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*****************
* O R C A *
*****************
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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 6.1.1 - RELEASE -
(GIT: $487d211c$)
($2025-11-21 10:33:24 +0100$)
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 Haswell SINGLE_THREADED
Core in use : Haswell
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Mon Apr 20 11:42:11 2026
* Host name: kseng-Akoya-P5320-E-MD8875-2431
* Process ID: 28808
* Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/theobromine
***********************************
***************************************
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> *xyzfile 0 1 orca_opt.xyz
| 4>
| 5> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.487283 0.623265 -0.140069
C 1.694362 -0.764857 -0.218007
N 0.531549 -1.543188 -0.127461
C 0.296402 1.368245 0.023369
C -0.820849 0.461368 0.125782
C -0.692406 -0.928877 0.045466
N -2.179793 0.690137 0.274395
C -2.767613 -0.542833 0.279124
N -1.900101 -1.548172 0.140598
C 0.651606 -2.993460 -0.188192
O 2.807662 -1.252433 -0.359731
O 0.290805 2.597889 0.058428
C -2.812385 1.986927 0.448294
H -3.900326 1.883705 0.280118
H -3.854527 -0.659011 0.386402
H 1.414434 -3.262032 -0.941470
H -0.335976 -3.410154 -0.454358
H 0.969453 -3.409289 0.790616
H -2.383623 2.709405 -0.270100
H -2.633680 2.378034 1.470166
H 2.346681 1.174218 -0.220169
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.810558 1.177800 -0.264692
1 C 6.0000 0 12.011 3.201880 -1.445370 -0.411974
2 N 7.0000 0 14.007 1.004482 -2.916203 -0.240866
3 C 6.0000 0 12.011 0.560119 2.585608 0.044161
4 C 6.0000 0 12.011 -1.551180 0.871859 0.237694
5 C 6.0000 0 12.011 -1.308458 -1.755323 0.085918
6 N 7.0000 0 14.007 -4.119212 1.304170 0.518531
7 C 6.0000 0 12.011 -5.230031 -1.025806 0.527468
8 N 7.0000 0 14.007 -3.590671 -2.925621 0.265692
9 C 6.0000 0 12.011 1.231357 -5.656820 -0.355631
10 O 8.0000 0 15.999 5.305712 -2.366755 -0.679793
11 O 8.0000 0 15.999 0.549542 4.909299 0.110413
12 C 6.0000 0 12.011 -5.314637 3.754748 0.847153
13 H 1.0000 0 1.008 -7.370548 3.559687 0.529346
14 H 1.0000 0 1.008 -7.284000 -1.245350 0.730194
15 H 1.0000 0 1.008 2.672893 -6.164347 -1.779120
16 H 1.0000 0 1.008 -0.634903 -6.444257 -0.858612
17 H 1.0000 0 1.008 1.832001 -6.442623 1.494048
18 H 1.0000 0 1.008 -4.504395 5.120033 -0.510415
19 H 1.0000 0 1.008 -4.976934 4.493833 2.778211
20 H 1.0000 0 1.008 4.434584 2.218950 -0.416059
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.405645307668 0.00000000 0.00000000
N 2 1 0 1.402188217268 114.98702372 0.00000000
C 1 2 3 1.414179881205 130.59376070 0.43854465
C 4 1 2 1.442624037197 109.22127219 0.51201849
C 3 2 1 1.380343288488 119.76103944 359.06966998
N 5 4 1 1.386055509085 131.54169842 180.99716362
C 7 5 4 1.365931819946 105.86150832 178.46037439
N 8 7 5 1.335092891053 113.56098772 359.75646973
C 3 2 1 1.456499506211 118.79391314 180.47233314
O 2 1 3 1.223622874072 122.27346064 179.71810871
O 4 1 2 1.230156423641 122.25570050 180.76297936
C 7 5 4 1.453298938541 125.93530409 355.96746282
H 13 7 5 1.105691443279 109.07409317 165.60434288
H 8 7 5 1.098356927580 121.44477160 179.89122105
