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*****************
* O R C A *
*****************
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,###########'''' ''''###############################
,#####'' ,,,,##########,,,, '''####''' '####
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' ,,###'''' '''############,,,
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,#'' '''#######################'''
' ''''####''''
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,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
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'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
Program Version 6.1.0 - RELEASE -
(GIT: $679e74b$)
($2025-06-10 18:02:51 +0200$)
With contributions from (in alphabetic order):
[Max-Planck-Institut fuer Kohlenforschung]
Daniel Aravena : Magnetic Suceptibility
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Dmytro Bykov : pre 5.0 version of the SCF Hessian
Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Pauline Colinet : FMM embedding
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Ingolf Harden : AUTO-CI MPn and infrastructure
Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
Axel Koslowski : Symmetry handling
Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
Spencer Leger : CASSCF response
Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
Dimitrios Pantazis : SARC Basis sets
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
Petra Pikulova : Analytic Raman intensities
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Shashank Vittal Rao : ES-AILFT, MagRelax
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
Bernardo de Souza : ESD, SOC TD-DFT
Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
Van Anh Tran : RI-MP2 g-tensors
Willem Van den Heuvel : Paramagnetic NMR
Zikuan Wang : NOTCH, Electric field optimization
Frank Wennmohs : Technical directorship and infrastructure
Hang Xu : AUTO-CI-Response properties
[FACCTs GmbH]
Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
[Other institutions]
V. Asgeirsson : NEB
Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
Martin Brehm : Molecular dynamics
Ronald Cardenas : ETS/NOCV
Martina Colucci : COVALED
Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
Marvin Friede : D4 for Fr, Ra, Ac-Lr
Lars Goerigk : TD-DFT with DH, B97 family of functionals
Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
Waldemar Hujo : DFT-NL
H. Jonsson : NEB
Holger Kruse : gCP
Marcel Mueller : wB97X-3c, vDZP basis set
Hagen Neugebauer : wr2SCAN, Native XTB
Gianluca Regni : ADLD/ADEX
Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Frank Weinhold : gennbo (NPA and NBO analysis)
Simon Mueller : openCOSMO-RS
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
Liviu Ungur et al : ANISO software
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 7.0.0
For citations please refer to: https://libxc.gitlab.io
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Shared memory : Shared parallel matrices
BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED
Core in use : SapphireRapids
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Thu Jul 16 12:02:51 2026
* Host name: algochem-pc1
* Process ID: 26120
* Working dir.: /home/kilian/NMRProject/Vanilla/m-Coumaricacid
***********************************
***************************************
The coordinates will be read from file: orca_opt.xyz
***************************************
Information: The global flag for NMR shieldings has been found
==>> will calculate the shieldings for all atoms in the system
================================================================================
----- Orbital basis set information -----
Your calculation utilizes the basis: pcSseg-3
F. Jensen, J. Chem. Theory Comput. 11, 132 (2015).
----- AuxJ basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxC basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxJK basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxX basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
NOTE: Magnetic properties with GIAOs requested for meta-GGA functional
=> Setting %eprnmr tau = Dobson
================================================================================
INPUT FILE
================================================================================
NAME = orca_nmr.inp
| 1> !TPSS pcSseg-3 autoaux tightscf NMR
| 2>
| 3> %PAL NPROCS 10 END
| 4>
| 5> *xyzfile 0 1 orca_opt.xyz
| 6>
| 7> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
O 4.579374 0.385663 -0.048745
C 3.544755 -0.498489 0.016542
C 2.239493 0.193213 -0.040537
C 1.090098 -0.526312 0.010773
C -0.282443 -0.025993 -0.031257
C -0.601400 1.349489 -0.133565
C -1.939905 1.755993 -0.168112
C -2.983250 0.821444 -0.102963
C -2.682165 -0.551593 -0.001128
O -3.722041 -1.425720 0.059106
C -1.338534 -0.964391 0.034165
O 3.718244 -1.704662 0.110051
H 5.389833 -0.166187 -0.003387
H 2.256300 1.290166 -0.124288
H 1.214014 -1.620948 0.094671
H 0.200834 2.098839 -0.185567
H -2.182420 2.826602 -0.247704
H -4.037675 1.131754 -0.129482
H -3.364965 -2.330855 0.126202
H -1.098149 -2.038012 0.114320
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 8.653763 0.728797 -0.092115
1 C 6.0000 0 12.011 6.698616 -0.942008 0.031260
2 C 6.0000 0 12.011 4.232028 0.365120 -0.076604
3 C 6.0000 0 12.011 2.059987 -0.994586 0.020358
4 C 6.0000 0 12.011 -0.533740 -0.049120 -0.059067
5 C 6.0000 0 12.011 -1.136481 2.550165 -0.252401
6 C 6.0000 0 12.011 -3.665889 3.318346 -0.317686
7 C 6.0000 0 12.011 -5.637525 1.552304 -0.194572
8 C 6.0000 0 12.011 -5.068557 -1.042360 -0.002132
9 O 8.0000 0 15.999 -7.033638 -2.694220 0.111694
10 C 6.0000 0 12.011 -2.529463 -1.822435 0.064562
11 O 8.0000 0 15.999 7.026463 -3.221344 0.207966
12 H 1.0000 0 1.008 10.185308 -0.314048 -0.006401
13 H 1.0000 0 1.008 4.263789 2.438060 -0.234870
14 H 1.0000 0 1.008 2.294154 -3.063148 0.178902
15 H 1.0000 0 1.008 0.379521 3.966231 -0.350671
16 H 1.0000 0 1.008 -4.124176 5.341504 -0.468093
17 H 1.0000 0 1.008 -7.630100 2.138705 -0.244686
18 H 1.0000 0 1.008 -6.358862 -4.404678 0.238487
19 H 1.0000 0 1.008 -2.075201 -3.851285 0.216033
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.362506376731 0.00000000 0.00000000
C 2 1 0 1.478316122380 111.40648627 0.00000000
C 3 2 1 1.357003245298 119.88780528 179.95396692
C 4 3 2 1.461490478704 127.79623059 179.96862322
C 5 4 3 1.415680481972 123.11237907 359.84880773
C 6 5 4 1.399297906898 119.97059905 180.02158909
C 7 6 5 1.402210759703 121.12995993 0.00000000
C 8 7 6 1.409344935713 119.58473044 0.00000000
O 9 8 7 1.359804486778 117.78149935 180.02324558
C 9 8 7 1.406055492793 119.47120655 0.02316444
O 2 1 3 1.222168430345 122.43198805 179.99692690
H 1 2 3 0.981549571517 105.06651930 179.97137296
H 3 2 1 1.100273870206 117.12531607 359.95067339
H 4 3 2 1.104817641946 115.67179124 0.00000000
H 6 5 4 1.099003649339 120.09531939 0.00000000
H 7 6 5 1.100614393223 119.67920357 179.99882191
H 8 7 6 1.099457881906 121.62562736 180.00207329
H 10 9 8 0.975333025800 108.64130012 179.96117695
H 11 9 8 1.103119134043 119.72240170 179.96966938
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.574763907744 0.00000000 0.00000000
C 2 1 0 2.793612610659 111.40648627 0.00000000
C 3 2 1 2.564364496456 119.88780528 179.95396692
C 4 3 2 2.761816752084 127.79623059 179.96862322
C 5 4 3 2.675248404065 123.11237907 359.84880773
C 6 5 4 2.644289823807 119.97059905 180.02158909
C 7 6 5 2.649794317876 121.12995993 0.00000000
