx2y2 : 0.015086
dxy : 0.018756
f0 : 0.000143 f : 0.001626
f+1 : 0.000040
f-1 : 0.000244
f+2 : 0.000243
f-2 : 0.000148
f+3 : 0.000391
f-3 : 0.000416
12 H s : 0.784507 s : 0.784507
pz : 0.063096 p : 0.232124
px : 0.090930
py : 0.078099
dz2 : 0.005083 d : 0.059310
dxz : 0.010738
dyz : 0.008586
dx2y2 : 0.021115
dxy : 0.013787
f0 : 0.000177 f : 0.001647
f+1 : 0.000130
f-1 : 0.000110
f+2 : 0.000045
f-2 : 0.000334
f+3 : 0.000463
f-3 : 0.000388
13 H s : 0.820947 s : 0.820947
pz : 0.043016 p : 0.207487
px : 0.043096
py : 0.121375
dz2 : 0.005502 d : 0.051472
dxz : 0.001327
dyz : 0.013394
dx2y2 : 0.013635
dxy : 0.017615
f0 : 0.000108 f : 0.001367
f+1 : 0.000020
f-1 : 0.000207
f+2 : 0.000234
f-2 : 0.000078
f+3 : 0.000404
f-3 : 0.000318
14 H s : 0.784883 s : 0.784883
pz : 0.067150 p : 0.227823
px : 0.054522
py : 0.106151
dz2 : 0.006125 d : 0.059689
dxz : 0.002249
dyz : 0.017270
dx2y2 : 0.015022
dxy : 0.019023
f0 : 0.000147 f : 0.001652
f+1 : 0.000038
f-1 : 0.000259
f+2 : 0.000263
f-2 : 0.000142
f+3 : 0.000404
f-3 : 0.000400
*****************************
* 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 8.3509 8.0000 -0.3509 2.1285 2.1285 -0.0000
1 C 5.7665 6.0000 0.2335 3.9465 3.9465 -0.0000
2 C 6.1481 6.0000 -0.1481 4.0061 4.0061 -0.0000
3 C 6.0654 6.0000 -0.0654 3.9915 3.9915 0.0000
4 C 6.1403 6.0000 -0.1403 3.9970 3.9970 -0.0000
5 C 5.9441 6.0000 0.0559 3.8670 3.8670 -0.0000
6 C 5.8228 6.0000 0.1772 4.0589 4.0589 -0.0000
7 O 8.3395 8.0000 -0.3395 2.1259 2.1259 -0.0000
8 C 6.1268 6.0000 -0.1268 3.9830 3.9830 -0.0000
9 H 0.7572 1.0000 0.2428 1.0367 1.0367 0.0000
10 H 0.9369 1.0000 0.0631 1.0440 1.0440 0.0000
11 H 0.8966 1.0000 0.1034 1.0166 1.0166 0.0000
12 H 0.8574 1.0000 0.1426 1.0182 1.0182 0.0000
13 H 0.9548 1.0000 0.0452 1.0190 1.0190 0.0000
14 H 0.8926 1.0000 0.1074 1.0388 1.0388 0.0000
Mayer bond orders larger than 0.100000
B( 0-O , 1-C ) : 1.0574 B( 0-O , 9-H ) : 0.9759 B( 1-C , 2-C ) : 1.3944
B( 1-C , 8-C ) : 1.3578 B( 2-C , 3-C ) : 1.3918 B( 2-C , 10-H ) : 1.0033
B( 3-C , 4-C ) : 1.4494 B( 3-C , 11-H ) : 0.9768 B( 4-C , 5-C ) : 1.3478
B( 4-C , 12-H ) : 0.9745 B( 5-C , 6-C ) : 1.0310 B( 5-C , 8-C ) : 1.3829
B( 6-C , 7-O ) : 1.9666 B( 6-C , 13-H ) : 0.9598 B( 8-C , 14-H ) : 0.9914
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 52 sec
Total time .... 52.153 sec
Sum of individual times .... 49.637 sec ( 95.2%)
SCF preparation .... 0.555 sec ( 1.1%)
Fock matrix formation .... 43.937 sec ( 84.2%)
Startup .... 0.144 sec ( 0.3% of F)
Split-RI-J .... 36.879 sec ( 83.9% of F)
XC integration .... 8.746 sec ( 19.9% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 1.193 sec ( 13.6% of XC)
Density eval. .... 2.294 sec ( 26.2% of XC)
XC-Functional eval. .... 0.054 sec ( 0.6% of XC)
XC-Potential eval. .... 3.353 sec ( 38.3% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.551 sec ( 1.1%)
Total Energy calculation .... 0.216 sec ( 0.4%)
Population analysis .... 0.201 sec ( 0.4%)
Orbital Transformation .... 0.633 sec ( 1.2%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 1.672 sec ( 3.2%)
SOSCF solution .... 1.873 sec ( 3.6%)
Finished LeanSCF after 52.2 sec
Maximum memory used throughout the entire LEANSCF-calculation: 115.3 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY INTEGRAL CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 15
Number of basis functions ... 1023
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 ( 6 nuclei)
