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*****************
* O R C A *
*****************
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,#########################################, ''#####,
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,###########'''' ''''###############################
,#####'' ,,,,##########,,,, '''####''' '####
,##' ,,,,###########################,,, '##
' ,,###'''' '''############,,,
,,##'' '''############,,,, ,,,,,,###''
,#'' '''#######################'''
' ''''####''''
,#######, #######, ,#######, ##
,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
## ## ####### ## ,######, #####, #
'#, ,#' ## ## '#, ,#' ,# #, #, # #
'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
Program Version 6.1.0 - RELEASE -
(GIT: $679e74b$)
($2025-06-10 18:02:51 +0200$)
With contributions from (in alphabetic order):
[Max-Planck-Institut fuer Kohlenforschung]
Daniel Aravena : Magnetic Suceptibility
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Dmytro Bykov : pre 5.0 version of the SCF Hessian
Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Pauline Colinet : FMM embedding
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Ingolf Harden : AUTO-CI MPn and infrastructure
Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
Axel Koslowski : Symmetry handling
Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
Spencer Leger : CASSCF response
Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
Dimitrios Pantazis : SARC Basis sets
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
Petra Pikulova : Analytic Raman intensities
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Shashank Vittal Rao : ES-AILFT, MagRelax
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
Bernardo de Souza : ESD, SOC TD-DFT
Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
Van Anh Tran : RI-MP2 g-tensors
Willem Van den Heuvel : Paramagnetic NMR
Zikuan Wang : NOTCH, Electric field optimization
Frank Wennmohs : Technical directorship and infrastructure
Hang Xu : AUTO-CI-Response properties
[FACCTs GmbH]
Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
[Other institutions]
V. Asgeirsson : NEB
Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
Martin Brehm : Molecular dynamics
Ronald Cardenas : ETS/NOCV
Martina Colucci : COVALED
Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
Marvin Friede : D4 for Fr, Ra, Ac-Lr
Lars Goerigk : TD-DFT with DH, B97 family of functionals
Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
Waldemar Hujo : DFT-NL
H. Jonsson : NEB
Holger Kruse : gCP
Marcel Mueller : wB97X-3c, vDZP basis set
Hagen Neugebauer : wr2SCAN, Native XTB
Gianluca Regni : ADLD/ADEX
Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Frank Weinhold : gennbo (NPA and NBO analysis)
Simon Mueller : openCOSMO-RS
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
Liviu Ungur et al : ANISO software
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 7.0.0
For citations please refer to: https://libxc.gitlab.io
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Shared memory : Shared parallel matrices
BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED
Core in use : SapphireRapids
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Thu Jul 16 11:55:42 2026
* Host name: algochem-pc1
* Process ID: 23505
* Working dir.: /home/kilian/NMRProject/Vanilla/Caffeicacid
***********************************
***************************************
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 -4.243416 0.619282 -0.489289
C -3.769842 -0.628786 -0.195709
O -4.518598 -1.581181 -0.026411
C -2.302806 -0.699637 -0.107618
C -1.473104 0.363025 -0.294808
C -0.018791 0.376137 -0.223569
C 0.672586 1.589711 -0.448672
C 2.069585 1.658134 -0.390870
C 2.816304 0.506971 -0.104425
O 4.166398 0.545032 -0.042139
C 2.134626 -0.722480 0.124242
O 2.965813 -1.778558 0.393843
C 0.746630 -0.785592 0.065540
H -5.217979 0.513606 -0.513323
H -1.929602 -1.707408 0.128581
H -1.946183 1.331802 -0.527350
H 0.094021 2.498349 -0.673701
H 2.606675 2.601222 -0.565633
H 4.464366 -0.365268 0.168121
H 2.439508 -2.585459 0.538961
H 0.243805 -1.748901 0.246422
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 O 8.0000 0 15.999 -8.018894 1.170273 -0.924622
1 C 6.0000 0 12.011 -7.123969 -1.188233 -0.369836
2 O 8.0000 0 15.999 -8.538913 -2.987999 -0.049910
3 C 6.0000 0 12.011 -4.351673 -1.322122 -0.203369
4 C 6.0000 0 12.011 -2.783763 0.686018 -0.557106
5 C 6.0000 0 12.011 -0.035510 0.710796 -0.422484
6 C 6.0000 0 12.011 1.271003 3.004118 -0.847867
7 C 6.0000 0 12.011 3.910949 3.133419 -0.738637
8 C 6.0000 0 12.011 5.322043 0.958036 -0.197335
9 O 8.0000 0 15.999 7.873351 1.029961 -0.079631
10 C 6.0000 0 12.011 4.033859 -1.365289 0.234783
11 O 8.0000 0 15.999 5.604574 -3.360988 0.744255
12 C 6.0000 0 12.011 1.410926 -1.484554 0.123853
13 H 1.0000 0 1.008 -9.860551 0.970575 -0.970040
14 H 1.0000 0 1.008 -3.646419 -3.226534 0.242983
15 H 1.0000 0 1.008 -3.677753 2.516741 -0.996547
16 H 1.0000 0 1.008 0.177674 4.721195 -1.273110
17 H 1.0000 0 1.008 4.925902 4.915597 -1.068891
18 H 1.0000 0 1.008 8.436429 -0.690256 0.317703
19 H 1.0000 0 1.008 4.610002 -4.885809 1.018489
20 H 1.0000 0 1.008 0.460725 -3.304944 0.465670
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.366797454819 0.00000000 0.00000000
O 2 1 0 1.223255327544 121.90994928 0.00000000
C 2 1 3 1.471385236360 113.72138782 180.01756949
C 4 2 1 1.361137770818 124.18980671 0.08097808
C 5 4 2 1.456115799528 127.52534152 179.91152470
C 6 5 4 1.414720951359 119.21163483 180.07776539
C 7 6 5 1.399867488062 121.53768364 179.93690840
C 8 7 6 1.401719035882 119.99481827 0.00000000
O 9 8 7 1.352065824712 121.21394958 180.01869570
C 9 8 7 1.424262354334 119.12790717 0.00000000
O 11 9 8 1.370714146076 113.98036726 179.96349563
C 11 9 8 1.390669603236 120.67022878 0.00000000
H 1 2 3 0.980570288710 104.54960365 0.06673943
H 4 2 1 1.100306130883 113.27435246 180.02217518
H 5 4 2 1.102909061407 116.95553884 359.95299938
H 7 6 5 1.100453781451 118.94022475 359.96107241
H 8 7 6 1.099282834403 121.53032687 180.01063118
H 10 9 8 0.980632595126 106.68775678 180.05855528
H 12 11 9 0.974240940810 109.86676854 180.05387449
H 13 11 9 1.101596799210 119.23073314 180.00501073
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
O 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.582872870149 0.00000000 0.00000000
O 2 1 0 2.311617560918 121.90994928 0.00000000
C 2 1 3 2.780515134215 113.72138782 180.01756949
C 4 2 1 2.572177617383 124.18980671 0.08097808
C 5 4 2 2.751660080383 127.52534152 179.91152470
C 6 5 4 2.673435153989 119.21163483 180.07776539
C 7 6 5 2.645366176218 121.53768364 179.93690840
C 8 7 6 2.648865094522 119.99481827 0.00000000
O 9 8 7 2.555034123739 121.21394958 180.01869570
C 9 8 7 2.691465792546 119.12790717 0.00000000
O 11 9 8 2.590274343976 113.98036726 179.96349563
C 11 9 8 2.627984692885 120.67022878 0.00000000
H 1 2 3 1.853009300722 104.54960365 0.06673943
H 4 2 1 2.079277250843 113.27435246 180.02217518
H 5 4 2 2.084196076680 116.95553884 359.95299938
H 7 6 5 2.079556269981 118.94022475 359.96107241
H 8 7 6 2.077343500742 121.53032687 180.01063118
H 10 9 8 1.853127042785 106.68775678 180.05855528
H 12 11 9 1.841048566584 109.86676854 180.05387449
H 13 11 9 2.081716260511 119.23073314 180.00501073
---------------------
BASIS SET INFORMATION
---------------------
There are 3 groups of distinct atoms
Group 1 Type O : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1}
Group 2 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1}
Group 3 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1}
Atom 0O basis set group => 1
Atom 1C basis set group => 2
Atom 2O basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6C basis set group => 2
Atom 7C basis set group => 2
Atom 8C basis set group => 2
Atom 9O basis set group => 1
Atom 10C basis set group => 2
Atom 11O basis set group => 1
Atom 12C basis set group => 2
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
Atom 19H basis set group => 3
Atom 20H basis set group => 3
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 3 groups of distinct atoms
Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0O basis set group => 1
Atom 1C basis set group => 2
Atom 2O basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6C basis set group => 2
Atom 7C basis set group => 2
Atom 8C basis set group => 2
Atom 9O basis set group => 1
Atom 10C basis set group => 2
Atom 11O basis set group => 1
Atom 12C basis set group => 2
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
Atom 19H basis set group => 3
Atom 20H basis set group => 3
---------------------------------
AUXILIARY/C BASIS SET INFORMATION
---------------------------------
There are 3 groups of distinct atoms
Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0O basis set group => 1
Atom 1C basis set group => 2
Atom 2O basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6C basis set group => 2
Atom 7C basis set group => 2
Atom 8C basis set group => 2
Atom 9O basis set group => 1
Atom 10C basis set group => 2
Atom 11O basis set group => 1
Atom 12C basis set group => 2
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
Atom 19H basis set group => 3
Atom 20H basis set group => 3
----------------------------------
AUXILIARY/JK BASIS SET INFORMATION
----------------------------------
There are 3 groups of distinct atoms
Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0O basis set group => 1
Atom 1C basis set group => 2
Atom 2O basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6C basis set group => 2
Atom 7C basis set group => 2
Atom 8C basis set group => 2
Atom 9O basis set group => 1
Atom 10C basis set group => 2
Atom 11O basis set group => 1
Atom 12C basis set group => 2
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
Atom 19H basis set group => 3
Atom 20H basis set group => 3
---------------------------------
AUXILIARY/X BASIS SET INFORMATION
---------------------------------
There are 3 groups of distinct atoms
Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0O basis set group => 1
Atom 1C basis set group => 2
Atom 2O basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6C basis set group => 2
Atom 7C basis set group => 2
Atom 8C basis set group => 2
Atom 9O basis set group => 1
Atom 10C basis set group => 2
Atom 11O basis set group => 1
Atom 12C basis set group => 2
Atom 13H basis set group => 3
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
Atom 19H basis set group => 3
Atom 20H basis set group => 3
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 21
Number of basis functions ... 1200
Number of shells ... 348
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 ... 5370
# of shells in Aux-J ... 1210
Maximum angular momentum in Aux-J ... 5
Auxiliary J/K fitting basis ... AVAILABLE
# of basis functions in Aux-JK ... 5370
# of shells in Aux-JK ... 1210
Maximum angular momentum in Aux-JK ... 5
Auxiliary Correlation fitting basis ... AVAILABLE
# of basis functions in Aux-C ... 5370
# of shells in Aux-C ... 1210
Maximum angular momentum in Aux-C ... 5
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 348
=> 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 ... 60726
Shell pairs after pre-screening ... 41707
Total number of primitive shell pairs ... 153302
Primitive shell pairs kept ... 75619
la=0 lb=0: 3699 shell pairs
la=1 lb=0: 9560 shell pairs
la=1 lb=1: 6158 shell pairs
la=2 lb=0: 4778 shell pairs
la=2 lb=1: 6104 shell pairs
la=2 lb=2: 1562 shell pairs
la=3 lb=0: 2298 shell pairs
la=3 lb=1: 2880 shell pairs
la=3 lb=2: 1432 shell pairs
la=3 lb=3: 347 shell pairs
la=4 lb=0: 888 shell pairs
la=4 lb=1: 1124 shell pairs
la=4 lb=2: 563 shell pairs
la=4 lb=3: 256 shell pairs
la=4 lb=4: 58 shell pairs
Checking whether 4 symmetric matrices of dimension 1200 fit in memory
:Max Core in MB = 4096.00
MB in use = 61.07
MB left = 4034.93
MB needed = 21.99
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.0 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.2 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.2 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 717.329876051201 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 3.510e-06
Time for diagonalization ... 0.147 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.090 sec
Total time needed ... 0.247 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Diffuse basis detected: some atoms will have their outermost
angular grid increased by 1.