C 8 7 6 2.663275956726 119.58473044 0.00000000
O 9 8 7 2.569658075687 117.78149935 180.02324558
C 9 8 7 2.657059810475 119.47120655 0.02316444
O 2 1 3 2.309563622876 122.43198805 179.99692690
H 1 2 3 1.854859877035 105.06651930 179.97137296
H 3 2 1 2.079216287000 117.12531607 359.95067339
H 4 3 2 2.087802771203 115.67179124 0.00000000
H 6 5 4 2.076815917430 120.09531939 0.00000000
H 7 6 5 2.079859782244 119.67920357 179.99882191
H 8 7 6 2.077674292584 121.62562736 180.00207329
H 10 9 8 1.843112308132 108.64130012 179.96117695
H 11 9 8 2.084593056429 119.72240170 179.96966938
---------------------
BASIS SET INFORMATION
---------------------
There are 3 groups of distinct atoms
Group 1 Type O : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1}
Group 2 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1}
Group 3 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1}
Atom 0O basis set group => 1
Atom 1C basis set group => 2
Atom 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 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 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
Atom 19H basis set group => 3
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 3 groups of distinct atoms
Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0O basis set group => 1
Atom 1C basis set group => 2
Atom 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 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 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
Atom 19H basis set group => 3
---------------------------------
AUXILIARY/C BASIS SET INFORMATION
---------------------------------
There are 3 groups of distinct atoms
Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0O basis set group => 1
Atom 1C basis set group => 2
Atom 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 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 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
Atom 19H basis set group => 3
----------------------------------
AUXILIARY/JK BASIS SET INFORMATION
----------------------------------
There are 3 groups of distinct atoms
Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0O basis set group => 1
Atom 1C basis set group => 2
Atom 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 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 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
Atom 19H basis set group => 3
---------------------------------
AUXILIARY/X BASIS SET INFORMATION
---------------------------------
There are 3 groups of distinct atoms
Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0O basis set group => 1
Atom 1C basis set group => 2
Atom 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 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 12H basis set group => 3
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
Atom 19H basis set group => 3
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 20
Number of basis functions ... 1128
Number of shells ... 328
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 ... 5035
# of shells in Aux-J ... 1139
Maximum angular momentum in Aux-J ... 5
Auxiliary J/K fitting basis ... AVAILABLE
# of basis functions in Aux-JK ... 5035
# of shells in Aux-JK ... 1139
Maximum angular momentum in Aux-JK ... 5
Auxiliary Correlation fitting basis ... AVAILABLE
# of basis functions in Aux-C ... 5035
# of shells in Aux-C ... 1139
Maximum angular momentum in Aux-C ... 5
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 328
=> 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 ... 53956
Shell pairs after pre-screening ... 37894
Total number of primitive shell pairs ... 136092
Primitive shell pairs kept ... 69073
la=0 lb=0: 3391 shell pairs
la=1 lb=0: 8719 shell pairs
la=1 lb=1: 5564 shell pairs
la=2 lb=0: 4369 shell pairs
la=2 lb=1: 5530 shell pairs
la=2 lb=2: 1417 shell pairs
la=3 lb=0: 2101 shell pairs
la=3 lb=1: 2611 shell pairs
la=3 lb=2: 1295 shell pairs
la=3 lb=3: 315 shell pairs
la=4 lb=0: 798 shell pairs
la=4 lb=1: 998 shell pairs
la=4 lb=2: 504 shell pairs
la=4 lb=3: 231 shell pairs
la=4 lb=4: 51 shell pairs
Checking whether 4 symmetric matrices of dimension 1128 fit in memory
:Max Core in MB = 4096.00
MB in use = 56.18
MB left = 4039.82
MB needed = 19.43
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.0 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.1 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.1 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 614.905177220847 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 3.244e-06
Time for diagonalization ... 0.143 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.131 sec
Total time needed ... 0.284 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 ... 102800
Total number of batches ... 1616
Average number of points per batch ... 63
Average number of grid points per atom ... 5140
Grids setup in 0.6 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 5.1 seconds
Maximum memory used throughout the entire STARTUP-calculation: 108.8 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 .... TPSS
Correlation Functional Correlation .... TPSS
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 5.000000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 5035
General Settings:
Integral files IntName .... orca_nmr
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 86
Basis Dimension Dim .... 1128
Nuclear Repulsion ENuc .... 614.9051772208 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 ( 0.3 sec)
Making the grid ... done ( 0.2 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.4 sec)
promolecular density results
# of electrons = 85.998707479
EX = -72.797221143
EC = -2.868620063
EX+EC = -75.665841206
Transforming the Hamiltonian ... done ( 0.1 sec)
Diagonalizing the Hamiltonian ... done ( 0.1 sec)
Back transforming the eigenvectors ... done ( 0.1 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 1.2 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
Finished Guess after 2.0 sec
Maximum memory used throughout the entire GUESS-calculation: 101.1 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 -573.4976241276084465 0.00e+00 1.17e-03 4.37e-02 2.85e-01 0.700 7.2
Warning: op=0 Small HOMO/LUMO gap ( 0.099) - skipping pre-diagonalization
Will do a full diagonalization
2 -573.6464370578354419 -1.49e-01 8.66e-04 2.58e-02 8.47e-02 0.700 6.2
***Turning on AO-DIIS***
3 -573.6972077010854036 -5.08e-02 5.40e-04 1.63e-02 2.79e-02 0.700 5.8
4 -573.7282441656794845 -3.10e-02 1.18e-03 3.52e-02 1.48e-02 0.000 5.9
5 -573.7987944380184899 -7.06e-02 1.72e-04 4.23e-03 6.96e-03 0.000 6.6
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -573.7993239732819575 -5.30e-04 8.80e-05 2.19e-03 2.19e-03 4.3
*** Restarting incremental Fock matrix formation ***
7 -573.7993651639766313 -4.12e-05 7.88e-05 2.36e-03 5.31e-04 3.6
8 -573.7993187522132530 4.64e-05 2.14e-05 9.19e-04 1.35e-03 3.1
9 -573.7993775171668176 -5.88e-05 1.11e-05 2.59e-04 9.87e-05 3.1
10 -573.7993761512390165 1.37e-06 3.89e-06 1.02e-04 2.39e-04 3.9
11 -573.7993780392654344 -1.89e-06 3.24e-06 7.58e-05 4.26e-05 3.7
12 -573.7993779431795929 9.61e-08 1.36e-06 4.53e-05 6.55e-05 3.8
13 -573.7993780724872295 -1.29e-07 2.02e-06 5.46e-05 7.62e-06 3.4
14 -573.7993780081372961 6.43e-08 9.94e-07 2.06e-05 1.14e-05 3.7
15 -573.7993781153635382 -1.07e-07 1.70e-06 5.51e-05 4.17e-06 3.3
16 -573.7993781816873025 -6.63e-08 1.60e-06 4.39e-05 7.23e-06 3.5
17 -573.7993781198844090 6.18e-08 1.74e-06 3.43e-05 1.77e-06 3.2