H 10 3 2 1.105199177548 109.10387034 320.51860269
H 10 3 2 1.104443948743 108.18084907 199.44522604
H 10 3 2 1.109957464732 111.09206774 79.72047257
H 13 7 5 1.105396423173 109.67003473 44.94455659
H 13 7 5 1.108657993638 110.78807099 286.04911461
H 1 2 3 1.023977607476 113.78874189 180.74118713
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.656284672924 0.00000000 0.00000000
N 2 1 0 2.649751718848 114.98702372 0.00000000
C 1 2 3 2.672412679579 130.59376070 0.43854465
C 4 1 2 2.726164344514 109.22127219 0.51201849
C 3 2 1 2.608470786039 119.76103944 359.06966998
N 5 4 1 2.619265318584 131.54169842 180.99716362
C 7 5 4 2.581237057307 105.86150832 178.46037439
N 8 7 5 2.522959927436 113.56098772 359.75646973
C 3 2 1 2.752385180931 118.79391314 180.47233314
O 2 1 3 2.312312123198 122.27346064 179.71810871
O 4 1 2 2.324658742566 122.25570050 180.76297936
C 7 5 4 2.746336984561 125.93530409 355.96746282
H 13 7 5 2.089454016418 109.07409317 165.60434288
H 8 7 5 2.075593790422 121.44477160 179.89122105
H 10 3 2 2.088523769000 109.10387034 320.51860269
H 10 3 2 2.087096593392 108.18084907 199.44522604
H 10 3 2 2.097515628645 111.09206774 79.72047257
H 13 7 5 2.088896509213 109.67003473 44.94455659
H 13 7 5 2.095059984159 110.78807099 286.04911461
H 1 2 3 1.935037245398 113.78874189 180.74118713
---------------------
BASIS SET INFORMATION
---------------------
There are 4 groups of distinct atoms
Group 1 Type N : 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 O : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1}
Group 4 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1}
Atom 0N basis set group => 1
Atom 1C basis set group => 2
Atom 2N basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6N basis set group => 1
Atom 7C basis set group => 2
Atom 8N basis set group => 1
Atom 9C basis set group => 2
Atom 10O basis set group => 3
Atom 11O basis set group => 3
Atom 12C basis set group => 2
Atom 13H basis set group => 4
Atom 14H basis set group => 4
Atom 15H basis set group => 4
Atom 16H basis set group => 4
Atom 17H basis set group => 4
Atom 18H basis set group => 4
Atom 19H basis set group => 4
Atom 20H basis set group => 4
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 4 groups of distinct atoms
Group 1 Type N : 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 O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 4 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0N basis set group => 1
Atom 1C basis set group => 2
Atom 2N basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6N basis set group => 1
Atom 7C basis set group => 2
Atom 8N basis set group => 1
Atom 9C basis set group => 2
Atom 10O basis set group => 3
Atom 11O basis set group => 3
Atom 12C basis set group => 2
Atom 13H basis set group => 4
Atom 14H basis set group => 4
Atom 15H basis set group => 4
Atom 16H basis set group => 4
Atom 17H basis set group => 4
Atom 18H basis set group => 4
Atom 19H basis set group => 4
Atom 20H basis set group => 4
---------------------------------
AUXILIARY/C BASIS SET INFORMATION
---------------------------------
There are 4 groups of distinct atoms