Total number of grid points ... 109064
Total number of batches ... 1715
Average number of points per batch ... 63
Average number of grid points per atom ... 5194
Grids setup in 0.7 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 5.6 seconds
Maximum memory used throughout the entire STARTUP-calculation: 120.4 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... TPSS
Correlation Functional Correlation .... TPSS
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 5.000000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 5370
General Settings:
Integral files IntName .... orca_nmr
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 94
Basis Dimension Dim .... 1200
Nuclear Repulsion ENuc .... 717.3298760512 Eh
Convergence Acceleration:
AO-DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
MO-DIIS CNVKDIIS .... off
Trust-Rad. Augm. Hess. CNVTRAH .... auto
Auto Start mean grad. ratio tolernc. .... 1.125000
Auto Start start iteration .... 50
Auto Start num. interpolation iter. .... 10
Max. Number of Micro iterations .... 24
Max. Number of Macro iterations .... Maxiter - #DIIS iter
Number of Davidson start vectors .... 2
Converg. threshold (grad. norm) .... 1.000e-05
Grad. Scal. Fac. for Micro threshold .... 0.100
Minimum threshold for Micro iter. .... 1.000e-02
NR start threshold (gradient norm) .... 1.000e-04
Initial trust radius .... 0.400
Minimum AH scaling param. (alpha) .... 1.000
Maximum AH scaling param. (alpha) .... 1000.000
Quad. conv. algorithm .... NR
White noise on init. David. guess .... on
Maximum white noise .... 0.010
Pseudo random numbers .... off
Inactive MOs .... canonical
Orbital update algorithm .... Taylor
Preconditioner .... Diag
Full preconditioner red. dimension .... 250
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Hessian update SOSCFHessUp .... L-BFGS
Autom. constraints SOSCFAutoConstrain .... off
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... SHARK and LIBINT hybrid scheme
Reset frequency DirectResetFreq .... 20
Integral Threshold Thresh .... 2.500e-11 Eh
Primitive CutOff TCut .... 2.500e-12 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-08 Eh
1-El. energy change .... 1.000e-05 Eh
Orbital Gradient TolG .... 1.000e-05
Orbital Rotation angle TolX .... 1.000e-05
DIIS Error TolErr .... 5.000e-07
------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities ... done
Calculating cut-offs ... done
Initializing the effective Hamiltonian ... done
Setting up the integral package (SHARK) ... done
Starting the Coulomb interaction ... done ( 0.3 sec)
Making the grid ... done ( 0.2 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.3 sec)
promolecular density results
# of electrons = 93.996820825
EX = -80.978567225
EC = -3.154781991
EX+EC = -84.133349216
Transforming the Hamiltonian ... done ( 0.1 sec)
Diagonalizing the Hamiltonian ... done ( 0.2 sec)
Back transforming the eigenvectors ... done ( 0.1 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 1.2 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
Finished Guess after 2.0 sec
Maximum memory used throughout the entire GUESS-calculation: 111.4 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -648.7437715282659383 0.00e+00 1.23e-03 4.38e-02 2.85e-01 0.700 7.3
2 -648.9048678153152423 -1.61e-01 8.75e-04 2.81e-02 8.73e-02 0.700 6.7
***Turning on AO-DIIS***
3 -648.9575766519268427 -5.27e-02 5.56e-04 1.52e-02 2.62e-02 0.700 6.7
4 -648.9916440823709536 -3.41e-02 1.23e-03 3.19e-02 1.47e-02 0.000 6.5
5 -649.0692509515562278 -7.76e-02 1.86e-04 5.17e-03 7.35e-03 0.000 6.7
6 -649.0699288666136226 -6.78e-04 9.92e-05 3.41e-03 3.68e-03 0.000 6.4
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
7 -649.0699941816477576 -6.53e-05 4.98e-05 1.61e-03 1.80e-03 6.5
*** Restarting incremental Fock matrix formation ***
8 -649.0700047152223533 -1.05e-05 3.79e-05 1.05e-03 1.38e-04 7.1
9 -649.0699996807198886 5.03e-06 9.71e-06 2.28e-04 4.55e-04 6.0
10 -649.0700069107623449 -7.23e-06 8.79e-06 2.71e-04 8.81e-05 5.8
11 -649.0700063364294010 5.74e-07 3.02e-06 6.36e-05 1.10e-04 4.9
12 -649.0700071688232811 -8.32e-07 2.78e-06 5.99e-05 2.57e-05 4.8
13 -649.0700071255754438 4.32e-08 1.26e-06 3.22e-05 6.34e-05 4.7
14 -649.0700071111510852 1.44e-08 1.45e-06 4.38e-05 8.91e-06 4.5
15 -649.0700071575805623 -4.64e-08 9.37e-07 3.20e-05 2.07e-05 4.6
16 -649.0700071860950402 -2.85e-08 2.16e-06 8.71e-05 3.46e-06 4.9
17 -649.0700072957150724 -1.10e-07 8.20e-07 2.32e-05 7.22e-06 4.8
18 -649.0700072216487797 7.41e-08 2.34e-06 1.13e-04 7.88e-07 4.7
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 18 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -649.07000717683297 Eh -17662.09282 eV
Components:
Nuclear Repulsion : 717.32987605120059 Eh 19519.53828 eV
Electronic Energy : -1366.39988322803356 Eh -37181.63110 eV
One Electron Energy: -2307.01468570963834 Eh -62777.06112 eV
Two Electron Energy: 940.61480248160467 Eh 25595.43002 eV
Virial components:
Potential Energy : -1295.33974041800820 Eh -35247.98631 eV
Kinetic Energy : 646.26973324117535 Eh 17585.89349 eV
Virial Ratio : 2.00433298016544
DFT components:
N(Alpha) : 47.000052739655 electrons
N(Beta) : 47.000052739655 electrons
N(Total) : 94.000105479311 electrons
E(X) : -83.120030776494 Eh
E(C) : -3.174086209735 Eh
E(XC) : -86.294116986230 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -7.4066e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.1251e-04 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.3425e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.7988e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 7.8785e-07 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.7431e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.949604 -515.6449
1 2.0000 -18.935379 -515.2579
2 2.0000 -18.923441 -514.9330
3 2.0000 -18.863655 -513.3061
4 2.0000 -10.107920 -275.0505
5 2.0000 -10.073192 -274.1055
6 2.0000 -10.071340 -274.0551
7 2.0000 -10.020252 -272.6649
8 2.0000 -10.018362 -272.6135
9 2.0000 -10.017228 -272.5826
10 2.0000 -10.011804 -272.4350
11 2.0000 -10.009643 -272.3762
12 2.0000 -10.005009 -272.2501
13 2.0000 -1.035214 -28.1696
14 2.0000 -1.024737 -27.8845
15 2.0000 -1.006978 -27.4013
16 2.0000 -0.936320 -25.4786
17 2.0000 -0.810970 -22.0676
18 2.0000 -0.750892 -20.4328
19 2.0000 -0.707099 -19.2411
20 2.0000 -0.695323 -18.9207
21 2.0000 -0.619684 -16.8625
22 2.0000 -0.607885 -16.5414
23 2.0000 -0.560581 -15.2542
24 2.0000 -0.531586 -14.4652
25 2.0000 -0.522819 -14.2266
26 2.0000 -0.513619 -13.9763
27 2.0000 -0.460710 -12.5366
28 2.0000 -0.444182 -12.0868
29 2.0000 -0.435707 -11.8562
30 2.0000 -0.418246 -11.3811