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 17 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -573.79937806407736 Eh -15613.87487 eV
Components:
Nuclear Repulsion : 614.90517722084689 Eh 16732.42053 eV
Electronic Energy : -1188.70455528492448 Eh -32346.29540 eV
One Electron Energy: -1999.28230396969889 Eh -54403.23730 eV
Two Electron Energy: 810.57774868477452 Eh 22056.94189 eV
Virial components:
Potential Energy : -1145.01898526075638 Eh -31157.55061 eV
Kinetic Energy : 571.21960719667914 Eh 15543.67574 eV
Virial Ratio : 2.00451625055390
DFT components:
N(Alpha) : 43.000059925759 electrons
N(Beta) : 43.000059925759 electrons
N(Total) : 86.000119851519 electrons
E(X) : -74.784203152725 Eh
E(C) : -2.885372263378 Eh
E(XC) : -77.669575416103 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -6.1803e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.4337e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.7408e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.1910e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.7705e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 8.0088e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.932355 -515.1756
1 2.0000 -18.930840 -515.1343
2 2.0000 -18.867715 -513.4166
3 2.0000 -10.113347 -275.1982
4 2.0000 -10.068222 -273.9703
5 2.0000 -10.022875 -272.7363
6 2.0000 -10.022618 -272.7293
7 2.0000 -10.012847 -272.4634
8 2.0000 -10.011910 -272.4379
9 2.0000 -10.010669 -272.4041
10 2.0000 -10.007934 -272.3297
11 2.0000 -10.005848 -272.2730
12 2.0000 -1.031182 -28.0599
13 2.0000 -1.012231 -27.5442
14 2.0000 -0.942268 -25.6404
15 2.0000 -0.809645 -22.0316
16 2.0000 -0.753342 -20.4995
17 2.0000 -0.704473 -19.1697
18 2.0000 -0.694658 -18.9026
19 2.0000 -0.624902 -17.0044
20 2.0000 -0.587849 -15.9962
21 2.0000 -0.564375 -15.3574
22 2.0000 -0.526813 -14.3353
23 2.0000 -0.486841 -13.2476
24 2.0000 -0.480344 -13.0708
25 2.0000 -0.458863 -12.4863
26 2.0000 -0.438231 -11.9249
27 2.0000 -0.427100 -11.6220
28 2.0000 -0.407971 -11.1015
29 2.0000 -0.402875 -10.9628
30 2.0000 -0.394213 -10.7271
31 2.0000 -0.386032 -10.5045
32 2.0000 -0.372625 -10.1396
33 2.0000 -0.360737 -9.8162
34 2.0000 -0.347451 -9.4546
35 2.0000 -0.331303 -9.0152
36 2.0000 -0.330545 -8.9946
37 2.0000 -0.317892 -8.6503
38 2.0000 -0.287765 -7.8305
39 2.0000 -0.275415 -7.4944
40 2.0000 -0.239424 -6.5151
41 2.0000 -0.231039 -6.2869
42 2.0000 -0.211919 -5.7666
43 0.0000 -0.104791 -2.8515
44 0.0000 -0.046721 -1.2713
45 0.0000 -0.021931 -0.5968
46 0.0000 -0.020931 -0.5696
47 0.0000 -0.005586 -0.1520
48 0.0000 0.001691 0.0460
49 0.0000 0.017518 0.4767
50 0.0000 0.021414 0.5827
51 0.0000 0.036253 0.9865
52 0.0000 0.037282 1.0145
53 0.0000 0.046849 1.2748
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 O : -0.358139
1 C : 0.494643
2 C : -0.281863
3 C : 0.029062
4 C : 0.022006
5 C : -0.124225
6 C : -0.104259
7 C : -0.203345
8 C : 0.212377
9 O : -0.332350
10 C : -0.102866
11 O : -0.449148
12 H : 0.286590
13 H : 0.098352
14 H : 0.105892
15 H : 0.117784
16 H : 0.099346
17 H : 0.140788
18 H : 0.265402
19 H : 0.083952
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 O s : 3.745406 s : 3.745406
pz : 1.741090 p : 4.577033
px : 1.242927
py : 1.593016
dz2 : 0.004762 d : 0.032585
dxz : 0.003646
dyz : 0.005681
dx2y2 : 0.004368
dxy : 0.014128
f0 : 0.000396 f : 0.002847
f+1 : 0.000502
f-1 : 0.000330
f+2 : 0.000052
f-2 : 0.000320
f+3 : 0.000424
f-3 : 0.000822
g0 : 0.000020 g : 0.000268
g+1 : 0.000012
g-1 : 0.000018
g+2 : 0.000005
g-2 : 0.000046
g+3 : 0.000006
g-3 : 0.000021
g+4 : 0.000079
g-4 : 0.000063
1 C s : 3.046183 s : 3.046183
pz : 0.771017 p : 2.198770
px : 0.760133
py : 0.667620
dz2 : 0.015100 d : 0.242379
dxz : 0.029840
dyz : 0.056188
dx2y2 : 0.063873
dxy : 0.077377
f0 : 0.002085 f : 0.016514
f+1 : 0.000671
f-1 : 0.000830
f+2 : 0.001872
f-2 : 0.002487
f+3 : 0.006179
f-3 : 0.002389
g0 : 0.000046 g : 0.001511
g+1 : 0.000079
g-1 : 0.000194
g+2 : 0.000090
g-2 : 0.000091
g+3 : 0.000042
g-3 : 0.000188
g+4 : 0.000391
g-4 : 0.000390
2 C s : 3.302581 s : 3.302581
pz : 1.003928 p : 2.896826
px : 0.900490
py : 0.992409
dz2 : 0.005923 d : 0.074003
dxz : 0.017367
dyz : 0.008231
dx2y2 : 0.025482
dxy : 0.017001
f0 : 0.001184 f : 0.007877
f+1 : 0.000864
f-1 : 0.000940
f+2 : 0.000466
f-2 : 0.000682
f+3 : 0.002086
f-3 : 0.001656
g0 : 0.000020 g : 0.000575
g+1 : 0.000039
g-1 : 0.000027
g+2 : 0.000035
g-2 : 0.000044
g+3 : 0.000003
g-3 : 0.000095
g+4 : 0.000165
g-4 : 0.000146
3 C s : 3.247102 s : 3.247102
pz : 0.866257 p : 2.643060
px : 0.791354
py : 0.985448
dz2 : 0.004321 d : 0.072084
dxz : 0.027499
dyz : 0.005550
dx2y2 : 0.018073
dxy : 0.016641
f0 : 0.001038 f : 0.008120
f+1 : 0.000673
f-1 : 0.000756
f+2 : 0.000575
f-2 : 0.000832
f+3 : 0.002497
f-3 : 0.001749
g0 : 0.000021 g : 0.000571
g+1 : 0.000058
g-1 : 0.000023
g+2 : 0.000032
g-2 : 0.000041
g+3 : 0.000009
g-3 : 0.000084
g+4 : 0.000157
g-4 : 0.000146
4 C s : 3.327882 s : 3.327882
pz : 0.937005 p : 2.536947
px : 0.790250
py : 0.809691
dz2 : 0.003340 d : 0.101235
dxz : 0.024135
dyz : 0.027850
dx2y2 : 0.028895
dxy : 0.017013
f0 : 0.001659 f : 0.011245
f+1 : 0.000783
f-1 : 0.000828
f+2 : 0.000892
f-2 : 0.000994
f+3 : 0.003326
f-3 : 0.002764
g0 : 0.000027 g : 0.000685
g+1 : 0.000043
g-1 : 0.000049
g+2 : 0.000039
g-2 : 0.000042
g+3 : 0.000043
g-3 : 0.000086
g+4 : 0.000174
g-4 : 0.000182
5 C s : 3.230721 s : 3.230721
pz : 0.967857 p : 2.810434
px : 0.922900
py : 0.919677
dz2 : 0.006248 d : 0.073694
dxz : 0.015493
dyz : 0.015751
dx2y2 : 0.009720
dxy : 0.026481
f0 : 0.001203 f : 0.008802
f+1 : 0.000822
f-1 : 0.000967
f+2 : 0.001102
f-2 : 0.000389
f+3 : 0.002272
f-3 : 0.002046
g0 : 0.000021 g : 0.000574
g+1 : 0.000037
g-1 : 0.000033
g+2 : 0.000044
g-2 : 0.000033
g+3 : 0.000040
g-3 : 0.000058
g+4 : 0.000168
g-4 : 0.000140
6 C s : 3.190804 s : 3.190804
pz : 0.934566 p : 2.826745
px : 0.874473
py : 1.017706
dz2 : 0.005000 d : 0.077208
dxz : 0.024983
dyz : 0.007962
dx2y2 : 0.024740
dxy : 0.014523
f0 : 0.001191 f : 0.008902
f+1 : 0.000828
f-1 : 0.000955
f+2 : 0.000534
f-2 : 0.001068
f+3 : 0.002276
f-3 : 0.002051
g0 : 0.000021 g : 0.000600
g+1 : 0.000052
g-1 : 0.000028
g+2 : 0.000035
g-2 : 0.000043
g+3 : 0.000037
g-3 : 0.000062
g+4 : 0.000156
g-4 : 0.000166
7 C s : 3.227503 s : 3.227503
pz : 0.978066 p : 2.890063
px : 1.021805
py : 0.890192
dz2 : 0.005577 d : 0.076511
dxz : 0.009155
dyz : 0.021222
dx2y2 : 0.029199
dxy : 0.011359
f0 : 0.001228 f : 0.008679
f+1 : 0.001051
f-1 : 0.000947
f+2 : 0.000638
f-2 : 0.000878
f+3 : 0.002066
f-3 : 0.001871
g0 : 0.000021 g : 0.000589
g+1 : 0.000029
g-1 : 0.000041
g+2 : 0.000042
g-2 : 0.000039
g+3 : 0.000037
g-3 : 0.000062
g+4 : 0.000151
g-4 : 0.000165
8 C s : 3.191081 s : 3.191081
pz : 0.931221 p : 2.425334
px : 0.747934
py : 0.746179
dz2 : 0.008050 d : 0.155736
dxz : 0.037766
dyz : 0.033882
dx2y2 : 0.032016
dxy : 0.044022
f0 : 0.002123 f : 0.014471
f+1 : 0.000917
f-1 : 0.000957
f+2 : 0.001009
f-2 : 0.002394
f+3 : 0.003554
f-3 : 0.003516
g0 : 0.000034 g : 0.001001
g+1 : 0.000106
g-1 : 0.000087
g+2 : 0.000064
g-2 : 0.000056
g+3 : 0.000055
g-3 : 0.000102
g+4 : 0.000246
g-4 : 0.000251
9 O s : 3.714845 s : 3.714845
pz : 1.777706 p : 4.578074
px : 1.551527
py : 1.248841
dz2 : 0.004272 d : 0.036091
dxz : 0.007444
dyz : 0.004022
dx2y2 : 0.009845
dxy : 0.010508
f0 : 0.000424 f : 0.003063
f+1 : 0.000394
f-1 : 0.000537
f+2 : 0.000046
f-2 : 0.000345
f+3 : 0.000678
f-3 : 0.000638
g0 : 0.000020 g : 0.000278
g+1 : 0.000022
g-1 : 0.000010
g+2 : 0.000012
g-2 : 0.000042
g+3 : 0.000010
g-3 : 0.000018
g+4 : 0.000069