Group 1 Type N : 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 O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 4 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0N basis set group => 1
Atom 1C basis set group => 2
Atom 2N basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6N basis set group => 1
Atom 7C basis set group => 2
Atom 8N basis set group => 1
Atom 9C basis set group => 2
Atom 10O basis set group => 3
Atom 11O basis set group => 3
Atom 12C basis set group => 2
Atom 13H basis set group => 4
Atom 14H basis set group => 4
Atom 15H basis set group => 4
Atom 16H basis set group => 4
Atom 17H basis set group => 4
Atom 18H basis set group => 4
Atom 19H basis set group => 4
Atom 20H basis set group => 4
----------------------------------
AUXILIARY/JK BASIS SET INFORMATION
----------------------------------
There are 4 groups of distinct atoms
Group 1 Type N : 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 O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 4 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0N basis set group => 1
Atom 1C basis set group => 2
Atom 2N basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6N basis set group => 1
Atom 7C basis set group => 2
Atom 8N basis set group => 1
Atom 9C basis set group => 2
Atom 10O basis set group => 3
Atom 11O basis set group => 3
Atom 12C basis set group => 2
Atom 13H basis set group => 4
Atom 14H basis set group => 4
Atom 15H basis set group => 4
Atom 16H basis set group => 4
Atom 17H basis set group => 4
Atom 18H basis set group => 4
Atom 19H basis set group => 4
Atom 20H basis set group => 4
---------------------------------
AUXILIARY/X BASIS SET INFORMATION
---------------------------------
There are 4 groups of distinct atoms
Group 1 Type N : 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 O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
Group 4 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0N basis set group => 1
Atom 1C basis set group => 2
Atom 2N basis set group => 1
Atom 3C basis set group => 2
Atom 4C basis set group => 2
Atom 5C basis set group => 2
Atom 6N basis set group => 1
Atom 7C basis set group => 2
Atom 8N basis set group => 1
Atom 9C basis set group => 2
Atom 10O basis set group => 3
Atom 11O basis set group => 3
Atom 12C basis set group => 2
Atom 13H basis set group => 4
Atom 14H basis set group => 4
Atom 15H basis set group => 4
Atom 16H basis set group => 4
Atom 17H basis set group => 4
Atom 18H basis set group => 4
Atom 19H basis set group => 4
Atom 20H basis set group => 4
------------------------------------------------------------------------------
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 ... 5388
# of shells in Aux-J ... 1212
Maximum angular momentum in Aux-J ... 5
Auxiliary J/K fitting basis ... AVAILABLE
# of basis functions in Aux-JK ... 5388
# of shells in Aux-JK ... 1212
Maximum angular momentum in Aux-JK ... 5
Auxiliary Correlation fitting basis ... AVAILABLE
# of basis functions in Aux-C ... 5388
# of shells in Aux-C ... 1212
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 ... 44949
Total number of primitive shell pairs ... 153302
Primitive shell pairs kept ... 81316
la=0 lb=0: 3931 shell pairs