31 2.0000 -0.411567 -11.1993
32 2.0000 -0.411358 -11.1936
33 2.0000 -0.396907 -10.8004
34 2.0000 -0.388039 -10.5591
35 2.0000 -0.371410 -10.1066
36 2.0000 -0.361443 -9.8354
37 2.0000 -0.352176 -9.5832
38 2.0000 -0.346978 -9.4417
39 2.0000 -0.335074 -9.1178
40 2.0000 -0.331936 -9.0325
41 2.0000 -0.323117 -8.7925
42 2.0000 -0.278800 -7.5865
43 2.0000 -0.264891 -7.2081
44 2.0000 -0.232853 -6.3363
45 2.0000 -0.232556 -6.3282
46 2.0000 -0.201044 -5.4707
47 0.0000 -0.098079 -2.6689
48 0.0000 -0.048274 -1.3136
49 0.0000 -0.035928 -0.9777
50 0.0000 -0.015951 -0.4340
51 0.0000 -0.005186 -0.1411
52 0.0000 0.000531 0.0144
53 0.0000 0.007163 0.1949
54 0.0000 0.022723 0.6183
55 0.0000 0.034586 0.9411
56 0.0000 0.038160 1.0384
57 0.0000 0.045880 1.2485
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 O : -0.369469
1 C : 0.496722
2 O : -0.442311
3 C : -0.293466
4 C : 0.023181
5 C : 0.000683
6 C : -0.124143
7 C : -0.241786
8 C : 0.206477
9 O : -0.331973
10 C : 0.177553
11 O : -0.360362
12 C : -0.090688
13 H : 0.286518
14 H : 0.088944
15 H : 0.102748
16 H : 0.113022
17 H : 0.133294
18 H : 0.290701
19 H : 0.266442
20 H : 0.067914
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 O s : 3.746863 s : 3.746863
pz : 1.740294 p : 4.586277
px : 1.343798
py : 1.502185
dz2 : 0.004868 d : 0.033272
dxz : 0.001618
dyz : 0.007946
dx2y2 : 0.012389
dxy : 0.006451
f0 : 0.000364 f : 0.002796
f+1 : 0.000380
f-1 : 0.000453
f+2 : 0.000260
f-2 : 0.000221
f+3 : 0.000735
f-3 : 0.000382
g0 : 0.000021 g : 0.000262
g+1 : 0.000003
g-1 : 0.000026
g+2 : 0.000034
g-2 : 0.000012
g+3 : 0.000029
g-3 : 0.000011
g+4 : 0.000066
g-4 : 0.000059
1 C s : 3.050104 s : 3.050104
pz : 0.770175 p : 2.198363
px : 0.782359
py : 0.645830
dz2 : 0.018392 d : 0.236850
dxz : 0.034782
dyz : 0.051943
dx2y2 : 0.083683
dxy : 0.048049
f0 : 0.001687 f : 0.016451
f+1 : 0.000960
f-1 : 0.001294
f+2 : 0.001773
f-2 : 0.002500
f+3 : 0.002251
f-3 : 0.005987
g0 : 0.000089 g : 0.001510
g+1 : 0.000077
g-1 : 0.000137
g+2 : 0.000097
g-2 : 0.000108
g+3 : 0.000195
g-3 : 0.000074
g+4 : 0.000348
g-4 : 0.000386
2 O s : 3.760401 s : 3.760401
pz : 1.430443 p : 4.633983
px : 1.639950
py : 1.563590
dz2 : 0.005154 d : 0.043317
dxz : 0.005607
dyz : 0.009174
dx2y2 : 0.009386
dxy : 0.013996
f0 : 0.000396 f : 0.004239
f+1 : 0.000319
f-1 : 0.000492
f+2 : 0.000101
f-2 : 0.000774
f+3 : 0.001281
f-3 : 0.000877
g0 : 0.000028 g : 0.000371
g+1 : 0.000024
g-1 : 0.000038
g+2 : 0.000010
g-2 : 0.000054
g+3 : 0.000045
g-3 : 0.000016
g+4 : 0.000088
g-4 : 0.000067
3 C s : 3.304732 s : 3.304732
pz : 1.019447 p : 2.899338
px : 0.881475
py : 0.998415
dz2 : 0.006505 d : 0.081083
dxz : 0.015774
dyz : 0.011638
dx2y2 : 0.025547
dxy : 0.021619
f0 : 0.001242 f : 0.007745
f+1 : 0.000782
f-1 : 0.000872
f+2 : 0.000577
f-2 : 0.000762
f+3 : 0.001582
f-3 : 0.001928
g0 : 0.000026 g : 0.000567
g+1 : 0.000032
g-1 : 0.000033
g+2 : 0.000028
g-2 : 0.000045
g+3 : 0.000092
g-3 : 0.000020
g+4 : 0.000140
g-4 : 0.000152
4 C s : 3.255158 s : 3.255158
pz : 0.880588 p : 2.645384
px : 0.819271
py : 0.945525
dz2 : 0.004482 d : 0.067711
dxz : 0.025498
dyz : 0.009793
dx2y2 : 0.010650
dxy : 0.017287
f0 : 0.001087 f : 0.007996
f+1 : 0.000676
f-1 : 0.000738
f+2 : 0.000720
f-2 : 0.000841
f+3 : 0.001482
f-3 : 0.002454
g0 : 0.000026 g : 0.000569
g+1 : 0.000046
g-1 : 0.000034
g+2 : 0.000027
g-2 : 0.000044
g+3 : 0.000091
g-3 : 0.000016
g+4 : 0.000133
g-4 : 0.000152
5 C s : 3.324075 s : 3.324075
pz : 0.959339 p : 2.568450
px : 0.784831
py : 0.824279
dz2 : 0.006517 d : 0.094872
dxz : 0.024386
dyz : 0.024747
dx2y2 : 0.020722
dxy : 0.018500
f0 : 0.001505 f : 0.011240
f+1 : 0.000870
f-1 : 0.001012
f+2 : 0.000846
f-2 : 0.001208
f+3 : 0.002055
f-3 : 0.003744
g0 : 0.000035 g : 0.000681
g+1 : 0.000040
g-1 : 0.000041
g+2 : 0.000034
g-2 : 0.000055
g+3 : 0.000125
g-3 : 0.000017
g+4 : 0.000169
g-4 : 0.000164
6 C s : 3.232059 s : 3.232059
pz : 0.945776 p : 2.800516
px : 0.905957
py : 0.948784
dz2 : 0.006077 d : 0.082045
dxz : 0.023234
dyz : 0.011912
dx2y2 : 0.011760
dxy : 0.029062
f0 : 0.001237 f : 0.008946
f+1 : 0.000792
f-1 : 0.000924
f+2 : 0.001125
f-2 : 0.000654
f+3 : 0.001579
f-3 : 0.002635
g0 : 0.000025 g : 0.000577
g+1 : 0.000049
g-1 : 0.000028
g+2 : 0.000040
g-2 : 0.000033
g+3 : 0.000102
g-3 : 0.000007
g+4 : 0.000141
g-4 : 0.000151
7 C s : 3.225861 s : 3.225861
pz : 0.990618 p : 2.927542
px : 0.955920
py : 0.981004
dz2 : 0.006433 d : 0.078983
dxz : 0.022323
dyz : 0.009221
dx2y2 : 0.007292
dxy : 0.033714
f0 : 0.001250 f : 0.008802
f+1 : 0.000995
f-1 : 0.001068
f+2 : 0.001070
f-2 : 0.000688
f+3 : 0.001516
f-3 : 0.002214
g0 : 0.000027 g : 0.000599
g+1 : 0.000048
g-1 : 0.000025
g+2 : 0.000041
g-2 : 0.000041
g+3 : 0.000104
g-3 : 0.000011
g+4 : 0.000147
g-4 : 0.000155
8 C s : 3.168287 s : 3.168287
pz : 0.944557 p : 2.463006
px : 0.672393
py : 0.846057
dz2 : 0.011011 d : 0.147088
dxz : 0.046568
dyz : 0.021973
dx2y2 : 0.040166
dxy : 0.027369
f0 : 0.002050 f : 0.014129
f+1 : 0.000972
f-1 : 0.001270
f+2 : 0.002429
f-2 : 0.001092
f+3 : 0.001728
f-3 : 0.004588
g0 : 0.000042 g : 0.001012
g+1 : 0.000139
g-1 : 0.000040
g+2 : 0.000058
g-2 : 0.000079
g+3 : 0.000155
g-3 : 0.000018
g+4 : 0.000235
g-4 : 0.000246
9 O s : 3.721343 s : 3.721343
pz : 1.745732 p : 4.571557
px : 1.327750
py : 1.498076
dz2 : 0.004142 d : 0.035668
dxz : 0.009701
dyz : 0.002520
dx2y2 : 0.011583
dxy : 0.007722
f0 : 0.000465 f : 0.003123
f+1 : 0.000597
f-1 : 0.000241
f+2 : 0.000433
f-2 : 0.000057
f+3 : 0.000790
f-3 : 0.000539
g0 : 0.000017 g : 0.000283
g+1 : 0.000031
g-1 : 0.000011
g+2 : 0.000042
g-2 : 0.000006
g+3 : 0.000034
g-3 : 0.000004
g+4 : 0.000068
g-4 : 0.000070
10 C s : 3.208108 s : 3.208108
pz : 0.973269 p : 2.453823
px : 0.748452
py : 0.732102
dz2 : 0.010576 d : 0.145185
dxz : 0.035487
dyz : 0.027163
dx2y2 : -0.000491
dxy : 0.072450
f0 : 0.001931 f : 0.014341
f+1 : 0.001255
f-1 : 0.001394
f+2 : 0.001269
f-2 : 0.002057
f+3 : 0.001915
f-3 : 0.004521
g0 : 0.000069 g : 0.000990
g+1 : 0.000081
g-1 : 0.000068
g+2 : 0.000054
g-2 : 0.000084
g+3 : 0.000144
g-3 : 0.000036
g+4 : 0.000239
g-4 : 0.000214
11 O s : 3.713704 s : 3.713704
pz : 1.777088 p : 4.606926
px : 1.583513
py : 1.246325
dz2 : 0.004386 d : 0.036383
dxz : 0.005508
dyz : 0.005876
dx2y2 : 0.007485
dxy : 0.013128
f0 : 0.000438 f : 0.003082
f+1 : 0.000315
f-1 : 0.000568
f+2 : 0.000121
f-2 : 0.000445
f+3 : 0.000743
f-3 : 0.000451
g0 : 0.000018 g : 0.000268
g+1 : 0.000017
g-1 : 0.000017
g+2 : 0.000004
g-2 : 0.000039
g+3 : 0.000036
g-3 : 0.000011
g+4 : 0.000063
g-4 : 0.000062
12 C s : 3.251538 s : 3.251538
pz : 0.993944 p : 2.762160
px : 0.837945
py : 0.930271
dz2 : 0.007987 d : 0.067677
dxz : 0.021433
dyz : 0.009679
dx2y2 : 0.014497