Contact density integrals ... NO ( 0 nuclei)
Nucleus-orbit integrals ... YES ( 6 nuclei)
Geometric perturbations ... NO ( 15 nuclei)
Choice of electric origin ... Center of mass
Position of electric origin ... ( 0.4400, -0.1607, 0.0439)
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 ( 1.1 sec)
Calculating integrals ... SD/FC/EFG integrals done ( 1.1 sec)
Property integrals calculated in 2.5 sec
Maximum memory used throughout the entire PROPINT-calculation: 116.4 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -420.492030548404
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF RESPONSE CALCULATION
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 15
Number of basis functions ... 1023
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 ... 0.439999 -0.160660 0.043947
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Nuclear geometric perturbations ... NO ( 45 perturbations)
Nucleus-orbit perturbations ... YES ( 12 perturbations)
Spin-dipole/Fermi contact perturbations ... YES ( 28 perturbations)
Total number of real perturbations ... 0
Total number of imaginary perturbations ... 12
Total number of triplet perturbations ... 28
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 ... 1023
Dimension of the CPSCF-problem ... 31712
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 12
Perturbation type ... IMAGINARY
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 4.5702e-17 ( 0.5 sec 12/ 12 done)
CP-SCF equations solved in 0.5 sec
Response densities calculated in 0.3 sec
*************************
* TRIPLET PERTURBATIONS *
*************************
-------------------
SHARK CP-SCF DRIVER
-------------------
Dimension of the orbital basis ... 1023
Dimension of the CPSCF-problem ... 31712
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 28
Perturbation type ... TRIPLET
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 6.5250e-01 ( 6.5 sec 0/ 28 done)
ITERATION 1: ||err||_max = 6.5049e-02 ( 5.8 sec 0/ 28 done)
ITERATION 2: ||err||_max = 1.8399e-02 ( 6.2 sec 0/ 28 done)
ITERATION 3: ||err||_max = 3.0313e-03 ( 5.8 sec 2/ 28 done)
ITERATION 4: ||err||_max = 3.3216e-04 ( 5.5 sec 23/ 28 done)
ITERATION 5: ||err||_max = 4.1609e-05 ( 1.2 sec 28/ 28 done)
CP-SCF equations solved in 30.9 sec
Response densities calculated in 0.0 sec
Maximum memory used throughout the entire SCFRESP-calculation: 542.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 15
Number of basis functions ... 1023
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 ... 0.439999 -0.160660 0.043947
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 ( 6 nuclei, 10 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 : -420.4920305484042728 Eh
Basis : AO
X Y Z
Electronic contribution: 1.593233976 -0.896146714 0.235174154
Nuclear contribution : -3.297684033 0.859772904 -0.245787068
-----------------------------------------
Total Dipole Moment : -1.704450057 -0.036373810 -0.010612914
-----------------------------------------
Magnitude (a.u.) : 1.704871163
Magnitude (Debye) : 4.333438114
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.121093 0.037416 0.028584
Rotational constants in MHz : 3630.274157 1121.716676 856.933279
Dipole components along the rotational axes:
x,y,z [a.u.] : -1.681744 0.279859 0.000567
x,y,z [Debye]: -4.274655 0.711344 0.001441
Dipole moment calculation done in 0.0 sec
-----------------------------------------------------------------------