g-4 : 0.000075
10 C s : 3.249578 s : 3.249578
pz : 0.998811 p : 2.774846
px : 0.838594
py : 0.937441
dz2 : 0.006630 d : 0.069106
dxz : 0.023311
dyz : 0.006687
dx2y2 : 0.022890
dxy : 0.009587
f0 : 0.001326 f : 0.008770
f+1 : 0.000872
f-1 : 0.000992
f+2 : 0.000571
f-2 : 0.001014
f+3 : 0.002219
f-3 : 0.001777
g0 : 0.000021 g : 0.000567
g+1 : 0.000048
g-1 : 0.000025
g+2 : 0.000034
g-2 : 0.000039
g+3 : 0.000034
g-3 : 0.000063
g+4 : 0.000150
g-4 : 0.000152
11 O s : 3.755736 s : 3.755736
pz : 1.432213 p : 4.643755
px : 1.792274
py : 1.419268
dz2 : 0.005190 d : 0.044988
dxz : 0.000854
dyz : 0.014288
dx2y2 : 0.014452
dxy : 0.010204
f0 : 0.000410 f : 0.004294
f+1 : 0.000068
f-1 : 0.000754
f+2 : 0.000724
f-2 : 0.000098
f+3 : 0.000940
f-3 : 0.001301
g0 : 0.000027 g : 0.000374
g+1 : 0.000002
g-1 : 0.000062
g+2 : 0.000054
g-2 : 0.000013
g+3 : 0.000011
g-3 : 0.000043
g+4 : 0.000091
g-4 : 0.000071
12 H s : 0.626760 s : 0.626760
pz : 0.032512 p : 0.077483
px : 0.015666
py : 0.029304
dz2 : 0.000446 d : 0.008849
dxz : 0.002697
dyz : 0.001353
dx2y2 : 0.002063
dxy : 0.002291
f0 : 0.000027 f : 0.000318
f+1 : 0.000053
f-1 : 0.000024
f+2 : 0.000009
f-2 : 0.000035
f+3 : 0.000057
f-3 : 0.000114
13 H s : 0.846666 s : 0.846666
pz : 0.016776 p : 0.049426
px : 0.012297
py : 0.020353
dz2 : 0.000696 d : 0.005472
dxz : 0.000057
dyz : 0.001412
dx2y2 : 0.001742
dxy : 0.001565
f0 : 0.000002 f : 0.000084
f+1 : -0.000000
f-1 : 0.000033
f+2 : 0.000002
f-2 : -0.000000
f+3 : -0.000006
f-3 : 0.000053
14 H s : 0.837006 s : 0.837006
pz : 0.013711 p : 0.051260
px : 0.015218
py : 0.022331
dz2 : 0.000665 d : 0.005755
dxz : 0.000120
dyz : 0.001277
dx2y2 : 0.001897
dxy : 0.001797
f0 : 0.000001 f : 0.000086
f+1 : 0.000000
f-1 : 0.000032
f+2 : 0.000002
f-2 : 0.000000
f+3 : 0.000004
f-3 : 0.000046
15 H s : 0.828078 s : 0.828078
pz : 0.017815 p : 0.048908
px : 0.017638
py : 0.013455
dz2 : 0.000689 d : 0.005147
dxz : 0.000712
dyz : 0.000605
dx2y2 : 0.001521
dxy : 0.001620
f0 : 0.000001 f : 0.000083
f+1 : 0.000018
f-1 : 0.000016
f+2 : 0.000000
f-2 : -0.000000
f+3 : 0.000018
f-3 : 0.000030
16 H s : 0.848646 s : 0.848646
pz : 0.016966 p : 0.046921
px : 0.010703
py : 0.019252
dz2 : 0.000650 d : 0.005006
dxz : 0.000116
dyz : 0.001194
dx2y2 : 0.001504
dxy : 0.001541
f0 : 0.000001 f : 0.000081
f+1 : 0.000001
f-1 : 0.000031
f+2 : 0.000000
f-2 : 0.000000
f+3 : 0.000016
f-3 : 0.000031
17 H s : 0.808964 s : 0.808964
pz : 0.016250 p : 0.045092
px : 0.019048
py : 0.009794
dz2 : 0.000686 d : 0.005075
dxz : 0.001170
dyz : 0.000106
dx2y2 : 0.001492
dxy : 0.001622
f0 : 0.000001 f : 0.000082
f+1 : 0.000032
f-1 : 0.000002
f+2 : -0.000001
f-2 : -0.000000
f+3 : 0.000020
f-3 : 0.000028
18 H s : 0.633897 s : 0.633897
pz : 0.038358 p : 0.090630
px : 0.029523
py : 0.022749
dz2 : 0.000571 d : 0.009736
dxz : 0.000607
dyz : 0.003870
dx2y2 : 0.001451
dxy : 0.003237
f0 : 0.000033 f : 0.000335
f+1 : 0.000011
f-1 : 0.000072
f+2 : 0.000030
f-2 : 0.000020
f+3 : 0.000097
f-3 : 0.000073
19 H s : 0.861301 s : 0.861301
pz : 0.018696 p : 0.049310
px : 0.011172
py : 0.019442
dz2 : 0.000693 d : 0.005351
dxz : 0.000126
dyz : 0.001236
dx2y2 : 0.001635
dxy : 0.001661
f0 : 0.000002 f : 0.000085
f+1 : 0.000002
f-1 : 0.000031
f+2 : 0.000001
f-2 : 0.000000
f+3 : 0.000019
f-3 : 0.000030
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 O : 0.583774
1 C : -0.620289
2 C : 0.092072
3 C : 0.115554
4 C : -0.097891
5 C : 0.097474
6 C : 0.084191
7 C : 0.107252
8 C : -0.255950
9 O : 0.593558
10 C : 0.112401
11 O : 0.241502
12 H : -0.318754
13 H : -0.076739
14 H : -0.055604
15 H : -0.072450
16 H : -0.068411
17 H : -0.066878
18 H : -0.325787
19 H : -0.069026
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 O s : 3.028221 s : 3.028221
pz : 1.469972 p : 4.188023
px : 1.239339
py : 1.478711
dz2 : 0.023533 d : 0.178831
dxz : 0.019009
dyz : 0.015181
dx2y2 : 0.055189
dxy : 0.065918
f0 : 0.001508 f : 0.019854
f+1 : 0.001966
f-1 : 0.001161
f+2 : 0.000157
f-2 : 0.002541
f+3 : 0.006196
f-3 : 0.006326
g0 : 0.000085 g : 0.001296
g+1 : 0.000132
g-1 : 0.000094
g+2 : 0.000105
g-2 : 0.000230
g+3 : 0.000064
g-3 : 0.000122
g+4 : 0.000118
g-4 : 0.000347
1 C s : 2.567627 s : 2.567627
pz : 0.699381 p : 2.615133
px : 0.897105
py : 1.018647
dz2 : 0.100818 d : 1.221973
dxz : 0.123429
dyz : 0.219503
dx2y2 : 0.336814
dxy : 0.441410
f0 : 0.010138 f : 0.200164
f+1 : 0.008475
f-1 : 0.017011
f+2 : 0.022704
f-2 : 0.023532
f+3 : 0.075403
f-3 : 0.042902
g0 : 0.000733 g : 0.015391
g+1 : 0.000841
g-1 : 0.002786
g+2 : 0.001518
g-2 : 0.001978
g+3 : 0.000354
g-3 : 0.000962
g+4 : 0.003116
g-4 : 0.003103
2 C s : 2.561510 s : 2.561510
pz : 0.806126 p : 2.790765
px : 0.993092
py : 0.991546
dz2 : 0.047170 d : 0.500570
dxz : 0.068501
dyz : 0.024030
dx2y2 : 0.204194
dxy : 0.156675
f0 : 0.002938 f : 0.052188
f+1 : 0.004971
f-1 : 0.004225
f+2 : 0.002855
f-2 : 0.006208
f+3 : 0.018485
f-3 : 0.012506
g0 : 0.000139 g : 0.002896
g+1 : 0.000313
g-1 : 0.000205
g+2 : 0.000444
g-2 : 0.000389
g+3 : 0.000026
g-3 : 0.000179
g+4 : 0.000730
g-4 : 0.000471
3 C s : 2.553199 s : 2.553199
pz : 0.721549 p : 2.719021
px : 1.009361
py : 0.988111
dz2 : 0.045790 d : 0.554073
dxz : 0.115044
dyz : 0.020977
dx2y2 : 0.217624
dxy : 0.154639
f0 : 0.002719 f : 0.055168
f+1 : 0.005166
f-1 : 0.003716
f+2 : 0.003732
f-2 : 0.007669
f+3 : 0.019120
f-3 : 0.013045
g0 : 0.000129 g : 0.002984
g+1 : 0.000499
g-1 : 0.000189
g+2 : 0.000457
g-2 : 0.000357
g+3 : 0.000043
g-3 : 0.000139
g+4 : 0.000712
g-4 : 0.000460
4 C s : 2.545694 s : 2.545694
pz : 0.786263 p : 2.765712
px : 0.973962
py : 1.005487
dz2 : 0.057435 d : 0.710296
dxz : 0.090973
dyz : 0.111203
dx2y2 : 0.220940
dxy : 0.229745
f0 : 0.004423 f : 0.072777
f+1 : 0.004944
f-1 : 0.004829
f+2 : 0.007624
f-2 : 0.009272
f+3 : 0.023895
f-3 : 0.017790
g0 : 0.000130 g : 0.003412
g+1 : 0.000357
g-1 : 0.000436
g+2 : 0.000389
g-2 : 0.000418
g+3 : 0.000106
g-3 : 0.000178
g+4 : 0.000688
g-4 : 0.000710
5 C s : 2.545613 s : 2.545613
pz : 0.788977 p : 2.761655
px : 0.993441
py : 0.979237
dz2 : 0.046544 d : 0.536277
dxz : 0.058578
dyz : 0.062504
dx2y2 : 0.152871
dxy : 0.215780
f0 : 0.002778 f : 0.056093
f+1 : 0.004540
f-1 : 0.004628
f+2 : 0.009125
f-2 : 0.002848
f+3 : 0.017256
f-3 : 0.014918
g0 : 0.000135 g : 0.002888
g+1 : 0.000313
g-1 : 0.000288
g+2 : 0.000395
g-2 : 0.000450
g+3 : 0.000080
g-3 : 0.000092
g+4 : 0.000756
g-4 : 0.000379
6 C s : 2.552994 s : 2.552994
pz : 0.768375 p : 2.749931
px : 1.003737
py : 0.977819
dz2 : 0.044009 d : 0.553416
dxz : 0.108893
dyz : 0.027821
dx2y2 : 0.207842
dxy : 0.164851
f0 : 0.002649 f : 0.056540
f+1 : 0.004600
f-1 : 0.004287
f+2 : 0.004185
f-2 : 0.008887
f+3 : 0.017120
f-3 : 0.014812
g0 : 0.000126 g : 0.002928
g+1 : 0.000471
g-1 : 0.000214
g+2 : 0.000427
g-2 : 0.000405
g+3 : 0.000059
g-3 : 0.000095
g+4 : 0.000524
g-4 : 0.000606
7 C s : 2.551756 s : 2.551756
pz : 0.792429 p : 2.763102
px : 0.986916
py : 0.983757
dz2 : 0.047231 d : 0.519644
dxz : 0.031487
dyz : 0.087546
dx2y2 : 0.194882
dxy : 0.158499
f0 : 0.002865 f : 0.055319
f+1 : 0.004582
f-1 : 0.004729
f+2 : 0.005116
f-2 : 0.007116
f+3 : 0.016688
f-3 : 0.014223
g0 : 0.000141 g : 0.002927
g+1 : 0.000227
g-1 : 0.000380
g+2 : 0.000463
g-2 : 0.000370
g+3 : 0.000064
g-3 : 0.000135
g+4 : 0.000431
g-4 : 0.000715
8 C s : 2.544589 s : 2.544589
pz : 0.784496 p : 2.665837
px : 0.942943
py : 0.938397
dz2 : 0.074628 d : 0.910417
dxz : 0.149299
dyz : 0.130786
dx2y2 : 0.274176
dxy : 0.281527
f0 : 0.007592 f : 0.127230
f+1 : 0.009510
f-1 : 0.007562
f+2 : 0.009760
f-2 : 0.023051
f+3 : 0.034878
f-3 : 0.034877
g0 : 0.000360 g : 0.007878