dxy : 0.014081
f0 : 0.001277 f : 0.008740
f+1 : 0.000930
f-1 : 0.001007
f+2 : 0.001105
f-2 : 0.000691
f+3 : 0.001623
f-3 : 0.002106
g0 : 0.000027 g : 0.000573
g+1 : 0.000053
g-1 : 0.000023
g+2 : 0.000042
g-2 : 0.000032
g+3 : 0.000100
g-3 : 0.000012
g+4 : 0.000134
g-4 : 0.000150
13 H s : 0.627366 s : 0.627366
pz : 0.033122 p : 0.076683
px : 0.019947
py : 0.023615
dz2 : 0.000429 d : 0.009106
dxz : 0.003992
dyz : 0.000226
dx2y2 : 0.001113
dxy : 0.003345
f0 : 0.000028 f : 0.000327
f+1 : 0.000074
f-1 : 0.000004
f+2 : 0.000045
f-2 : 0.000002
f+3 : 0.000114
f-3 : 0.000062
14 H s : 0.854261 s : 0.854261
pz : 0.017947 p : 0.051088
px : 0.014928
py : 0.018212
dz2 : 0.000715 d : 0.005622
dxz : 0.000256
dyz : 0.001347
dx2y2 : 0.001433
dxy : 0.001871
f0 : 0.000009 f : 0.000086
f+1 : 0.000002
f-1 : 0.000018
f+2 : 0.000008
f-2 : 0.000006
f+3 : 0.000035
f-3 : 0.000008
15 H s : 0.841934 s : 0.841934
pz : 0.014636 p : 0.049442
px : 0.017738
py : 0.017068
dz2 : 0.000686 d : 0.005791
dxz : 0.000410
dyz : 0.001130
dx2y2 : 0.001661
dxy : 0.001904
f0 : 0.000008 f : 0.000085
f+1 : 0.000004
f-1 : 0.000016
f+2 : 0.000005
f-2 : 0.000008
f+3 : 0.000047
f-3 : -0.000003
16 H s : 0.834842 s : 0.834842
pz : 0.017659 p : 0.046953
px : 0.013685
py : 0.015609
dz2 : 0.000663 d : 0.005099
dxz : 0.000441
dyz : 0.000978
dx2y2 : 0.001560
dxy : 0.001457
f0 : 0.000008 f : 0.000083
f+1 : 0.000006
f-1 : 0.000015
f+2 : 0.000002
f-2 : 0.000010
f+3 : 0.000048
f-3 : -0.000005
17 H s : 0.816234 s : 0.816234
pz : 0.016359 p : 0.045349
px : 0.011299
py : 0.017691
dz2 : 0.000664 d : 0.005040
dxz : 0.000390
dyz : 0.001002
dx2y2 : 0.001542
dxy : 0.001442
f0 : 0.000005 f : 0.000083
f+1 : 0.000006
f-1 : 0.000020
f+2 : 0.000002
f-2 : 0.000005
f+3 : 0.000051
f-3 : -0.000006
18 H s : 0.607936 s : 0.607936
pz : 0.036127 p : 0.090815
px : 0.019611
py : 0.035077
dz2 : 0.001007 d : 0.010220
dxz : 0.000833
dyz : 0.003351
dx2y2 : 0.002897
dxy : 0.002132
f0 : 0.000037 f : 0.000328
f+1 : 0.000011
f-1 : 0.000061
f+2 : 0.000036
f-2 : 0.000032
f+3 : 0.000089
f-3 : 0.000061
19 H s : 0.635366 s : 0.635366
pz : 0.038447 p : 0.087278
px : 0.027855
py : 0.020976
dz2 : 0.000843 d : 0.010571
dxz : 0.001421
dyz : 0.003354
dx2y2 : 0.002608
dxy : 0.002344
f0 : 0.000037 f : 0.000344
f+1 : 0.000021
f-1 : 0.000058
f+2 : 0.000016
f-2 : 0.000048
f+3 : 0.000114
f-3 : 0.000050
20 H s : 0.874928 s : 0.874928
pz : 0.018188 p : 0.051682
px : 0.015296
py : 0.018197
dz2 : 0.000721 d : 0.005391
dxz : 0.000404
dyz : 0.001054
dx2y2 : 0.001642
dxy : 0.001569
f0 : 0.000006 f : 0.000086
f+1 : 0.000006
f-1 : 0.000020
f+2 : 0.000002
f-2 : 0.000006
f+3 : 0.000050
f-3 : -0.000004
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 O : 0.576519
1 C : -0.620063
2 O : 0.239114
3 C : 0.083303
4 C : 0.105250
5 C : -0.106479
6 C : 0.099635
7 C : 0.103602
8 C : -0.237649
9 O : 0.603830
10 C : -0.229456
11 O : 0.591149
12 C : 0.111906
13 H : -0.322817
14 H : -0.076560
15 H : -0.061094
16 H : -0.065492
17 H : -0.065482
18 H : -0.339913
19 H : -0.317463
20 H : -0.071838
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 O s : 3.024893 s : 3.024893
pz : 1.477301 p : 4.198111
px : 1.305089
py : 1.415720
dz2 : 0.024139 d : 0.179472
dxz : 0.008013
dyz : 0.030725
dx2y2 : 0.069045
dxy : 0.047550
f0 : 0.001343 f : 0.019711
f+1 : 0.001655
f-1 : 0.001725
f+2 : 0.002152
f-2 : 0.001156
f+3 : 0.005711
f-3 : 0.005970
g0 : 0.000110 g : 0.001294
g+1 : 0.000102
g-1 : 0.000102
g+2 : 0.000216
g-2 : 0.000095
g+3 : 0.000133
g-3 : 0.000105
g+4 : 0.000359
g-4 : 0.000072
1 C s : 2.569043 s : 2.569043
pz : 0.710093 p : 2.615731
px : 0.982203
py : 0.923435
dz2 : 0.109720 d : 1.220199
dxz : 0.139664
dyz : 0.213844
dx2y2 : 0.423281
dxy : 0.333689
f0 : 0.010643 f : 0.199887
f+1 : 0.010585
f-1 : 0.016482
f+2 : 0.018479
f-2 : 0.030155
f+3 : 0.041058
f-3 : 0.072486
g0 : 0.001203 g : 0.015203
g+1 : 0.001050
g-1 : 0.002094
g+2 : 0.001506
g-2 : 0.001610
g+3 : 0.001264
g-3 : 0.000785
g+4 : 0.002597
g-4 : 0.003094
2 O s : 3.248526 s : 3.248526
pz : 1.304842 p : 4.345812
px : 1.534002
py : 1.506968
dz2 : 0.016884 d : 0.145995
dxz : 0.012838
dyz : 0.022031
dx2y2 : 0.046421
dxy : 0.047821
f0 : 0.001510 f : 0.018716
f+1 : 0.001248
f-1 : 0.001845
f+2 : 0.000654
f-2 : 0.002617
f+3 : 0.004784
f-3 : 0.006057
g0 : 0.000105 g : 0.001837
g+1 : 0.000089
g-1 : 0.000151
g+2 : 0.000072
g-2 : 0.000203
g+3 : 0.000195
g-3 : 0.000080
g+4 : 0.000429
g-4 : 0.000512
3 C s : 2.560917 s : 2.560917
pz : 0.824226 p : 2.798582
px : 0.974865
py : 0.999492
dz2 : 0.045489 d : 0.502651
dxz : 0.066022
dyz : 0.042084
dx2y2 : 0.197944
dxy : 0.151112
f0 : 0.003692 f : 0.051624
f+1 : 0.004903
f-1 : 0.003426
f+2 : 0.004881
f-2 : 0.005152
f+3 : 0.012121
f-3 : 0.017448
g0 : 0.000175 g : 0.002923
g+1 : 0.000289
g-1 : 0.000286
g+2 : 0.000352
g-2 : 0.000306
g+3 : 0.000254
g-3 : 0.000113
g+4 : 0.000452
g-4 : 0.000697
4 C s : 2.552846 s : 2.552846
pz : 0.739758 p : 2.724412
px : 0.988789
py : 0.995866
dz2 : 0.044312 d : 0.559372
dxz : 0.105850
dyz : 0.047651
dx2y2 : 0.183522
dxy : 0.178036
f0 : 0.003381 f : 0.055131
f+1 : 0.005013
f-1 : 0.003355
f+2 : 0.006238
f-2 : 0.006313
f+3 : 0.012010
f-3 : 0.018822
g0 : 0.000169 g : 0.002989
g+1 : 0.000433
g-1 : 0.000293
g+2 : 0.000321
g-2 : 0.000349
g+3 : 0.000232
g-3 : 0.000092
g+4 : 0.000389
g-4 : 0.000712
5 C s : 2.543752 s : 2.543752
pz : 0.816013 p : 2.779269
px : 0.974669
py : 0.988587
dz2 : 0.064003 d : 0.707544
dxz : 0.095763
dyz : 0.108381
dx2y2 : 0.224682
dxy : 0.214715
f0 : 0.004670 f : 0.072508
f+1 : 0.005558
f-1 : 0.004818
f+2 : 0.007464
f-2 : 0.009970
f+3 : 0.012132
f-3 : 0.027896
g0 : 0.000247 g : 0.003407
g+1 : 0.000357
g-1 : 0.000326
g+2 : 0.000324
g-2 : 0.000391
g+3 : 0.000317
g-3 : 0.000143
g+4 : 0.000666
g-4 : 0.000636
6 C s : 2.546754 s : 2.546754
pz : 0.782113 p : 2.743486
px : 0.994375
py : 0.966998
dz2 : 0.045079 d : 0.550573
dxz : 0.096049
dyz : 0.050766
dx2y2 : 0.158995
dxy : 0.199685
f0 : 0.003480 f : 0.056632
f+1 : 0.004720
f-1 : 0.003967
f+2 : 0.008831
f-2 : 0.004768
f+3 : 0.011326
f-3 : 0.019539
g0 : 0.000160 g : 0.002919
g+1 : 0.000437
g-1 : 0.000250
g+2 : 0.000344
g-2 : 0.000356
g+3 : 0.000253
g-3 : 0.000059
g+4 : 0.000492
g-4 : 0.000568
7 C s : 2.549088 s : 2.549088
pz : 0.808415 p : 2.768574
px : 0.996372
py : 0.963787
dz2 : 0.047257 d : 0.519847
dxz : 0.088729
dyz : 0.044313
dx2y2 : 0.148842
dxy : 0.190705
f0 : 0.003406 f : 0.055902
f+1 : 0.004804
f-1 : 0.004435
f+2 : 0.008017
f-2 : 0.005556
f+3 : 0.011823
f-3 : 0.017861
g0 : 0.000203 g : 0.002986
g+1 : 0.000410
g-1 : 0.000221
g+2 : 0.000314
g-2 : 0.000405
g+3 : 0.000251
g-3 : 0.000093
g+4 : 0.000428
g-4 : 0.000660
8 C s : 2.540810 s : 2.540810