la=1 lb=0: 10145 shell pairs
la=1 lb=1: 6516 shell pairs
la=2 lb=0: 5164 shell pairs
la=2 lb=1: 6588 shell pairs
la=2 lb=2: 1714 shell pairs
la=3 lb=0: 2503 shell pairs
la=3 lb=1: 3135 shell pairs
la=3 lb=2: 1613 shell pairs
la=3 lb=3: 400 shell pairs
la=4 lb=0: 988 shell pairs
la=4 lb=1: 1233 shell pairs
la=4 lb=2: 641 shell pairs
la=4 lb=3: 308 shell pairs
la=4 lb=4: 70 shell pairs
Checking whether 4 symmetric matrices of dimension 1200 fit in memory
:Max Core in MB = 4096.00
MB in use = 65.22
MB left = 4030.78
MB needed = 21.99
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 2.9 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 3.3 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 3.9 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 805.863025712018 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 8.916e-06
Time for diagonalization ... 0.458 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.226 sec
Total time needed ... 0.687 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 ... 108723
Total number of batches ... 1709
Average number of points per batch ... 63
Average number of grid points per atom ... 5177
Grids setup in 1.7 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 15.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 450.7 MB
-------------------------------------------------------------------------------
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 .... 5388
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 .... 805.8630257120 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 ( 4.9 sec)
Making the grid ... done ( 0.6 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 4.1 sec)
promolecular density results
# of electrons = 93.996683277
EX = -80.672310991
EC = -3.190866413
EX+EC = -83.863177404
Transforming the Hamiltonian ... done ( 0.2 sec)
Diagonalizing the Hamiltonian ... done ( 0.6 sec)
Back transforming the eigenvectors ... done ( 0.1 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 10.7 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
Finished Guess after 11.2 sec
Maximum memory used throughout the entire GUESS-calculation: 266.1 MB
-------------------------------------------------------------------------------------------
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 -641.1195496879561233 0.00e+00 4.18e-04 5.02e-02 3.01e-01 0.700 80.0
2 -641.2915847198059964 -1.72e-01 2.78e-04 3.86e-02 8.55e-02 0.700 71.9
***Turning on AO-DIIS***
3 -641.3391750601383592 -4.76e-02 1.78e-04 2.07e-02 3.47e-02 0.700 71.9
4 -641.3752941955401639 -3.61e-02 4.06e-04 5.14e-02 2.07e-02 0.000 69.9
5 -641.4583825773470380 -8.31e-02 5.97e-05 4.78e-03 8.25e-03 0.000 70.4
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -641.4591747444394514 -7.92e-04 3.03e-05 2.83e-03 3.22e-03 67.1
*** Restarting incremental Fock matrix formation ***
7 -641.4592458222898586 -7.11e-05 2.78e-05 2.36e-03 4.39e-04 77.3
8 -641.4591871088637163 5.87e-05 8.31e-06 8.11e-04 1.88e-03 60.6
9 -641.4592618337342174 -7.47e-05 5.65e-06 4.63e-04 2.45e-04 58.1
10 -641.4592545507553041 7.28e-06 2.75e-06 3.08e-04 5.73e-04 59.8
11 -641.4592635235153466 -8.97e-06 1.41e-06 9.41e-05 4.73e-05 57.9