NMR SPIN-SPIN COUPLING CONSTANTS
================================
Number of nuclear pairs to calculate something: 10
----
Number of nuclear pairs to calculate DSO terms: 10
Number of nuclear pairs to calculate PSO terms: 10
Number of nuclear pairs to calculate FC terms: 10
Number of nuclear pairs to calculate SD terms: 10
Number of nuclear pairs to calculate SD/FC terms: 10
-----------------------------------------------------------------------
Performing DSO num. integration ... done ( 0.3 sec)
Processing PSO nuclear pairs ... done ( 0.4 sec)
Processing SD/FC nuclear pairs ... done ( 0.6 sec)
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 10
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.2928
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.2606 -2.6202 0.6074
5.5020 4.0211 -0.2465
-1.3636 -0.3368 2.8276
Paramagnetic contribution to J (Hz):
-0.9584 2.9099 -0.6807
-5.2844 -3.1069 -0.0785
1.3079 0.0128 -3.1846
Fermi-contact contribution to J (Hz):
0.2452 0.0000 0.0000
0.0000 0.2452 0.0000
0.0000 0.0000 0.2452
Spin-dipolar contribution to J (Hz):
0.2583 0.1171 -0.0255
-0.1924 0.2107 -0.0360
0.0488 -0.0307 0.0850
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.5519 0.1132 -0.0310
0.1132 0.6412 -0.1873
-0.0310 -0.1873 -0.0893
Total spin-spin coupling tensor J (Hz):
-0.7461 0.5200 -0.1298
0.1384 2.0113 -0.5484
-0.0379 -0.5420 -0.1161
Diagonalized JT*J matrix:
J[9,10](DSO) 2.761 0.326 4.023 iso= 2.370
J[9,10](PSO) -3.196 -1.012 -3.042 iso= -2.417
J[9,10](FC) 0.245 0.245 0.245 iso= 0.245
J[9,10](SD) 0.077 0.257 0.221 iso= 0.185
J[9,10](SD/FC) -0.135 -0.546 0.681 iso= 0.000
--------------- --------------- --------------- ---------------
J[9,10](Total) -0.248 -0.730 2.127 iso= 0.383
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 11
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5656
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.1064 -0.1236 0.0330
2.9377 -0.0790 -0.2896
-0.7082 -0.3234 -1.3378
Paramagnetic contribution to J (Hz):
1.0937 0.1547 -0.0400
-2.8586 0.1591 0.2581
0.6895 0.2913 1.2915
Fermi-contact contribution to J (Hz):
0.1988 0.0000 0.0000
0.0000 0.1988 0.0000
0.0000 0.0000 0.1988
Spin-dipolar contribution to J (Hz):
0.0080 -0.0001 -0.0002
-0.0257 -0.0030 0.0060
0.0061 0.0063 0.0216
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0865 -0.0131 0.0013
-0.0131 0.0056 0.0193
0.0013 0.0193 0.0808
Total spin-spin coupling tensor J (Hz):
0.1077 0.0180 -0.0059
0.0403 0.2816 -0.0062
-0.0113 -0.0065 0.2548
Diagonalized JT*J matrix:
J[9,11](DSO) -1.618 -1.408 0.503 iso= -0.841
J[9,11](PSO) 1.587 1.354 -0.398 iso= 0.848
J[9,11](FC) 0.199 0.199 0.199 iso= 0.199
J[9,11](SD) 0.013 0.023 -0.009 iso= 0.009
J[9,11](SD/FC) -0.078 0.085 -0.007 iso= -0.000
--------------- --------------- --------------- ---------------
J[9,11](Total) 0.103 0.253 0.288 iso= 0.215
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5436
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.8639 -1.1527 0.3359
-3.3433 -4.4784 0.0096
0.8717 0.0338 -4.2812
Paramagnetic contribution to J (Hz):
-0.4747 1.0232 -0.2978
3.2181 4.2398 0.0051
-0.8349 -0.0193 4.1060
Fermi-contact contribution to J (Hz):
-0.1200 0.0000 0.0000
0.0000 -0.1200 0.0000
0.0000 0.0000 -0.1200
Spin-dipolar contribution to J (Hz):
-0.1350 -0.0444 0.0094
0.0744 -0.0002 -0.0016
-0.0196 -0.0029 -0.0096
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.5219 0.0897 -0.0335
0.0897 0.1196 0.0743