pz : 0.802954 p : 2.661716
px : 0.851238
py : 1.007524
dz2 : 0.082903 d : 0.900265
dxz : 0.183965
dyz : 0.097525
dx2y2 : 0.265294
dxy : 0.270578
f0 : 0.008534 f : 0.126698
f+1 : 0.012357
f-1 : 0.005897
f+2 : 0.023351
f-2 : 0.009462
f+3 : 0.022961
f-3 : 0.044135
g0 : 0.000496 g : 0.008161
g+1 : 0.001554
g-1 : 0.000311
g+2 : 0.001008
g-2 : 0.000669
g+3 : 0.000776
g-3 : 0.000173
g+4 : 0.001595
g-4 : 0.001578
9 O s : 3.009785 s : 3.009785
pz : 1.482072 p : 4.172587
px : 1.291132
py : 1.399383
dz2 : 0.018775 d : 0.191326
dxz : 0.045422
dyz : 0.004727
dx2y2 : 0.059653
dxy : 0.062749
f0 : 0.002222 f : 0.021049
f+1 : 0.001709
f-1 : 0.001054
f+2 : 0.003541
f-2 : 0.000400
f+3 : 0.004658
f-3 : 0.007466
g0 : 0.000074 g : 0.001423
g+1 : 0.000227
g-1 : 0.000091
g+2 : 0.000182
g-2 : 0.000111
g+3 : 0.000230
g-3 : 0.000047
g+4 : 0.000050
g-4 : 0.000411
10 C s : 2.539687 s : 2.539687
pz : 0.822089 p : 2.673066
px : 0.983072
py : 0.867905
dz2 : 0.083889 d : 0.883907
dxz : 0.147815
dyz : 0.131410
dx2y2 : 0.235934
dxy : 0.284859
f0 : 0.007857 f : 0.125044
f+1 : 0.009496
f-1 : 0.009934
f+2 : 0.011441
f-2 : 0.021540
f+3 : 0.021774
f-3 : 0.043002
g0 : 0.000648 g : 0.007753
g+1 : 0.000867
g-1 : 0.000765
g+2 : 0.000482
g-2 : 0.001134
g+3 : 0.000708
g-3 : 0.000389
g+4 : 0.001486
g-4 : 0.001274
11 O s : 3.000698 s : 3.000698
pz : 1.509079 p : 4.186101
px : 1.436502
py : 1.240520
dz2 : 0.022788 d : 0.200751
dxz : 0.021839
dyz : 0.031111
dx2y2 : 0.056646
dxy : 0.068368
f0 : 0.001907 f : 0.019909
f+1 : 0.001100
f-1 : 0.002381
f+2 : 0.000686
f-2 : 0.002902
f+3 : 0.005150
f-3 : 0.005782
g0 : 0.000108 g : 0.001392
g+1 : 0.000103
g-1 : 0.000152
g+2 : 0.000072
g-2 : 0.000268
g+3 : 0.000213
g-3 : 0.000075
g+4 : 0.000109
g-4 : 0.000292
12 C s : 2.541174 s : 2.541174
pz : 0.815415 p : 2.763672
px : 0.982039
py : 0.966217
dz2 : 0.049195 d : 0.523454
dxz : 0.095158
dyz : 0.044047
dx2y2 : 0.168798
dxy : 0.166256
f0 : 0.003470 f : 0.056792
f+1 : 0.005098
f-1 : 0.004380
f+2 : 0.008730
f-2 : 0.005440
f+3 : 0.011926
f-3 : 0.017748
g0 : 0.000197 g : 0.003001
g+1 : 0.000454
g-1 : 0.000212
g+2 : 0.000356
g-2 : 0.000353
g+3 : 0.000252
g-3 : 0.000103
g+4 : 0.000416
g-4 : 0.000658
13 H s : 0.652683 s : 0.652683
pz : 0.123639 p : 0.469987
px : 0.232154
py : 0.114194
dz2 : 0.016600 d : 0.189580
dxz : 0.062172
dyz : 0.001218
dx2y2 : 0.047762
dxy : 0.061827
f0 : 0.001402 f : 0.010568
f+1 : 0.001282
f-1 : 0.000215
f+2 : 0.002280
f-2 : 0.000101
f+3 : 0.002161
f-3 : 0.003127
14 H s : 0.768274 s : 0.768274
pz : 0.067851 p : 0.241392
px : 0.063722
py : 0.109819
dz2 : 0.006955 d : 0.065165
dxz : 0.003014
dyz : 0.017667
dx2y2 : 0.018346
dxy : 0.019182
f0 : 0.000166 f : 0.001728
f+1 : 0.000053
f-1 : 0.000260
f+2 : 0.000238
f-2 : 0.000173
f+3 : 0.000370
f-3 : 0.000468
15 H s : 0.753822 s : 0.753822
pz : 0.058558 p : 0.240874
px : 0.074003
py : 0.108313
dz2 : 0.006733 d : 0.064707
dxz : 0.004034
dyz : 0.014754
dx2y2 : 0.020528
dxy : 0.018659
f0 : 0.000149 f : 0.001691
f+1 : 0.000068
f-1 : 0.000221
f+2 : 0.000177
f-2 : 0.000203
f+3 : 0.000349
f-3 : 0.000525
16 H s : 0.767107 s : 0.767107
pz : 0.067279 p : 0.233188
px : 0.069568
py : 0.096341
dz2 : 0.006561 d : 0.063490
dxz : 0.006097
dyz : 0.013508
dx2y2 : 0.020360
dxy : 0.016964
f0 : 0.000161 f : 0.001708
f+1 : 0.000094
f-1 : 0.000198
f+2 : 0.000114
f-2 : 0.000281
f+3 : 0.000342
f-3 : 0.000517
17 H s : 0.769969 s : 0.769969
pz : 0.065905 p : 0.229948
px : 0.064661
py : 0.099383
dz2 : 0.006181 d : 0.063847
dxz : 0.005341
dyz : 0.014830
dx2y2 : 0.019939
dxy : 0.017556
f0 : 0.000182 f : 0.001718
f+1 : 0.000081
f-1 : 0.000195
f+2 : 0.000123
f-2 : 0.000266
f+3 : 0.000344
f-3 : 0.000527
18 H s : 0.634010 s : 0.634010
pz : 0.137755 p : 0.505674
px : 0.108681
py : 0.259238
dz2 : 0.021133 d : 0.189760
dxz : 0.008698
dyz : 0.055216
dx2y2 : 0.057133
dxy : 0.047580
f0 : 0.001127 f : 0.010469
f+1 : 0.000299
f-1 : 0.001738
f+2 : 0.001583
f-2 : 0.001019
f+3 : 0.001986
f-3 : 0.002717
19 H s : 0.644090 s : 0.644090
pz : 0.133712 p : 0.474192
px : 0.167848
py : 0.172631
dz2 : 0.018607 d : 0.188395
dxz : 0.020436
dyz : 0.045001
dx2y2 : 0.049609
dxy : 0.054742
f0 : 0.001330 f : 0.010787
f+1 : 0.000593
f-1 : 0.001207
f+2 : 0.000559
f-2 : 0.002074
f+3 : 0.002074
f-3 : 0.002950
20 H s : 0.763171 s : 0.763171
pz : 0.068507 p : 0.242334
px : 0.072080
py : 0.101747
dz2 : 0.006363 d : 0.064614
dxz : 0.005035
dyz : 0.015620
dx2y2 : 0.019951
dxy : 0.017646
f0 : 0.000184 f : 0.001720
f+1 : 0.000077
f-1 : 0.000202
f+2 : 0.000141
f-2 : 0.000256
f+3 : 0.000332
f-3 : 0.000528
*****************************
* 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 8.3695 8.0000 -0.3695 2.1103 2.1103 -0.0000
1 C 5.5033 6.0000 0.4967 4.1232 4.1232 0.0000
2 O 8.4423 8.0000 -0.4423 2.0866 2.0866 0.0000
3 C 6.2935 6.0000 -0.2935 3.8654 3.8654 -0.0000
4 C 5.9768 6.0000 0.0232 3.7099 3.7099 0.0000
5 C 5.9993 6.0000 0.0007 3.6188 3.6188 0.0000
6 C 6.1241 6.0000 -0.1241 3.9118 3.9118 -0.0000
7 C 6.2418 6.0000 -0.2418 3.9134 3.9134 0.0000
8 C 5.7935 6.0000 0.2065 3.8711 3.8711 0.0000
9 O 8.3320 8.0000 -0.3320 2.1577 2.1577 0.0000
10 C 5.8224 6.0000 0.1776 3.7831 3.7831 0.0000
11 O 8.3604 8.0000 -0.3604 2.1471 2.1471 -0.0000
12 C 6.0907 6.0000 -0.0907 3.7502 3.7502 0.0000
13 H 0.7135 1.0000 0.2865 0.9927 0.9927 -0.0000
14 H 0.9111 1.0000 0.0889 1.0523 1.0523 -0.0000
15 H 0.8973 1.0000 0.1027 1.0269 1.0269 0.0000
16 H 0.8870 1.0000 0.1130 1.0259 1.0259 -0.0000
17 H 0.8667 1.0000 0.1333 1.0260 1.0260 0.0000
18 H 0.7093 1.0000 0.2907 0.9987 0.9987 0.0000
19 H 0.7336 1.0000 0.2664 1.0050 1.0050 0.0000
20 H 0.9321 1.0000 0.0679 1.0464 1.0464 -0.0000
Mayer bond orders larger than 0.100000
B( 0-O , 1-C ) : 1.1178 B( 0-O , 13-H ) : 0.9091 B( 1-C , 2-O ) : 1.8912
B( 1-C , 3-C ) : 1.0814 B( 3-C , 4-C ) : 1.5854 B( 3-C , 14-H ) : 1.0416
B( 4-C , 5-C ) : 0.9963 B( 4-C , 15-H ) : 1.0310 B( 5-C , 6-C ) : 1.2923
B( 5-C , 12-C ) : 1.2238 B( 6-C , 7-C ) : 1.4098 B( 6-C , 16-H ) : 1.0261
B( 7-C , 8-C ) : 1.3251 B( 7-C , 17-H ) : 1.0210 B( 8-C , 9-O ) : 1.1195
B( 8-C , 10-C ) : 1.3077 B( 9-O , 18-H ) : 0.9280 B( 10-C , 11-O ) : 1.0475
B( 10-C , 12-C ) : 1.3984 B( 11-O , 19-H ) : 0.9567 B( 12-C , 20-H ) : 1.0339
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 1 min 49 sec
Total time .... 109.471 sec
Sum of individual times .... 105.017 sec ( 95.9%)
SCF preparation .... 0.699 sec ( 0.6%)
Fock matrix formation .... 95.323 sec ( 87.1%)
Startup .... 0.249 sec ( 0.3% of F)
Split-RI-J .... 65.890 sec ( 69.1% of F)
XC integration .... 32.387 sec ( 34.0% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 2.406 sec ( 7.4% of XC)
Density eval. .... 10.711 sec ( 33.1% of XC)