g+1 : 0.001137
g-1 : 0.000860
g+2 : 0.000671
g-2 : 0.001064
g+3 : 0.000194
g-3 : 0.000502
g+4 : 0.001521
g-4 : 0.001568
9 O s : 3.010550 s : 3.010550
pz : 1.505033 p : 4.182084
px : 1.431930
py : 1.245121
dz2 : 0.020661 d : 0.192091
dxz : 0.026370
dyz : 0.019104
dx2y2 : 0.070318
dxy : 0.055637
f0 : 0.002082 f : 0.020326
f+1 : 0.001021
f-1 : 0.002012
f+2 : 0.000417
f-2 : 0.002691
f+3 : 0.007560
f-3 : 0.004544
g0 : 0.000077 g : 0.001392
g+1 : 0.000136
g-1 : 0.000137
g+2 : 0.000157
g-2 : 0.000190
g+3 : 0.000109
g-3 : 0.000138
g+4 : 0.000080
g-4 : 0.000367
10 C s : 2.544616 s : 2.544616
pz : 0.807910 p : 2.761668
px : 0.986428
py : 0.967331
dz2 : 0.049092 d : 0.522468
dxz : 0.096458
dyz : 0.025619
dx2y2 : 0.197482
dxy : 0.153817
f0 : 0.002979 f : 0.055914
f+1 : 0.005078
f-1 : 0.004373
f+2 : 0.004217
f-2 : 0.008165
f+3 : 0.016469
f-3 : 0.014633
g0 : 0.000132 g : 0.002933
g+1 : 0.000431
g-1 : 0.000200
g+2 : 0.000456
g-2 : 0.000376
g+3 : 0.000082
g-3 : 0.000106
g+4 : 0.000528
g-4 : 0.000623
11 O s : 3.243026 s : 3.243026
pz : 1.307278 p : 4.348761
px : 1.551577
py : 1.489907
dz2 : 0.017036 d : 0.146160
dxz : 0.001428
dyz : 0.031266
dx2y2 : 0.046155
dxy : 0.050275
f0 : 0.001469 f : 0.018702
f+1 : 0.000427
f-1 : 0.002725
f+2 : 0.002480
f-2 : 0.000353
f+3 : 0.006272
f-3 : 0.004975
g0 : 0.000101 g : 0.001848
g+1 : 0.000008
g-1 : 0.000225
g+2 : 0.000211
g-2 : 0.000084
g+3 : 0.000053
g-3 : 0.000168
g+4 : 0.000469
g-4 : 0.000529
12 H s : 0.654499 s : 0.654499
pz : 0.122182 p : 0.465506
px : 0.173509
py : 0.169815
dz2 : 0.016734 d : 0.188254
dxz : 0.042834
dyz : 0.019792
dx2y2 : 0.053399
dxy : 0.055495
f0 : 0.001381 f : 0.010495
f+1 : 0.000952
f-1 : 0.000556
f+2 : 0.000367
f-2 : 0.001997
f+3 : 0.003099
f-3 : 0.002143
13 H s : 0.769762 s : 0.769762
pz : 0.064380 p : 0.240864
px : 0.054744
py : 0.121740
dz2 : 0.005830 d : 0.064394
dxz : 0.000201
dyz : 0.019880
dx2y2 : 0.017273
dxy : 0.021210
f0 : 0.000201 f : 0.001719
f+1 : 0.000033
f-1 : 0.000214
f+2 : 0.000354
f-2 : 0.000014
f+3 : 0.000550
f-3 : 0.000353
14 H s : 0.751653 s : 0.751653
pz : 0.053099 p : 0.237909
px : 0.059541
py : 0.125268
dz2 : 0.005928 d : 0.064359
dxz : 0.000408
dyz : 0.017428
dx2y2 : 0.018289
dxy : 0.022305
f0 : 0.000171 f : 0.001683
f+1 : 0.000038
f-1 : 0.000212
f+2 : 0.000301
f-2 : 0.000022
f+3 : 0.000561
f-3 : 0.000380
15 H s : 0.767043 s : 0.767043
pz : 0.066603 p : 0.239800
px : 0.092275
py : 0.080922
dz2 : 0.005667 d : 0.063884
dxz : 0.010692
dyz : 0.009005
dx2y2 : 0.021551
dxy : 0.016970
f0 : 0.000203 f : 0.001722
f+1 : 0.000125
f-1 : 0.000114
f+2 : 0.000012
f-2 : 0.000349
f+3 : 0.000483
f-3 : 0.000436
16 H s : 0.774464 s : 0.774464
pz : 0.062587 p : 0.229544
px : 0.052899
py : 0.114058
dz2 : 0.005668 d : 0.062717
dxz : 0.001131
dyz : 0.017464
dx2y2 : 0.017597
dxy : 0.020857
f0 : 0.000187 f : 0.001685
f+1 : 0.000043
f-1 : 0.000199
f+2 : 0.000266
f-2 : 0.000074
f+3 : 0.000483
f-3 : 0.000434
17 H s : 0.770993 s : 0.770993
pz : 0.064649 p : 0.230401
px : 0.112112
py : 0.053640
dz2 : 0.005557 d : 0.063766
dxz : 0.018171
dyz : 0.001533
dx2y2 : 0.018078
dxy : 0.020427
f0 : 0.000204 f : 0.001718
f+1 : 0.000187
f-1 : 0.000049
f+2 : 0.000251
f-2 : 0.000109
f+3 : 0.000479
f-3 : 0.000439
18 H s : 0.648388 s : 0.648388
pz : 0.133396 p : 0.478454
px : 0.143545
py : 0.201514
dz2 : 0.016800 d : 0.188222
dxz : 0.009031
dyz : 0.056396
dx2y2 : 0.044541
dxy : 0.061455
f0 : 0.001468 f : 0.010722
f+1 : 0.000356
f-1 : 0.001189
f+2 : 0.001395
f-2 : 0.001156
f+3 : 0.002534
f-3 : 0.002625
19 H s : 0.765906 s : 0.765906
pz : 0.069019 p : 0.236868
px : 0.053690
py : 0.114159
dz2 : 0.005734 d : 0.064536
dxz : 0.001190
dyz : 0.019082
dx2y2 : 0.017838
dxy : 0.020692
f0 : 0.000204 f : 0.001716
f+1 : 0.000042
f-1 : 0.000198
f+2 : 0.000294
f-2 : 0.000078
f+3 : 0.000469
f-3 : 0.000431
*****************************
* 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 8.3581 8.0000 -0.3581 2.1301 2.1301 -0.0000
1 C 5.5054 6.0000 0.4946 4.1356 4.1356 0.0000
2 C 6.2819 6.0000 -0.2819 3.8942 3.8942 -0.0000
3 C 5.9709 6.0000 0.0291 3.7216 3.7216 -0.0000
4 C 5.9780 6.0000 0.0220 3.6364 3.6364 0.0000
5 C 6.1242 6.0000 -0.1242 3.8302 3.8302 0.0000
6 C 6.1043 6.0000 -0.1043 3.9304 3.9304 0.0000
7 C 6.2033 6.0000 -0.2033 3.8570 3.8570 -0.0000
8 C 5.7876 6.0000 0.2124 3.8680 3.8680 0.0000
9 O 8.3323 8.0000 -0.3323 2.1377 2.1377 -0.0000
10 C 6.1029 6.0000 -0.1029 3.7803 3.7803 0.0000
11 O 8.4491 8.0000 -0.4491 2.0975 2.0975 0.0000
12 H 0.7134 1.0000 0.2866 0.9976 0.9976 -0.0000
13 H 0.9016 1.0000 0.0984 1.0368 1.0368 -0.0000
14 H 0.8941 1.0000 0.1059 1.0249 1.0249 -0.0000
15 H 0.8822 1.0000 0.1178 1.0135 1.0135 0.0000
16 H 0.9007 1.0000 0.0993 1.0356 1.0356 0.0000
17 H 0.8592 1.0000 0.1408 1.0259 1.0259 -0.0000
18 H 0.7346 1.0000 0.2654 1.0168 1.0168 -0.0000
19 H 0.9160 1.0000 0.0840 1.0375 1.0375 -0.0000
Mayer bond orders larger than 0.100000
B( 0-O , 1-C ) : 1.1214 B( 0-O , 12-H ) : 0.9193 B( 1-C , 2-C ) : 1.0723
B( 1-C , 11-O ) : 1.9070 B( 2-C , 3-C ) : 1.6255 B( 2-C , 13-H ) : 1.0340
B( 3-C , 4-C ) : 0.9953 B( 3-C , 14-H ) : 1.0328 B( 4-C , 5-C ) : 1.2497
B( 4-C , 10-C ) : 1.2848 B( 5-C , 6-C ) : 1.3960 B( 5-C , 15-H ) : 1.0202
B( 6-C , 7-C ) : 1.3754 B( 6-C , 16-H ) : 1.0234 B( 7-C , 8-C ) : 1.3199
B( 7-C , 17-H ) : 1.0171 B( 8-C , 9-O ) : 1.0979 B( 8-C , 10-C ) : 1.3533
B( 9-O , 18-H ) : 0.9646 B( 10-C , 19-H ) : 1.0306
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 1 min 18 sec
Total time .... 78.827 sec
Sum of individual times .... 75.784 sec ( 96.1%)
SCF preparation .... 0.714 sec ( 0.9%)
Fock matrix formation .... 67.507 sec ( 85.6%)
Startup .... 0.180 sec ( 0.3% of F)
Split-RI-J .... 44.545 sec ( 66.0% of F)
XC integration .... 24.996 sec ( 37.0% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 1.938 sec ( 7.8% of XC)
Density eval. .... 8.514 sec ( 34.1% of XC)
XC-Functional eval. .... 0.165 sec ( 0.7% of XC)
XC-Potential eval. .... 12.568 sec ( 50.3% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.727 sec ( 0.9%)
Total Energy calculation .... 0.318 sec ( 0.4%)
Population analysis .... 0.187 sec ( 0.2%)
Orbital Transformation .... 0.735 sec ( 0.9%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 3.578 sec ( 4.5%)
SOSCF solution .... 2.018 sec ( 2.6%)
Finished LeanSCF after 78.9 sec
Maximum memory used throughout the entire LEANSCF-calculation: 126.1 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY INTEGRAL CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 20
Number of basis functions ... 1128
Max core memory ... 4096 MB
Dipole integrals ... YES
Quadrupole integrals ... NO
Linear momentum integrals ... NO
Angular momentum integrals ... NO
Higher moments length integrals ... NO
Higher moments velocity integrals ... NO
Kinetic energy integrals ... NO
GIAO right hand sides ... YES
GIAO dipole derivative integrals ... NO
SOC integrals ... NO
EPR diamagnetic integrals (GIAO) ... NO
EPR gauge integrals ... NO
Field gradient integrals ... NO ( 0 nuclei)
Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei)
Contact density integrals ... NO ( 0 nuclei)
Nucleus-orbit integrals ... NO ( 0 nuclei)
Geometric perturbations ... NO ( 20 nuclei)
Tau option for meta-GGA DFT with GIAOs ... Dobson
Choice of electric origin ... Center of mass
Position of electric origin ... ( 0.4155, -0.2769, -0.0395)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000)
Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec)
Calculating integrals ... GIAO Right Hand Sides
-> RI used in SCF. Same chosen for GIAO calculation.