12 -641.4592632728295030 2.51e-07 7.18e-07 6.62e-05 1.09e-04 55.5
13 -641.4592636298884827 -3.57e-07 5.17e-07 3.60e-05 1.59e-05 54.9
14 -641.4592634121263472 2.18e-07 2.70e-07 2.43e-05 3.32e-05 52.2
15 -641.4592637040418595 -2.92e-07 3.70e-07 5.95e-05 2.83e-06 50.0
16 -641.4592639566599246 -2.53e-07 2.31e-07 2.49e-05 7.46e-06 49.2
17 -641.4592637113782985 2.45e-07 4.53e-07 4.91e-05 2.64e-06 48.7
18 -641.4592634633086163 2.48e-07 2.24e-07 2.18e-05 3.56e-06 49.6
19 -641.4592638023711970 -3.39e-07 5.17e-07 6.54e-05 3.17e-07 47.9
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 19 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -641.45926389848205 Eh -17454.99397 eV
Components:
Nuclear Repulsion : 805.86302571201804 Eh 21928.64776 eV
Electronic Energy : -1447.32228961049987 Eh -39383.64173 eV
One Electron Energy: -2470.68795486397676 Eh -67230.83720 eV
Two Electron Energy: 1023.36566525347678 Eh 27847.19548 eV
Virial components:
Potential Energy : -1280.12939092371289 Eh -34834.09166 eV
Kinetic Energy : 638.67012702523084 Eh 17379.09769 eV
Virial Ratio : 2.00436710087920
DFT components:
N(Alpha) : 47.000067460131 electrons
N(Beta) : 47.000067460131 electrons
N(Total) : 94.000134920262 electrons
E(X) : -82.821362176329 Eh
E(C) : -3.200204752331 Eh
E(XC) : -86.021566928659 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 3.3906e-07 Tolerance : 1.0000e-08
Last MAX-Density change ... 6.5419e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 5.1666e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 3.2238e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 3.1748e-07 Tolerance : 1.0000e-05
Last Orbital Rotation ... 8.1335e-07 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.865146 -513.3467
1 2.0000 -18.862230 -513.2674
2 2.0000 -14.190682 -386.1481
3 2.0000 -14.169337 -385.5673
4 2.0000 -14.156849 -385.2274
5 2.0000 -14.113969 -384.0606
6 2.0000 -10.129151 -275.6282
7 2.0000 -10.109141 -275.0837
8 2.0000 -10.074892 -274.1517
9 2.0000 -10.074184 -274.1325
10 2.0000 -10.057176 -273.6697
11 2.0000 -10.038435 -273.1597
12 2.0000 -10.035573 -273.0818
13 2.0000 -1.004531 -27.3347
14 2.0000 -0.981568 -26.7098
15 2.0000 -0.971524 -26.4365
16 2.0000 -0.912328 -24.8257
17 2.0000 -0.868895 -23.6438
18 2.0000 -0.847251 -23.0549
19 2.0000 -0.735234 -20.0067
20 2.0000 -0.689074 -18.7506
21 2.0000 -0.674223 -18.3465
22 2.0000 -0.627456 -17.0739
23 2.0000 -0.607812 -16.5394
24 2.0000 -0.555949 -15.1281
25 2.0000 -0.535277 -14.5656
26 2.0000 -0.515874 -14.0376
27 2.0000 -0.465711 -12.6726
28 2.0000 -0.463990 -12.6258
29 2.0000 -0.455832 -12.4038
30 2.0000 -0.438356 -11.9283
31 2.0000 -0.420460 -11.4413
32 2.0000 -0.415611 -11.3094
33 2.0000 -0.396312 -10.7842
34 2.0000 -0.396199 -10.7811
35 2.0000 -0.391007 -10.6398
36 2.0000 -0.382326 -10.4036
37 2.0000 -0.381516 -10.3816
38 2.0000 -0.364994 -9.9320
39 2.0000 -0.354145 -9.6368
40 2.0000 -0.297902 -8.1063
41 2.0000 -0.273498 -7.4423
42 2.0000 -0.261536 -7.1167
43 2.0000 -0.255885 -6.9630
44 2.0000 -0.254901 -6.9362
45 2.0000 -0.229788 -6.2528
46 2.0000 -0.203699 -5.5429
47 0.0000 -0.072405 -1.9702
48 0.0000 -0.022528 -0.6130
49 0.0000 -0.016327 -0.4443
50 0.0000 -0.014545 -0.3958
51 0.0000 -0.000217 -0.0059