XC-Functional eval. .... 0.212 sec ( 0.7% of XC)
XC-Potential eval. .... 14.805 sec ( 45.7% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.993 sec ( 0.9%)
Total Energy calculation .... 0.368 sec ( 0.3%)
Population analysis .... 0.299 sec ( 0.3%)
Orbital Transformation .... 0.755 sec ( 0.7%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 3.563 sec ( 3.3%)
SOSCF solution .... 3.018 sec ( 2.8%)
Finished LeanSCF after 109.6 sec
Maximum memory used throughout the entire LEANSCF-calculation: 139.0 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY INTEGRAL CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 21
Number of basis functions ... 1200
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 ( 21 nuclei)
Tau option for meta-GGA DFT with GIAOs ... Dobson
Choice of electric origin ... Center of mass
Position of electric origin ... ( -0.1553, -0.1539, -0.2387)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000)
Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec)
Calculating integrals ... GIAO Right Hand Sides
-> RI used in SCF. Same chosen for GIAO calculation.
One-electron GIAO integrals (SHARK) ... done ( 0.4 sec)
Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 32.2 sec)
DFT XC-terms ... done ( 38.3 sec)
Extracting occupied and virtual blocks ...
Operator 0 NO= 47 NV=1153
Transforming and RHS contribution ... done
Adding eps_i * S(B)_ai terms ... done
Projecting overlap derivatives ... done ( 0.4 sec)
Recalculating density on grid ... done ( 0.9 sec)
Calculating the xc-kernel ... done ( 0.0 sec)
Building VXC[dS/dB_ij] ... done ( 7.4 sec)
Transforming to MO basis ... done
Summing VXC[dS/dB_ij] into RHS contribs.... done
GIAO Right hand sides done ( 80.4 sec)
Property integrals calculated in 80.6 sec
Maximum memory used throughout the entire PROPINT-calculation: 317.9 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -649.070007176833
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF RESPONSE CALCULATION
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 21
Number of basis functions ... 1200
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 ... -0.155269 -0.153922 -0.238727
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Nuclear geometric perturbations ... NO ( 63 perturbations)
Nucleus-orbit perturbations ... 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 ... 1200
Dimension of the CPSCF-problem ... 54191
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 = 1.8192e-01 ( 2.1 sec 0/ 3 done)
ITERATION 1: ||err||_max = 2.3219e-03 ( 2.1 sec 0/ 3 done)
ITERATION 2: ||err||_max = 4.1263e-05 ( 2.3 sec 3/ 3 done)
CP-SCF equations solved in 6.5 sec
Response densities calculated in 0.2 sec
Maximum memory used throughout the entire SCFRESP-calculation: 178.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 21
Number of basis functions ... 1200
Max core memory ... 4096 MB
Electric properties:
Dipole moment ... YES
Quadrupole moment ... NO
Static polarizability (Dipole/Dipole) ... NO
Static polarizability (Dipole/Quad.) ... NO
Static polarizability (Quad./Quad.) ... NO
Static polarizability (Velocity) ... NO
Static hyperpolarizability ... NO
Atomic electric properties:
Dipole moment ... NO
Quadrupole moment ... NO
Static polarizability ... NO
Choice of electric origin ... Center of mass
Position of electric origin ... -0.155269 -0.153922 -0.238727
General magnetic properties:
Magnetizability ... NO
EPR properties:
g-Tensor (aka g-matrix) ... NO
Zero-Field splitting spin-orbit ... NO
Zero-field splitting spin-spin ... NO
Hyperfine couplings ... NO ( 0 nuclei)
Quadrupole couplings ... NO ( 0 nuclei)
Contact density ... NO ( 0 nuclei)
NMR properties:
Chemical shifts ... YES ( 21 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 : -649.0700071768329735 Eh
Basis : AO
X Y Z
Electronic contribution: -0.203980297 -1.119906632 0.232105069
Nuclear contribution : 1.305394141 1.088366668 -0.170664276
-----------------------------------------
Total Dipole Moment : 1.101413845 -0.031539964 0.061440793
-----------------------------------------
Magnitude (a.u.) : 1.103577001
Magnitude (Debye) : 2.805069815
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.075160 0.010641 0.009321
Rotational constants in MHz : 2253.228169 319.005645 279.443051
Dipole components along the rotational axes:
x,y,z [a.u.] : -1.097178 -0.118664 -0.001424
x,y,z [Debye]: -2.788804 -0.301620 -0.003619
Dipole moment calculation done in 0.1 sec
GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 3.8 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) :
404.360 -10.288 6.596
-6.151 393.758 -8.957
3.765 -9.888 352.861
Paramagnetic contribution to the shielding tensor (ppm):
-379.342 -44.168 -0.240
-145.508 -202.699 -10.133
23.457 -4.578 -211.535
Total shielding tensor (ppm):
25.019 -54.456 6.357
-151.659 191.059 -19.090
27.222 -14.466 141.326
Diagonalized sT*s matrix:
sDSO 392.510 350.598 407.870 iso= 383.660
sPSO -405.244 -213.725 -174.607 iso= -264.525
--------------- --------------- ---------------
Total -12.734 136.873 233.264 iso= 119.134
Orientation:
X 0.7925520 -0.0484546 0.6078762
Y 0.6030357 0.2103880 -0.7694705
Z -0.0906055 0.9764164 0.1959633
--------------
Nucleus 1C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
258.861 4.044 1.611
5.279 257.398 -7.456
0.864 -8.153 220.524
Paramagnetic contribution to the shielding tensor (ppm):
-280.768 41.740 -15.984
71.387 -274.261 29.722
-21.891 28.909 -157.546
Total shielding tensor (ppm):
-21.908 45.783 -14.372
76.666 -16.863 22.266
-21.027 20.756 62.978
Diagonalized sT*s matrix:
sDSO 262.488 218.828 255.466 iso= 245.594
sPSO -232.829 -150.320 -329.427 iso= -237.525
--------------- --------------- ---------------
Total 29.659 68.509 -73.961 iso= 8.069
Orientation:
X 0.4574340 -0.0482694 -0.8879325
Y 0.8734043 0.2120120 0.4384243
Z -0.1670899 0.9760743 -0.1391402
--------------
Nucleus 2O :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
407.765 12.239 1.241
8.555 406.697 -8.659
0.284 -8.644 365.876
Paramagnetic contribution to the shielding tensor (ppm):
-635.432 -42.734 -17.400
-54.350 -687.007 117.995
-13.176 118.747 -155.628
Total shielding tensor (ppm):
-227.667 -30.495 -16.159
-45.794 -280.310 109.336
-12.892 110.103 210.248
Diagonalized sT*s matrix:
sDSO 401.051 363.941 415.346 iso= 393.446
sPSO -616.528 -129.204 -732.335 iso= -492.689
--------------- --------------- ---------------
Total -215.477 234.737 -316.989 iso= -99.243
Orientation:
X 0.9257507 -0.0492948 -0.3749075
Y -0.3571127 0.2119988 -0.9096851
Z 0.1243227 0.9760259 0.1786543
--------------
Nucleus 3C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