One-electron GIAO integrals (SHARK) ... done ( 0.3 sec)
Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 21.3 sec)
DFT XC-terms ... done ( 29.6 sec)
Extracting occupied and virtual blocks ...
Operator 0 NO= 43 NV=1085
Transforming and RHS contribution ... done
Adding eps_i * S(B)_ai terms ... done
Projecting overlap derivatives ... done ( 0.3 sec)
Recalculating density on grid ... done ( 0.9 sec)
Calculating the xc-kernel ... done ( 0.1 sec)
Building VXC[dS/dB_ij] ... done ( 8.0 sec)
Transforming to MO basis ... done
Summing VXC[dS/dB_ij] into RHS contribs.... done
GIAO Right hand sides done ( 61.4 sec)
Property integrals calculated in 61.5 sec
Maximum memory used throughout the entire PROPINT-calculation: 284.7 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -573.799378064077
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF RESPONSE CALCULATION
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 20
Number of basis functions ... 1128
Max core memory ... 4096 MB
Electric field perturbation ... NO
Quadrupolar field perturbation ... NO
Magnetic field perturbation (no GIAO) ... NO
Magnetic field perturbation (with GIAO) ... YES
Linear momentum (velocity) perturbation ... NO
Spin-orbit coupling perturbation ... NO
Choice of electric origin ... Center of mass
Position of electric origin ... 0.415527 -0.276903 -0.039475
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Nuclear geometric perturbations ... NO ( 60 perturbations)
Nucleus-orbit perturbations ... NO ( 0 perturbations)
Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations)
Total number of real perturbations ... 0
Total number of imaginary perturbations ... 3
Total number of triplet perturbations ... 0
Total number of SOC perturbations ... 0
Using XC Grid ... (orca_nmr.grid_cpscf.tmp)
Recalculating density on grid ... (orca_nmr.grho_cpscf0.tmp) done
Calculating the xc-kernel ... (orca_nmr.fxc_cpscf0.tmp) done
***************************
* IMAGINARY PERTURBATIONS *
***************************
-------------------
SHARK CP-SCF DRIVER
-------------------
Dimension of the orbital basis ... 1128
Dimension of the CPSCF-problem ... 46655
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 3
Perturbation type ... IMAGINARY
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 1.8326e-01 ( 2.3 sec 0/ 3 done)
ITERATION 1: ||err||_max = 2.1936e-03 ( 2.0 sec 0/ 3 done)
ITERATION 2: ||err||_max = 3.7537e-05 ( 2.1 sec 3/ 3 done)
CP-SCF equations solved in 6.4 sec
Response densities calculated in 0.2 sec
Maximum memory used throughout the entire SCFRESP-calculation: 160.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 20
Number of basis functions ... 1128
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 ... 0.415527 -0.276903 -0.039475
General magnetic properties:
Magnetizability ... NO
EPR properties:
g-Tensor (aka g-matrix) ... NO
Zero-Field splitting spin-orbit ... NO
Zero-field splitting spin-spin ... NO
Hyperfine couplings ... NO ( 0 nuclei)
Quadrupole couplings ... NO ( 0 nuclei)
Contact density ... NO ( 0 nuclei)
NMR properties:
Chemical shifts ... YES ( 20 nuclei)
Spin-rotation constants ... NO ( 0 nuclei)
Spin-spin couplings ... NO ( 0 nuclei, 0 pairs)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Properties with geometric perturbations:
SCF Hessian ... NO
IR spectrum ... NO
VCD spectrum ... NO
X-ray spectroscopy properties:
SCF XES/XAS/RIXS spectra ... NO
SCF SOC stabilization energy ... NO
Diagonal Born-Oppenheimer correction ... NO
-------------
DIPOLE MOMENT
-------------
Method : SCF
Type of density : Electron Density
Multiplicity : 1
Irrep : 0
Energy : -573.7993780640773593 Eh
Basis : AO
X Y Z
Electronic contribution: 2.595059842 -1.929417354 0.151527351
Nuclear contribution : -3.114369467 2.183385539 -0.173783666
-----------------------------------------
Total Dipole Moment : -0.519309625 0.253968185 -0.022256316
-----------------------------------------
Magnitude (a.u.) : 0.578513327
Magnitude (Debye) : 1.470464017
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.087399 0.012642 0.011044
Rotational constants in MHz : 2620.150791 378.992512 331.100608
Dipole components along the rotational axes:
x,y,z [a.u.] : -0.530671 0.230354 -0.001627
x,y,z [Debye]: -1.348860 0.585513 -0.004136
Dipole moment calculation done in 0.1 sec
GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 3.3 sec)
-------------------
CHEMICAL SHIELDINGS (ppm)
-------------------
Method : SCF
Type of density : Electron Density
Type of derivative : Magnetic Field (with GIAOs) (Direction=X)
Multiplicity : 1
Irrep : 0
Basis : AO
--------------
Nucleus 0O :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
409.518 4.526 -0.440
0.921 390.319 -1.251
0.046 -1.583 370.384
Paramagnetic contribution to the shielding tensor (ppm):
-273.862 71.502 -5.392
178.671 -331.917 6.315
-13.930 6.268 -254.524
Total shielding tensor (ppm):
135.655 76.028 -5.832
179.592 58.403 5.064
-13.885 4.685 115.860
Diagonalized sT*s matrix:
sDSO 391.279 370.285 408.657 iso= 390.074
sPSO -412.487 -254.017 -193.799 iso= -286.768
--------------- --------------- ---------------
Total -21.208 116.268 214.858 iso= 103.306
Orientation:
X -0.3821827 -0.0030004 -0.9240819
Y 0.9212501 0.0770572 -0.3812617
Z -0.0723511 0.9970222 0.0266858
--------------
Nucleus 1C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
255.289 -0.783 0.075
-2.951 261.732 -2.771
0.330 -2.950 223.323
Paramagnetic contribution to the shielding tensor (ppm):
-333.946 -15.523 0.766
-38.322 -225.590 4.815
2.435 5.057 -159.278
Total shielding tensor (ppm):
-78.657 -16.306 0.842
-41.273 36.142 2.044
2.764 2.107 64.045
Diagonalized sT*s matrix:
sDSO 261.815 223.111 255.417 iso= 246.781
sPSO -227.806 -158.912 -332.096 iso= -239.605
--------------- --------------- ---------------
Total 34.010 64.199 -76.680 iso= 7.176
Orientation:
X 0.0322510 -0.0028615 -0.9994757
Y 0.9965450 0.0766691 0.0319369
Z -0.0765375 0.9970525 -0.0053243
--------------
Nucleus 2C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
271.948 -0.835 0.065
-2.285 257.751 -1.120
0.236 -0.981 245.336
Paramagnetic contribution to the shielding tensor (ppm):
-228.402 49.932 -4.125
42.890 -260.056 12.345
-3.441 12.219 -103.190
Total shielding tensor (ppm):
43.546 49.098 -4.060
40.605 -2.306 11.224
-3.205 11.238 142.146
Diagonalized sT*s matrix:
sDSO 264.518 265.269 245.248 iso= 258.345
sPSO -293.936 -195.478 -102.234 iso= -197.216
--------------- --------------- ---------------
Total -29.418 69.791 143.015 iso= 61.129
Orientation:
X -0.6052851 0.7960076 -0.0013570
Y 0.7936290 0.6036063 0.0762390
Z -0.0615060 -0.0450694 0.9970886
--------------
Nucleus 3C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
271.807 1.056 -0.055
-2.000 252.084 -0.390
0.205 -0.713 243.539
Paramagnetic contribution to the shielding tensor (ppm):
-266.616 44.108 -3.728
41.834 -311.993 15.298
-3.620 15.697 -110.693
Total shielding tensor (ppm):
5.191 45.163 -3.783
39.834 -59.909 14.907
-3.415 14.984 132.846
Diagonalized sT*s matrix:
sDSO 268.367 255.558 243.505 iso= 255.810
sPSO -242.545 -337.251 -109.506 iso= -229.767
--------------- --------------- ---------------
Total 25.822 -81.693 133.999 iso= 26.043
Orientation:
X 0.9180900 -0.3963606 -0.0030150
Y 0.3954018 0.9152842 0.0768914
Z -0.0277171 -0.0717853 0.9970349
--------------
Nucleus 4C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
264.884 -2.026 0.269