52 0.0000 0.009747 0.2652
53 0.0000 0.016310 0.4438
54 0.0000 0.027017 0.7352
55 0.0000 0.030910 0.8411
56 0.0000 0.040626 1.1055
57 0.0000 0.044965 1.2236
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 N : -0.368168
1 C : 0.607192
2 N : -0.292852
3 C : 0.485710
4 C : -0.055472
5 C : 0.347996
6 N : -0.156573
7 C : 0.147631
8 N : -0.415915
9 C : -0.223546
10 O : -0.473595
11 O : -0.479727
12 C : -0.214535
13 H : 0.100737
14 H : 0.126091
15 H : 0.128782
16 H : 0.111646
17 H : 0.125165
18 H : 0.139842
19 H : 0.141436
20 H : 0.218154
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 N s : 3.511348 s : 3.511348
pz : 1.556850 p : 3.770608
px : 1.143089
py : 1.070668
dz2 : 0.007179 d : 0.079513
dxz : 0.009757
dyz : 0.013732
dx2y2 : 0.014337
dxy : 0.034508
f0 : 0.001088 f : 0.006163
f+1 : 0.000885
f-1 : 0.000941
f+2 : 0.000560
f-2 : 0.000456
f+3 : 0.001152
f-3 : 0.001081
g0 : 0.000020 g : 0.000536
g+1 : 0.000019
g-1 : 0.000033
g+2 : 0.000037
g-2 : 0.000040
g+3 : 0.000009
g-3 : 0.000073
g+4 : 0.000153
g-4 : 0.000152
1 C s : 3.020137 s : 3.020137
pz : 0.823635 p : 2.170533
px : 0.690055
py : 0.656842
dz2 : 0.012466 d : 0.185662
dxz : 0.057211
dyz : 0.037249
dx2y2 : 0.039539
dxy : 0.039198
f0 : 0.002147 f : 0.014977
f+1 : 0.000925
f-1 : 0.000534
f+2 : 0.002337
f-2 : 0.002291
f+3 : 0.005181
f-3 : 0.001563
g0 : 0.000056 g : 0.001498
g+1 : 0.000173
g-1 : 0.000112
g+2 : 0.000095
g-2 : 0.000095
g+3 : 0.000040
g-3 : 0.000196
g+4 : 0.000398
g-4 : 0.000333
2 N s : 3.545320 s : 3.545320
pz : 1.518876 p : 3.621279
px : 1.022300
py : 1.080104
dz2 : 0.007924 d : 0.117370
dxz : 0.020675
dyz : 0.022760
dx2y2 : 0.037501
dxy : 0.028510
f0 : 0.001313 f : 0.008242
f+1 : 0.000974
f-1 : 0.000831
f+2 : 0.000708
f-2 : 0.000717
f+3 : 0.002057
f-3 : 0.001643
g0 : 0.000029 g : 0.000641
g+1 : 0.000042
g-1 : 0.000041
g+2 : 0.000038
g-2 : 0.000051
g+3 : 0.000010
g-3 : 0.000093
g+4 : 0.000164
g-4 : 0.000173
3 C s : 3.080490 s : 3.080490
pz : 0.805611 p : 2.253419
px : 0.742148
py : 0.705660
dz2 : 0.011064 d : 0.165852
dxz : 0.024268
dyz : 0.054267
dx2y2 : 0.037193
dxy : 0.039060
f0 : 0.001877 f : 0.013189
f+1 : 0.000680
f-1 : 0.000830
f+2 : 0.002080
f-2 : 0.001629
f+3 : 0.004440
f-3 : 0.001653
g0 : 0.000041 g : 0.001339
g+1 : 0.000059
g-1 : 0.000184
g+2 : 0.000073
g-2 : 0.000089
g+3 : 0.000014
g-3 : 0.000195
g+4 : 0.000301
g-4 : 0.000382
4 C s : 3.345673 s : 3.345673
pz : 1.109661 p : 2.629075
px : 0.681776
py : 0.837639
dz2 : 0.006365 d : 0.066348
dxz : 0.038136
dyz : 0.021177
dx2y2 : -0.006841
dxy : 0.007512
f0 : 0.002276 f : 0.013558
f+1 : 0.001215
f-1 : 0.000971
f+2 : 0.002059
f-2 : 0.000775
f+3 : 0.002954
f-3 : 0.003309
g0 : 0.000036 g : 0.000818
g+1 : 0.000081
g-1 : 0.000050
g+2 : 0.000063
g-2 : 0.000039
g+3 : 0.000062
g-3 : 0.000091
g+4 : 0.000192
g-4 : 0.000204
5 C s : 3.137095 s : 3.137095
pz : 0.939495 p : 2.391473
px : 0.713062
py : 0.738916
dz2 : 0.005255 d : 0.107634
dxz : 0.044355
dyz : 0.029870
dx2y2 : -0.009355
dxy : 0.037509
f0 : 0.002335 f : 0.014783
f+1 : 0.000996
f-1 : 0.000851
f+2 : 0.002047
f-2 : 0.001523
f+3 : 0.005499
f-3 : 0.001531
g0 : 0.000043 g : 0.001020
g+1 : 0.000117
g-1 : 0.000074
g+2 : 0.000072
g-2 : 0.000054
g+3 : 0.000018