271.956 7.468 -0.353
2.796 256.503 -1.314
0.636 -1.617 247.448
Paramagnetic contribution to the shielding tensor (ppm):
-255.404 41.611 -16.174
34.595 -211.555 22.539
-14.481 23.540 -118.236
Total shielding tensor (ppm):
16.552 49.079 -16.527
37.391 44.948 21.225
-13.845 21.922 129.212
Diagonalized sT*s matrix:
sDSO 263.308 265.412 247.187 iso= 258.636
sPSO -281.246 -191.400 -112.550 iso= -195.065
--------------- --------------- ---------------
Total -17.937 74.012 134.637 iso= 63.571
Orientation:
X -0.8497125 0.5250896 -0.0476407
Y 0.5051308 0.8366361 0.2118557
Z -0.1511011 -0.1559516 0.9761391
--------------
Nucleus 4C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
268.861 8.647 0.644
5.526 253.590 -4.808
0.522 -3.542 236.195
Paramagnetic contribution to the shielding tensor (ppm):
-300.818 47.655 -21.121
32.805 -257.472 36.301
-17.138 35.865 -110.819
Total shielding tensor (ppm):
-31.957 56.301 -20.478
38.330 -3.882 31.494
-16.616 32.323 125.377
Diagonalized sT*s matrix:
sDSO 269.800 253.720 235.127 iso= 252.882
sPSO -244.339 -322.828 -101.941 iso= -223.036
--------------- --------------- ---------------
Total 25.461 -69.109 133.186 iso= 29.846
Orientation:
X 0.7707218 -0.6352623 -0.0492913
Y 0.6298321 0.7478527 0.2098283
Z -0.0964334 -0.1927645 0.9764950
--------------
Nucleus 5C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
266.347 -1.999 1.646
2.187 255.390 -3.392
0.918 -3.503 240.407
Paramagnetic contribution to the shielding tensor (ppm):
-295.179 3.017 -11.674
-2.548 -238.249 34.578
-10.675 34.722 -85.358
Total shielding tensor (ppm):
-28.831 1.018 -10.028
-0.360 17.142 31.186
-9.757 31.219 155.050
Diagonalized sT*s matrix:
sDSO 256.207 266.346 239.592 iso= 254.048
sPSO -245.707 -295.749 -77.329 iso= -206.262
--------------- --------------- ---------------
Total 10.501 -29.404 162.263 iso= 47.787
Orientation:
X 0.0969953 0.9940142 -0.0502765
Y 0.9741063 -0.0844448 0.2097284
Z -0.2042274 0.0693173 0.9764662
--------------
Nucleus 6C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
268.311 5.185 0.381
2.379 258.217 -3.204
0.723 -2.665 245.648
Paramagnetic contribution to the shielding tensor (ppm):
-249.516 29.329 -14.533
33.094 -276.369 40.830
-15.054 40.257 -106.064
Total shielding tensor (ppm):
18.795 34.514 -14.151
35.473 -18.152 37.626
-14.331 37.592 139.584
Diagonalized sT*s matrix:
sDSO 268.845 258.408 244.922 iso= 257.392
sPSO -229.695 -305.737 -96.517 iso= -210.650
--------------- --------------- ---------------
Total 39.150 -47.329 148.404 iso= 46.742
Orientation:
X 0.8394104 -0.5411411 -0.0505617
Y 0.5386648 0.8159585 0.2098856
Z -0.0723215 -0.2034160 0.9764177
--------------
Nucleus 7C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
269.665 -4.680 2.070
-6.118 262.235 -5.988
2.977 -5.252 239.863
Paramagnetic contribution to the shielding tensor (ppm):
-239.407 -28.286 -1.554
-20.162 -257.826 37.398
-3.867 36.276 -89.791
Total shielding tensor (ppm):
30.258 -32.966 0.516
-26.279 4.409 31.410
-0.891 31.024 150.072
Diagonalized sT*s matrix:
sDSO 260.209 273.068 238.486 iso= 257.254
sPSO -278.351 -226.977 -81.696 iso= -195.675
--------------- --------------- ---------------
Total -18.143 46.091 156.791 iso= 61.580
Orientation:
X 0.6072931 -0.7928706 -0.0505104
Y 0.7826290 0.5860864 0.2097489
Z -0.1367003 -0.1669100 0.9764497
--------------
Nucleus 8C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
262.718 -0.306 1.365
-2.052 257.863 -2.825
1.379 -2.888 244.940
Paramagnetic contribution to the shielding tensor (ppm):
-299.142 -12.898 -6.172
-2.140 -254.507 25.544
-8.030 25.121 -140.040
Total shielding tensor (ppm):
-36.424 -13.204 -4.807
-4.192 3.356 22.720
-6.651 22.234 104.901
Diagonalized sT*s matrix:
sDSO 259.722 261.525 244.274 iso= 255.174
sPSO -260.202 -299.242 -134.245 iso= -231.229
--------------- --------------- ---------------
Total -0.479 -37.717 110.029 iso= 23.944
Orientation:
X -0.3085811 0.9498809 -0.0500405
Y 0.9265924 0.3120707 0.2098532
Z -0.2149517 -0.0183896 0.9764515
--------------
Nucleus 9O :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
407.106 -2.556 1.376
-13.676 392.852 -3.369
4.825 -4.578 372.757
Paramagnetic contribution to the shielding tensor (ppm):
-224.555 23.156 -11.436
20.472 -253.462 36.280
-11.960 38.269 -89.337
Total shielding tensor (ppm):
182.551 20.600 -10.060
6.796 139.390 32.911
-7.135 33.691 283.420
Diagonalized sT*s matrix:
sDSO 399.499 401.249 371.968 iso= 390.905
sPSO -271.655 -214.755 -80.943 iso= -189.118
--------------- --------------- ---------------
Total 127.844 186.493 291.025 iso= 201.787
Orientation:
X -0.2903367 0.9555681 -0.0509332
Y 0.9323248 0.2944630 0.2099095
Z -0.2155808 -0.0134581 0.9763933
--------------
Nucleus 10C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
264.127 -2.649 1.488
-4.140 259.619 -4.978
2.308 -4.835 239.239
Paramagnetic contribution to the shielding tensor (ppm):
-252.869 27.609 -11.956
10.204 -282.258 33.631
-8.813 34.538 -136.499
Total shielding tensor (ppm):
11.257 24.959 -10.468
6.065 -22.639 28.653
-6.505 29.702 102.740
Diagonalized sT*s matrix:
sDSO 264.595 260.316 238.074 iso= 254.328
sPSO -255.696 -287.306 -128.624 iso= -223.875
--------------- --------------- ---------------
Total 8.899 -26.991 109.450 iso= 30.453
Orientation:
X 0.9969821 0.0579403 -0.0516687
Y -0.0458640 0.9765919 0.2101542
Z 0.0626357 -0.2071503 0.9763020
--------------
Nucleus 11O :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
387.832 5.523 -0.661
-5.911 411.910 -1.022
0.644 -2.022 401.535
Paramagnetic contribution to the shielding tensor (ppm):
-196.770 -29.767 3.133
-22.793 -184.380 2.859
2.929 4.124 -158.860
Total shielding tensor (ppm):
191.062 -24.244 2.471
-28.704 227.530 1.837
3.573 2.102 242.675
Diagonalized sT*s matrix:
sDSO 393.101 406.829 401.347 iso= 400.426
sPSO -216.145 -165.465 -158.400 iso= -180.003
--------------- --------------- ---------------
Total 176.955 241.364 242.947 iso= 220.422
Orientation:
X -0.8812048 0.4695942 0.0543999
Y -0.4694206 -0.8556121 -0.2181104
Z 0.0558781 0.2177364 -0.9744067
--------------
Nucleus 12C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
269.142 -4.562 1.854
-3.167 256.653 -1.825
1.937 -2.422 246.703
Paramagnetic contribution to the shielding tensor (ppm):
-216.140 -16.988 -2.434
-21.132 -250.622 32.330
-1.951 33.104 -99.409
Total shielding tensor (ppm):
53.003 -21.550 -0.579
-24.299 6.031 30.505
-0.014 30.682 147.294
Diagonalized sT*s matrix:
sDSO 255.798 270.477 246.224 iso= 257.499
sPSO -264.229 -209.603 -92.338 iso= -188.723
--------------- --------------- ---------------