-0.0335 0.0743 0.4023
Total spin-spin coupling tensor J (Hz):
-0.3877 -0.0842 0.0140
0.0389 -0.2391 0.0874
-0.0162 0.0860 0.0975
Diagonalized JT*J matrix:
J[9,14](DSO) -4.283 -2.961 -0.652 iso= -2.632
J[9,14](PSO) 4.111 2.827 0.933 iso= 2.624
J[9,14](FC) -0.120 -0.120 -0.120 iso= -0.120
J[9,14](SD) -0.010 -0.017 -0.118 iso= -0.048
J[9,14](SD/FC) 0.421 0.012 -0.433 iso= 0.000
--------------- --------------- --------------- ---------------
J[9,14](Total) 0.119 -0.258 -0.390 iso= -0.176
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 11
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4942
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.2252 -0.0165 0.0196
7.1018 0.0472 -0.1926
-1.7044 -0.2763 -1.0464
Paramagnetic contribution to J (Hz):
-0.2223 1.0883 -0.2739
-6.3922 -0.0246 0.0890
1.5378 0.1770 0.6288
Fermi-contact contribution to J (Hz):
8.2925 0.0000 0.0000
0.0000 8.2925 0.0000
0.0000 0.0000 8.2925
Spin-dipolar contribution to J (Hz):
0.1594 -0.1608 0.0419
0.2284 0.1558 -0.0537
-0.0529 -0.0581 -0.0637
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0734 -0.0712 0.0154
-0.0712 -0.0698 0.0537
0.0154 0.0537 0.1433
Total spin-spin coupling tensor J (Hz):
8.3814 0.8398 -0.1970
0.8668 8.4011 -0.1037
-0.2041 -0.1038 7.9546
Diagonalized JT*J matrix:
J[10,11](DSO) -3.480 -1.093 3.799 iso= -0.258
J[10,11](PSO) 2.588 0.654 -2.860 iso= 0.127
J[10,11](FC) 8.293 8.293 8.293 iso= 8.293
J[10,11](SD) 0.130 -0.077 0.199 iso= 0.084
J[10,11](SD/FC) -0.005 0.156 -0.151 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,11](Total) 7.526 7.932 9.279 iso= 8.246
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3588
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.6713 -0.0527 0.0523
2.1133 -2.9799 0.0955
-0.4726 0.0701 -2.7107
Paramagnetic contribution to J (Hz):
-0.5596 0.0658 -0.0533
-2.0170 2.8956 -0.0911
0.4514 -0.0667 2.6388
Fermi-contact contribution to J (Hz):
1.1380 0.0000 0.0000
0.0000 1.1380 0.0000
0.0000 0.0000 1.1380
Spin-dipolar contribution to J (Hz):
0.0069 -0.0835 0.0203
0.0894 0.0130 -0.0009
-0.0216 -0.0031 0.0050
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.3399 -0.1544 0.0308
-0.1544 0.1149 0.0263
0.0308 0.0263 0.2250
Total spin-spin coupling tensor J (Hz):
0.9167 -0.2248 0.0501
0.0314 1.1816 0.0298
-0.0120 0.0266 1.2961
Diagonalized JT*J matrix:
J[10,12](DSO) 0.951 -3.282 -2.688 iso= -1.673
J[10,12](PSO) -0.825 3.182 2.617 iso= 1.658
J[10,12](FC) 1.138 1.138 1.138 iso= 1.138
J[10,12](SD) 0.009 0.011 0.005 iso= 0.008
J[10,12](SD/FC) -0.389 0.158 0.231 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,12](Total) 0.885 1.207 1.303 iso= 1.131
-----------------------------------------------------------
NUCLEUS A = H 10 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3345
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.3896 -1.4892 0.3795
-3.1136 -1.3123 -0.4373
0.7739 -0.4187 -2.8551
Paramagnetic contribution to J (Hz):
1.4149 1.4713 -0.3739
2.9791 1.3337 0.4104
-0.7400 0.3931 2.7783
Fermi-contact contribution to J (Hz):
3.1705 0.0000 0.0000
0.0000 3.1705 0.0000
0.0000 0.0000 3.1705
Spin-dipolar contribution to J (Hz):
0.0178 0.0340 -0.0081
-0.0280 0.0147 -0.0037
0.0070 -0.0030 0.0013
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0968 0.1477 -0.0393
0.1477 -0.0805 0.0685
-0.0393 0.0685 0.1773
Total spin-spin coupling tensor J (Hz):
3.1168 0.1637 -0.0418
-0.0149 3.1261 0.0378
0.0016 0.0399 3.2723
Diagonalized JT*J matrix:
J[10,14](DSO) 1.074 -3.665 -2.966 iso= -1.852
J[10,14](PSO) -0.968 3.613 2.882 iso= 1.842
J[10,14](FC) 3.171 3.171 3.171 iso= 3.171
J[10,14](SD) 0.014 0.020 0.001 iso= 0.011
J[10,14](SD/FC) -0.250 0.056 0.194 iso= 0.000
--------------- --------------- --------------- ---------------
J[10,14](Total) 3.040 3.194 3.282 iso= 3.172
-----------------------------------------------------------
NUCLEUS A = H 11 NUCLEUS B = H 12
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5416
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.1935 -5.1636 1.3021
1.8278 -2.9738 0.4445
-0.3910 0.3628 -1.3190
Paramagnetic contribution to J (Hz):
-2.4134 4.9233 -1.2301
-2.5047 2.2345 -0.3718
0.5687 -0.2849 0.8962
Fermi-contact contribution to J (Hz):
8.2184 0.0000 0.0000
0.0000 8.2184 0.0000
0.0000 0.0000 8.2184
Spin-dipolar contribution to J (Hz):
0.1346 -0.2536 0.0633
0.2134 0.0798 -0.0345
-0.0490 -0.0402 -0.0640
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.2679 0.1073 -0.0320
0.1073 0.0504 0.0442
-0.0320 0.0442 0.2178
Total spin-spin coupling tensor J (Hz):
8.8652 -0.3865 0.1034
-0.3562 7.6093 0.0825
0.0968 0.0819 7.9495
Diagonalized JT*J matrix:
J[11,12](DSO) -3.509 -1.227 3.637 iso= -0.366
J[11,12](PSO) 2.618 0.821 -2.721 iso= 0.239
J[11,12](FC) 8.218 8.218 8.218 iso= 8.218
J[11,12](SD) 0.081 -0.073 0.142 iso= 0.050
J[11,12](SD/FC) 0.075 0.229 -0.304 iso= 0.000
--------------- --------------- --------------- ---------------
J[11,12](Total) 7.484 7.968 8.972 iso= 8.141
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 13
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.8130
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.7720 -1.5626 0.3670
-0.2450 1.2466 -0.9800
0.0477 -0.9953 -2.5446
Paramagnetic contribution to J (Hz):
3.6547 1.5851 -0.3726
0.1853 -1.1043 0.9200
-0.0334 0.9363 2.4567
Fermi-contact contribution to J (Hz):
0.0371 0.0000 0.0000
0.0000 0.0371 0.0000
0.0000 0.0000 0.0371
Spin-dipolar contribution to J (Hz):
-0.0217 0.0147 -0.0037
0.0565 -0.0371 0.0080
-0.0138 0.0075 -0.0090
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0348 0.1339 -0.0362
0.1339 -0.2094 0.1191
-0.0362 0.1191 0.2443
Total spin-spin coupling tensor J (Hz):
-0.1367 0.1712 -0.0455
0.1307 -0.0671 0.0671
-0.0357 0.0675 0.1844
Diagonalized JT*J matrix:
J[12,13](DSO) -2.118 -2.786 -0.165 iso= -1.690
J[12,13](PSO) 2.117 2.684 0.207 iso= 1.669
J[12,13](FC) 0.037 0.037 0.037 iso= 0.037
J[12,13](SD) 0.006 -0.007 -0.067 iso= -0.023
J[12,13](SD/FC) 0.004 0.274 -0.277 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,13](Total) 0.045 0.201 -0.266 iso= -0.006
-----------------------------------------------------------
NUCLEUS A = H 12 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3410
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.3308 0.3388 -0.0878
1.8964 0.6616 -0.8271
-0.4657 -0.8464 -2.6439
Paramagnetic contribution to J (Hz):
3.2418 -0.2984 0.0778
-1.8202 -0.5770 0.7905
0.4470 0.8093 2.5825
Fermi-contact contribution to J (Hz):
1.6925 0.0000 0.0000
0.0000 1.6925 0.0000
0.0000 0.0000 1.6925
Spin-dipolar contribution to J (Hz):
-0.0145 -0.0635 0.0151
0.0604 -0.0239 0.0096
-0.0149 0.0082 0.0108
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0622 -0.1212 0.0274
-0.1212 -0.2671 0.1202
0.0274 0.1202 0.2054
Total spin-spin coupling tensor J (Hz):
1.6512 -0.1444 0.0325
0.0154 1.4861 0.0932
-0.0062 0.0913 1.8472
Diagonalized JT*J matrix:
J[12,14](DSO) 1.125 -3.595 -2.844 iso= -1.771
J[12,14](PSO) -1.014 3.488 2.773 iso= 1.749
J[12,14](FC) 1.692 1.692 1.692 iso= 1.692
J[12,14](SD) -0.026 -0.015 0.013 iso= -0.009
J[12,14](SD/FC) -0.334 0.101 0.234 iso= 0.000
--------------- --------------- --------------- ---------------
J[12,14](Total) 1.443 1.672 1.869 iso= 1.662
-----------------------------------------------------------
NUCLEUS A = H 13 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3807
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.4013 -2.1107 0.5243
3.9422 0.3170 0.5163
-0.9438 0.4466 2.1403
Paramagnetic contribution to J (Hz):
-2.6360 2.3852 -0.5776
-3.6636 -0.7330 -0.5058
0.8895 -0.4362 -2.5296
Fermi-contact contribution to J (Hz):
0.1121 0.0000 0.0000
0.0000 0.1121 0.0000
0.0000 0.0000 0.1121
Spin-dipolar contribution to J (Hz):
0.1188 0.1557 -0.0361
-0.1280 0.0474 -0.0217
0.0328 -0.0180 -0.0293
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.6247 0.2566 -0.0537
0.2566 -0.4379 0.0675
-0.0537 0.0675 -0.1872
Total spin-spin coupling tensor J (Hz):
1.6208 0.6868 -0.1431
0.4072 -0.6944 0.0563
-0.0752 0.0599 -0.4936
Diagonalized JT*J matrix:
J[13,14](DSO) 2.259 -0.012 3.611 iso= 1.953
J[13,14](PSO) -2.646 -0.440 -2.813 iso= -1.966
J[13,14](FC) 0.112 0.112 0.112 iso= 0.112
J[13,14](SD) -0.034 0.052 0.119 iso= 0.046
J[13,14](SD/FC) -0.170 -0.488 0.658 iso= -0.000
--------------- --------------- --------------- ---------------
J[13,14](Total) -0.478 -0.776 1.688 iso= 0.144
-----------------------------------------------------------------------------
SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz)
-----------------------------------------------------------------------------
9 H 10 H 11 H 12 H 13 H 14 H
9 H 0.000 0.383 0.215 0.000 0.000 -0.176
10 H 0.383 0.000 8.246 1.131 0.000 3.172
11 H 0.215 8.246 0.000 8.141 0.000 0.000
12 H 0.000 1.131 8.141 0.000 -0.006 1.662
13 H 0.000 0.000 0.000 -0.006 0.000 0.144
14 H -0.176 3.172 0.000 1.662 0.144 0.000
NMR spin-spin coupling calculation done in 1.5 sec
Maximum memory used throughout the entire PROP-calculation: 118.2 MB
--------------------------------
SUGGESTED CITATIONS FOR THIS RUN
--------------------------------
Below you find a list of papers that are relevant to this ORCA run
We neither can nor want to force you to cite these papers, but we appreciate if you do
You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
The only thing we kindly ask in return is that you cite our papers,
We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.
Please note that relegating all ORCA citations to the supporting information does *not* help us.
SI sections are not indexed - citations you put there will not count into any citation statistics
But we need these citations in order to attract the funding resources that allow us to do what we are doing
Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper
In addition to the list printed below, the program has created the file orca_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 ... 96.861 sec (= 1.614 min)
Startup calculation ... 3.900 sec (= 0.065 min) 4.0 %
SCF iterations ... 53.913 sec (= 0.899 min) 55.7 %
Property integrals ... 3.523 sec (= 0.059 min) 3.6 %
SCF Response ... 33.324 sec (= 0.555 min) 34.4 %
Property calculations ... 2.201 sec (= 0.037 min) 2.3 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 1 minutes 37 seconds 565 msec
Reference in New Issue View Git Blame Copy Permalink