-1.337 255.469 -1.177
0.172 -1.192 239.222
Paramagnetic contribution to the shielding tensor (ppm):
-310.459 12.639 -1.771
13.556 -256.221 13.260
-1.881 13.211 -77.571
Total shielding tensor (ppm):
-45.575 10.613 -1.502
12.219 -0.752 12.084
-1.709 12.019 161.651
Diagonalized sT*s matrix:
sDSO 255.282 265.157 239.136 iso= 253.192
sPSO -254.108 -313.550 -76.593 iso= -214.750
--------------- --------------- ---------------
Total 1.174 -48.393 162.543 iso= 38.441
Orientation:
X 0.2221890 0.9749953 -0.0040327
Y 0.9724539 -0.2213071 0.0731886
Z -0.0704660 0.0201833 0.9973100
--------------
Nucleus 5C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
267.210 -6.707 0.567
-4.199 260.786 -1.173
0.406 -1.033 246.626
Paramagnetic contribution to the shielding tensor (ppm):
-264.366 -37.913 2.111
-38.223 -256.683 13.182
2.255 12.900 -77.643
Total shielding tensor (ppm):
2.844 -44.620 2.678
-42.422 4.103 12.009
2.661 11.866 168.983
Diagonalized sT*s matrix:
sDSO 259.988 268.094 246.540 iso= 258.207
sPSO -297.963 -224.033 -76.696 iso= -199.564
--------------- --------------- ---------------
Total -37.975 44.062 169.844 iso= 58.643
Orientation:
X 0.8195546 -0.5729949 -0.0026458
Y 0.5716537 0.8173023 0.0723116
Z -0.0392718 -0.0607758 0.9973786
--------------
Nucleus 6C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
270.327 3.144 -0.027
2.918 259.557 -1.933
-0.084 -1.683 236.388
Paramagnetic contribution to the shielding tensor (ppm):
-241.348 17.286 -1.938
15.611 -315.495 18.181
-1.772 17.855 -73.623
Total shielding tensor (ppm):
28.979 20.430 -1.966
18.529 -55.938 16.248
-1.856 16.171 162.766
Diagonalized sT*s matrix:
sDSO 271.053 258.972 236.248 iso= 255.424
sPSO -237.945 -320.235 -72.286 iso= -210.155
--------------- --------------- ---------------
Total 33.107 -61.263 163.962 iso= 45.269
Orientation:
X 0.9839239 -0.1785519 -0.0035957
Y 0.1783367 0.9812715 0.0728167
Z -0.0094732 -0.0722873 0.9973389
--------------
Nucleus 7C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
262.175 5.214 -0.106
4.684 270.198 -2.498
-0.255 -2.397 236.723
Paramagnetic contribution to the shielding tensor (ppm):
-281.687 14.972 -1.983
11.744 -233.418 11.416
-1.710 11.378 -79.883
Total shielding tensor (ppm):
-19.512 20.185 -2.089
16.427 36.781 8.918
-1.965 8.981 156.840
Diagonalized sT*s matrix:
sDSO 260.689 271.863 236.544 iso= 256.366
sPSO -284.919 -231.030 -79.038 iso= -198.329
--------------- --------------- ---------------
Total -24.230 40.833 157.506 iso= 58.036
Orientation:
X 0.9836542 0.1800138 -0.0044051
Y -0.1792095 0.9810586 0.0735385
Z 0.0175596 -0.0715471 0.9972826
--------------
Nucleus 8C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
260.725 3.638 -0.123
3.248 260.948 -1.827
-0.195 -1.744 236.702
Paramagnetic contribution to the shielding tensor (ppm):
-292.784 -43.433 2.507
-36.759 -290.891 11.917
2.168 11.854 -127.966
Total shielding tensor (ppm):
-32.059 -39.796 2.384
-33.511 -29.943 10.090
1.973 10.110 108.736
Diagonalized sT*s matrix:
sDSO 257.454 264.350 236.571 iso= 252.792
sPSO -252.284 -332.255 -127.101 iso= -237.214
--------------- --------------- ---------------
Total 5.170 -67.905 109.469 iso= 15.578
Orientation:
X -0.7352117 0.6778307 -0.0030376
Y 0.6758228 0.7333643 0.0737589
Z -0.0522237 -0.0521756 0.9972715
--------------
Nucleus 9O :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
391.984 4.094 -0.349
12.930 408.622 -1.077
-0.886 -1.453 388.260
Paramagnetic contribution to the shielding tensor (ppm):
-199.835 36.950 -2.671
34.206 -227.258 3.058
-2.817 3.293 -182.249
Total shielding tensor (ppm):
192.149 41.044 -3.020
47.137 181.364 1.981
-3.703 1.840 206.011
Diagonalized sT*s matrix:
sDSO 393.049 388.185 407.631 iso= 396.289
sPSO -250.915 -182.027 -176.400 iso= -203.114
--------------- --------------- ---------------
Total 142.134 206.158 231.232 iso= 193.175
Orientation:
X -0.6561436 -0.0008145 -0.7546356
Y 0.7524311 0.0756818 -0.6543086
Z -0.0576451 0.9971317 0.0490452
--------------
Nucleus 10C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
269.259 2.847 -0.061
0.706 257.997 -0.858
-0.021 -0.979 243.991
Paramagnetic contribution to the shielding tensor (ppm):
-214.454 5.302 -0.826
10.651 -271.837 11.655
-0.982 11.775 -112.859
Total shielding tensor (ppm):
54.805 8.149 -0.886
11.358 -13.840 10.797
-1.004 10.796 131.132
Diagonalized sT*s matrix:
sDSO 257.818 269.497 243.932 iso= 257.082
sPSO -273.698 -213.452 -112.000 iso= -199.717
--------------- --------------- ---------------
Total -15.880 56.046 131.932 iso= 57.366
Orientation:
X -0.0974900 0.9952331 -0.0025832
Y 0.9925126 0.0974148 0.0736821
Z -0.0735825 -0.0046194 0.9972784
--------------
Nucleus 11O :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
401.530 -6.131 0.248
-2.707 417.707 -2.839
0.286 -3.060 378.206
Paramagnetic contribution to the shielding tensor (ppm):
-609.015 -25.112 0.790
-15.660 -667.581 43.210
-0.375 43.445 -107.288
Total shielding tensor (ppm):
-207.485 -31.243 1.038
-18.368 -249.874 40.371
-0.089 40.385 270.918
Diagonalized sT*s matrix:
sDSO 407.189 412.266 377.988 iso= 399.148
sPSO -603.810 -676.120 -103.954 iso= -461.295
--------------- --------------- ---------------
Total -196.621 -263.854 274.034 iso= -62.147
Orientation:
X -0.9210883 0.3893341 -0.0039247
Y 0.3878989 0.9184703 0.0771145
Z -0.0336281 -0.0695069 0.9970145
--------------
Nucleus 12H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
41.688 -7.273 0.456
-6.232 26.732 -1.691
0.595 -1.733 4.865
Paramagnetic contribution to the shielding tensor (ppm):
-10.500 3.713 -0.151
6.484 -4.785 1.729
-0.586 1.756 17.548
Total shielding tensor (ppm):
31.188 -3.560 0.304
0.252 21.947 0.039
0.009 0.023 22.413
Diagonalized sT*s matrix:
sDSO 24.757 4.732 43.795 iso= 24.428
sPSO -3.089 17.683 -12.330 iso= 0.755
--------------- --------------- ---------------
Total 21.668 22.415 31.465 iso= 25.183
Orientation:
X -0.2069317 0.0032888 0.9783499
Y -0.9754996 -0.0770434 -0.2060698
Z 0.0746977 -0.9970223 0.0191509
--------------
Nucleus 13H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
32.726 -0.770 -0.045
-0.802 39.849 -0.676
0.048 -0.567 32.772
Paramagnetic contribution to the shielding tensor (ppm):
-3.315 2.181 -0.039
0.321 -16.912 0.535
0.010 0.426 -11.722
Total shielding tensor (ppm):
29.411 1.410 -0.084
-0.481 22.938 -0.141
0.058 -0.142 21.049
Diagonalized sT*s matrix:
sDSO 32.719 39.985 32.644 iso= 35.116
sPSO -11.680 -17.068 -3.202 iso= -10.650
--------------- --------------- ---------------
Total 21.039 22.917 29.442 iso= 24.466
Orientation:
X -0.0025789 -0.0893351 -0.9959983
Y 0.0748238 0.9931923 -0.0892772
Z 0.9971934 -0.0747546 0.0041230
--------------
Nucleus 14H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
32.900 -1.644 0.041
-0.833 38.073 0.170
0.046 0.024 38.664
Paramagnetic contribution to the shielding tensor (ppm):
-4.371 3.112 -0.126
1.937 -17.364 -0.155
-0.102 -0.010 -17.847
Total shielding tensor (ppm):
28.529 1.469 -0.085
1.104 20.708 0.015
-0.056 0.014 20.817
Diagonalized sT*s matrix:
sDSO 38.321 38.676 32.640 iso= 36.546
sPSO -17.821 -17.857 -3.904 iso= -13.194
--------------- --------------- ---------------
Total 20.500 20.819 28.735 iso= 23.351
Orientation:
X -0.1620480 -0.0043771 -0.9867732
Y 0.9834831 0.0809941 -0.1618670
Z -0.0806314 0.9967050 0.0088201
--------------
Nucleus 15H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
37.691 5.306 -0.429