Total -8.432 60.874 153.886 iso= 68.776
Orientation:
X 0.3176247 0.9468650 -0.0506077
Y 0.9302722 -0.3008358 0.2099796
Z -0.1835978 0.1137737 0.9763951
--------------
Nucleus 13H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
44.430 -1.317 3.193
-2.120 23.463 -4.280
2.321 -4.000 6.528
Paramagnetic contribution to the shielding tensor (ppm):
-13.097 0.559 -2.612
-2.166 -1.203 4.187
-0.987 4.084 16.301
Total shielding tensor (ppm):
31.333 -0.758 0.581
-4.286 22.260 -0.093
1.334 0.083 22.830
Diagonalized sT*s matrix:
sDSO 24.468 5.441 44.513 iso= 24.807
sPSO -2.897 17.342 -12.444 iso= 0.667
--------------- --------------- ---------------
Total 21.571 22.783 32.068 iso= 25.474
Orientation:
X 0.2303481 -0.0464081 0.9720011
Y 0.9527710 0.2139004 -0.2155782
Z -0.1979068 0.9757525 0.0934879
--------------
Nucleus 14H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
34.264 -2.577 0.541
-3.115 38.308 0.198
0.521 -0.350 37.249
Paramagnetic contribution to the shielding tensor (ppm):
-5.417 5.799 -0.873
4.915 -13.630 -0.758
-0.552 -0.139 -15.472
Total shielding tensor (ppm):
28.847 3.222 -0.332
1.800 24.678 -0.559
-0.032 -0.489 21.778
Diagonalized sT*s matrix:
sDSO 37.266 39.790 32.765 iso= 36.607
sPSO -15.593 -16.204 -2.722 iso= -11.506
--------------- --------------- ---------------
Total 21.673 23.587 30.043 iso= 25.101
Orientation:
X -0.0493578 -0.4390838 -0.8970893
Y 0.2114503 0.8732310 -0.4390403
Z 0.9761417 -0.2113599 0.0497437
--------------
Nucleus 15H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
35.042 -2.336 1.564
-2.571 36.563 -2.206
0.837 -1.662 29.932
Paramagnetic contribution to the shielding tensor (ppm):
-7.577 6.252 -2.059
5.066 -13.897 1.890
-1.026 1.420 -9.272
Total shielding tensor (ppm):
27.465 3.916 -0.494
2.495 22.666 -0.316
-0.190 -0.242 20.660
Diagonalized sT*s matrix:
sDSO 29.378 38.831 33.329 iso= 33.846
sPSO -8.760 -17.747 -4.239 iso= -10.249
--------------- --------------- ---------------
Total 20.618 21.084 29.090 iso= 23.597
Orientation:
X -0.0502819 -0.4606063 -0.8861792
Y 0.2114840 0.8622702 -0.4601789
Z 0.9760872 -0.2105514 0.0540543
--------------
Nucleus 16H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
33.034 -5.068 1.477
-6.094 38.098 -2.785
1.460 -2.034 30.593
Paramagnetic contribution to the shielding tensor (ppm):
-5.903 7.257 -1.629
7.608 -13.505 2.092
-1.464 1.382 -9.441
Total shielding tensor (ppm):
27.131 2.188 -0.153
1.514 24.592 -0.693
-0.005 -0.652 21.151
Diagonalized sT*s matrix:
sDSO 29.916 42.316 29.492 iso= 33.908
sPSO -8.905 -18.580 -1.365 iso= -9.616
--------------- --------------- ---------------
Total 21.011 23.737 28.127 iso= 24.292
Orientation:
X -0.0508128 -0.4777431 -0.8770289
Y 0.2096750 0.8534884 -0.4770680
Z 0.9764499 -0.2081322 0.0568026
--------------
Nucleus 17H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
31.423 5.842 -1.048
6.613 38.281 -4.884
-0.685 -4.181 18.305
Paramagnetic contribution to the shielding tensor (ppm):
-4.828 -7.559 1.701
-7.445 -13.193 3.984
1.151 3.234 3.029
Total shielding tensor (ppm):
26.595 -1.717 0.653
-0.832 25.088 -0.900
0.466 -0.948 21.334
Diagonalized sT*s matrix:
sDSO 17.314 42.669 28.026 iso= 29.336
sPSO 3.792 -18.228 -0.557 iso= -4.997
--------------- --------------- ---------------
Total 21.106 24.442 27.469 iso= 24.339
Orientation:
X -0.0506132 0.5396479 -0.8403680
Y 0.2103176 0.8283363 0.5192547
Z 0.9763221 -0.1504631 -0.1554222
--------------
Nucleus 18H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
31.126 -5.776 1.382
-5.324 38.394 -5.590
2.174 -6.199 12.159
Paramagnetic contribution to the shielding tensor (ppm):
-3.766 3.828 -0.330
4.447 -6.775 2.013
-1.381 2.564 3.808
Total shielding tensor (ppm):
27.360 -1.948 1.052
-0.877 31.618 -3.577
0.792 -3.635 15.968
Diagonalized sT*s matrix:
sDSO 10.889 28.755 42.035 iso= 27.226
sPSO 4.258 -1.818 -9.172 iso= -2.244
--------------- --------------- ---------------
Total 15.147 26.937 32.862 iso= 24.982
Orientation:
X -0.0498320 -0.9622615 0.2675249
Y 0.2095238 -0.2719692 -0.9392191
Z 0.9765329 0.0092496 0.2151695
--------------
Nucleus 19H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
28.811 6.370 -1.266
5.591 42.442 -1.851
-1.164 -2.771 28.183
Paramagnetic contribution to the shielding tensor (ppm):
-1.766 -3.720 1.123
-0.595 -8.591 -1.079
0.509 -0.267 -8.617
Total shielding tensor (ppm):
27.044 2.651 -0.143
4.996 33.851 -2.931
-0.655 -3.038 19.566
Diagonalized sT*s matrix:
sDSO 27.857 26.568 45.010 iso= 33.145
sPSO -8.907 -1.125 -8.941 iso= -6.325
--------------- --------------- ---------------
Total 18.950 25.443 36.069 iso= 26.821
Orientation:
X -0.0504663 -0.9114040 -0.4084065
Y 0.2086581 0.3902815 -0.8967397
Z 0.9766857 -0.1304725 0.1704758
--------------
Nucleus 20H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
34.699 3.654 -1.202
3.545 38.360 1.581
-1.183 1.236 42.708
Paramagnetic contribution to the shielding tensor (ppm):
-5.714 -4.991 1.955
-4.967 -15.106 -2.372
1.954 -2.021 -22.576
Total shielding tensor (ppm):
28.985 -1.337 0.753
-1.422 23.254 -0.792
0.771 -0.785 20.133
Diagonalized sT*s matrix:
sDSO 43.115 39.575 33.077 iso= 38.589
sPSO -23.191 -16.518 -3.686 iso= -14.465
--------------- --------------- ---------------
Total 19.924 23.056 29.391 iso= 24.124
Orientation:
X -0.0501092 0.2449862 -0.9682308
Y 0.2104090 0.9502803 0.2295549
Z 0.9763284 -0.1922216 -0.0991651
--------------------------------
CHEMICAL SHIELDING SUMMARY (ppm)
--------------------------------
Nucleus Element Isotropic Anisotropy
------- ------- ------------ ------------
0 O 119.134 171.194
1 C 8.069 -123.045
2 O -99.243 -326.619
3 C 63.571 106.600
4 C 29.846 155.010
5 C 47.787 171.715
6 C 46.742 152.494
7 C 61.580 142.817
8 C 23.944 129.127
9 O 201.787 133.856
10 C 30.453 118.496
11 O 220.422 33.787
12 C 68.776 127.664
13 H 25.474 9.891
14 H 25.101 7.413
15 H 23.597 8.239
16 H 24.292 5.753
17 H 24.339 4.695
18 H 24.982 11.821
19 H 26.821 13.873
20 H 24.124 7.901
NMR shielding tensor and spin rotation calculation done in 3.8 sec
Maximum memory used throughout the entire PROP-calculation: 135.2 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_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 ... 212.468 sec (= 3.541 min)
Startup calculation ... 6.185 sec (= 0.103 min) 2.9 %
SCF iterations ... 111.966 sec (= 1.866 min) 52.7 %
Property integrals ... 81.473 sec (= 1.358 min) 38.3 %
SCF Response ... 8.036 sec (= 0.134 min) 3.8 %
Property calculations ... 4.808 sec (= 0.080 min) 2.3 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 3 minutes 33 seconds 170 msec
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