5.773 34.897 -0.046
-0.403 0.121 35.753
Paramagnetic contribution to the shielding tensor (ppm):
-11.091 -8.158 0.660
-7.820 -10.159 -0.337
0.568 -0.487 -16.057
Total shielding tensor (ppm):
26.599 -2.852 0.232
-2.047 24.738 -0.384
0.165 -0.366 19.696
Diagonalized sT*s matrix:
sDSO 35.754 41.060 31.527 iso= 36.114
sPSO -16.085 -18.001 -3.221 iso= -12.436
--------------- --------------- ---------------
Total 19.668 23.060 28.305 iso= 23.678
Orientation:
X -0.0030597 0.5767435 -0.8169195
Y 0.0725490 0.8148987 0.5750451
Z 0.9973602 -0.0575072 -0.0443355
--------------
Nucleus 16H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
28.281 -3.454 0.352
-3.591 42.116 -1.829
0.288 -1.606 20.425
Paramagnetic contribution to the shielding tensor (ppm):
-1.342 4.032 -0.373
4.175 -18.022 1.576
-0.314 1.353 0.251
Total shielding tensor (ppm):
26.939 0.579 -0.021
0.585 24.094 -0.254
-0.026 -0.253 20.676
Diagonalized sT*s matrix:
sDSO 20.290 43.071 27.461 iso= 30.274
sPSO 0.367 -19.074 -0.407 iso= -6.371
--------------- --------------- ---------------
Total 20.658 23.998 27.054 iso= 23.903
Orientation:
X -0.0031268 -0.1939528 -0.9810059
Y 0.0740593 0.9782717 -0.1936483
Z 0.9972489 -0.0732581 0.0113051
--------------
Nucleus 17H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
41.493 -3.787 0.601
-4.435 28.880 -1.224
0.426 -1.177 13.115
Paramagnetic contribution to the shielding tensor (ppm):
-17.270 4.906 -0.672
4.987 -1.636 0.789
-0.462 0.745 8.208
Total shielding tensor (ppm):
24.223 1.119 -0.071
0.552 27.243 -0.436
-0.036 -0.432 21.323
Diagonalized sT*s matrix:
sDSO 13.023 42.705 27.760 iso= 27.829
sPSO 8.268 -18.696 -0.270 iso= -3.566
--------------- --------------- ---------------
Total 21.292 24.009 27.490 iso= 24.263
Orientation:
X -0.0026747 -0.9700349 -0.2429509
Y 0.0730831 0.2421125 -0.9674918
Z 0.9973223 -0.0203434 0.0702456
--------------
Nucleus 18H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
26.893 -2.170 0.294
-2.416 44.051 -1.691
0.207 -1.893 18.108
Paramagnetic contribution to the shielding tensor (ppm):
-0.519 2.016 -0.259
0.125 -9.338 0.555
0.002 0.775 1.215
Total shielding tensor (ppm):
26.375 -0.154 0.035
-2.291 34.714 -1.136
0.210 -1.117 19.324
Diagonalized sT*s matrix:
sDSO 17.985 26.607 44.461 iso= 29.684
sPSO 1.257 -0.405 -9.493 iso= -2.880
--------------- --------------- ---------------
Total 19.241 26.202 34.968 iso= 26.804
Orientation:
X -0.0045022 -0.9873071 0.1587589
Y 0.0723606 -0.1586659 -0.9846771
Z 0.9973684 0.0070547 0.0721565
--------------
Nucleus 19H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
31.073 -1.520 0.103
-2.386 40.139 -0.075
0.144 -0.173 37.681
Paramagnetic contribution to the shielding tensor (ppm):
-2.113 2.418 -0.144
3.337 -16.655 -0.064
-0.183 0.032 -16.076
Total shielding tensor (ppm):
28.961 0.898 -0.041
0.951 23.483 -0.139
-0.039 -0.141 21.605
Diagonalized sT*s matrix:
sDSO 37.677 40.531 30.686 iso= 36.298
sPSO -16.082 -17.189 -1.573 iso= -11.615
--------------- --------------- ---------------
Total 21.595 23.342 29.113 iso= 24.683
Orientation:
X -0.0040568 -0.1618829 -0.9868016
Y 0.0758567 0.9839166 -0.1617215
Z 0.9971105 -0.0755116 0.0082883
--------------------------------
CHEMICAL SHIELDING SUMMARY (ppm)
--------------------------------
Nucleus Element Isotropic Anisotropy
------- ------- ------------ ------------
0 O 103.306 167.328
1 C 7.176 -125.784
2 C 61.129 122.828
3 C 26.043 161.934
4 C 38.441 186.153
5 C 58.643 166.801
6 C 45.269 178.040
7 C 58.036 149.205
8 C 15.578 140.837
9 O 193.175 57.085
10 C 57.366 111.849
11 O -62.147 504.272
12 H 25.183 9.423
13 H 24.466 7.464
14 H 23.351 8.076
15 H 23.678 6.942
16 H 23.903 4.727
17 H 24.263 4.839
18 H 26.804 12.247
19 H 24.683 6.645
NMR shielding tensor and spin rotation calculation done in 3.3 sec
Maximum memory used throughout the entire PROP-calculation: 121.9 MB
--------------------------------
SUGGESTED CITATIONS FOR THIS RUN
--------------------------------
Below you find a list of papers that are relevant to this ORCA run
We neither can nor want to force you to cite these papers, but we appreciate if you do
You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
The only thing we kindly ask in return is that you cite our papers,
We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.
Please note that relegating all ORCA citations to the supporting information does *not* help us.
SI sections are not indexed - citations you put there will not count into any citation statistics
But we need these citations in order to attract the funding resources that allow us to do what we are doing
Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper
In addition to the list printed below, the program has created the file orca_nmr.bibtex that contains the list in bibtex format
You can import this file easily into all common literature databanks and citation aid programs
List of essential papers. We consider these as the minimum necessary citations
1. Neese, F.
Software update: the ORCA program system, version 6.0
WIRES Comput. Molec. Sci. 2025 15(1), e70019
doi.org/10.1002/wcms.7019
List of papers to cite with high priority. The work reported in these papers was absolutely
necessary for this run to complete.
Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers
Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything.
Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited
1. Neese, F.
An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
J. Comp. Chem. 2003 24(14), 1740-1747
doi.org/10.1002/jcc.10318
2. Stoychev, G.L.; Auer, A.A.; Neese, F.
Automatic Generation of Auxiliary Basis Sets
J. Theo. Comp. Chem. 2017 13 , 554-562
doi.org/10.1021/acs.jctc.6b01041
3. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F.
Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals
J. Chem. Theory Comput. 2018 14(2), 619-637
doi.org/10.1021/acs.jctc.7b01006
4. Neese, F.
The SHARK Integral Generation and Digestion System
J. Comp. Chem. 2022 44(3), 381
doi.org/10.1002/jcc.26942
List of suggested additional citations. These are papers that are important in the 'surrounding' of
of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation.
1. Neese, F.
The ORCA program system
WIRES Comput. Molec. Sci. 2012 2(1), 73-78
doi.org/10.1002/wcms.81
2. Neese, F.
Software update: the ORCA program system, version 4.0
WIRES Comput. Molec. Sci. 2018 8(1), 1-6
doi.org/10.1002/wcms.1327
3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C.
The ORCA quantum chemistry program package
J. Chem. Phys. 2020 152(22), 224108
doi.org/10.1063/5.0004608
4. Neese, F.
Software update: The ORCA program system—Version 5.0
WIRES Comput. Molec. Sci. 2022 12(1), e1606
doi.org/10.1002/wcms.1606
List of optional additional citations
1. Neese, F.
Approximate second-order SCF convergence for spin unrestricted wavefunctions
Chem. Phys. Lett. 2000 325(1-3), 93-98
doi.org/10.1016/s0009-2614(00)00662-x
Timings for individual modules:
Sum of individual times ... 161.279 sec (= 2.688 min)
Startup calculation ... 5.652 sec (= 0.094 min) 3.5 %
SCF iterations ... 81.244 sec (= 1.354 min) 50.4 %
Property integrals ... 62.352 sec (= 1.039 min) 38.7 %
SCF Response ... 7.730 sec (= 0.129 min) 4.8 %
Property calculations ... 4.302 sec (= 0.072 min) 2.7 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 2 minutes 42 seconds 40 msec
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