g-3 : 0.000152
g+4 : 0.000271
g-4 : 0.000219
6 N s : 3.488565 s : 3.488565
pz : 1.427706 p : 3.546033
px : 1.069416
py : 1.048910
dz2 : 0.006793 d : 0.111655
dxz : 0.028235
dyz : 0.022705
dx2y2 : 0.030193
dxy : 0.023730
f0 : 0.001326 f : 0.009625
f+1 : 0.000999
f-1 : 0.001073
f+2 : 0.001122
f-2 : 0.000711
f+3 : 0.001851
f-3 : 0.002542
g0 : 0.000035 g : 0.000696
g+1 : 0.000050
g-1 : 0.000055
g+2 : 0.000053
g-2 : 0.000043
g+3 : 0.000093
g-3 : 0.000015
g+4 : 0.000168
g-4 : 0.000184
7 C s : 3.123367 s : 3.123367
pz : 0.938386 p : 2.589180
px : 0.945115
py : 0.705678
dz2 : 0.004589 d : 0.127927
dxz : 0.013516
dyz : 0.040076
dx2y2 : 0.056633
dxy : 0.013113
f0 : 0.001829 f : 0.011014
f+1 : 0.001149
f-1 : 0.000268
f+2 : 0.000603
f-2 : 0.002307
f+3 : 0.001423
f-3 : 0.003436
g0 : 0.000029 g : 0.000880
g+1 : 0.000052
g-1 : 0.000111
g+2 : 0.000055
g-2 : 0.000064
g+3 : 0.000103
g-3 : 0.000030
g+4 : 0.000216
g-4 : 0.000220
8 N s : 3.638258 s : 3.638258
pz : 1.219778 p : 3.695488
px : 1.035527
py : 1.440182
dz2 : 0.008651 d : 0.073597
dxz : 0.015540
dyz : 0.013870
dx2y2 : 0.012551
dxy : 0.022984
f0 : 0.001019 f : 0.008001
f+1 : 0.000963
f-1 : 0.000681
f+2 : 0.000311
f-2 : 0.001253
f+3 : 0.001848
f-3 : 0.001927
g0 : 0.000038 g : 0.000572
g+1 : 0.000041
g-1 : 0.000055
g+2 : 0.000020
g-2 : 0.000066
g+3 : 0.000036
g-3 : 0.000054
g+4 : 0.000128
g-4 : 0.000133
9 C s : 3.239160 s : 3.239160
pz : 1.056786 p : 2.881364
px : 1.044411
py : 0.780167
dz2 : 0.015831 d : 0.096406
dxz : 0.016106
dyz : 0.028212
dx2y2 : 0.022043
dxy : 0.014214
f0 : 0.000892 f : 0.006134
f+1 : 0.000289
f-1 : 0.000827
f+2 : 0.001529
f-2 : 0.000487
f+3 : 0.001347
f-3 : 0.000763
g0 : 0.000043 g : 0.000482
g+1 : 0.000043
g-1 : 0.000073
g+2 : 0.000068
g-2 : 0.000032
g+3 : 0.000014
g-3 : 0.000058
g+4 : 0.000063
g-4 : 0.000088
10 O s : 3.774696 s : 3.774696
pz : 1.479337 p : 4.650493
px : 1.446532
py : 1.724624
dz2 : 0.005261 d : 0.043637
dxz : 0.012484
dyz : 0.002836
dx2y2 : 0.011356
dxy : 0.011700
f0 : 0.000430 f : 0.004392
f+1 : 0.000674
f-1 : 0.000174
f+2 : 0.000408
f-2 : 0.000460
f+3 : 0.000931
f-3 : 0.001315
g0 : 0.000028 g : 0.000376
g+1 : 0.000053
g-1 : 0.000011
g+2 : 0.000032
g-2 : 0.000035
g+3 : 0.000010
g-3 : 0.000047
g+4 : 0.000061
g-4 : 0.000098
11 O s : 3.784564 s : 3.784564
pz : 1.462148 p : 4.647255
px : 1.802920
py : 1.382187
dz2 : 0.005383 d : 0.043380
dxz : 0.000420
dyz : 0.014280
dx2y2 : 0.014973
dxy : 0.008325
f0 : 0.000407 f : 0.004170
f+1 : 0.000053
f-1 : 0.000769
f+2 : 0.000745
f-2 : 0.000027
f+3 : 0.000820
f-3 : 0.001349
g0 : 0.000025 g : 0.000358
g+1 : 0.000000
g-1 : 0.000062
g+2 : 0.000056
g-2 : 0.000009
g+3 : 0.000001
g-3 : 0.000047
g+4 : 0.000097
g-4 : 0.000059
12 C s : 3.240636 s : 3.240636
pz : 1.065989 p : 2.876249
px : 0.978386
py : 0.831874
dz2 : 0.017645 d : 0.091448
dxz : 0.008278
dyz : 0.029194
dx2y2 : 0.021716
dxy : 0.014614
f0 : 0.000794 f : 0.005736
f+1 : 0.000557
f-1 : 0.000625
f+2 : 0.000651
f-2 : 0.001219
f+3 : 0.000655
f-3 : 0.001235
g0 : 0.000053 g : 0.000466
g+1 : 0.000033
g-1 : 0.000082
g+2 : 0.000041
g-2 : 0.000046
g+3 : 0.000054
g-3 : 0.000007
g+4 : 0.000084
g-4 : 0.000066
13 H s : 0.855029 s : 0.855029
pz : 0.015305 p : 0.039023
px : 0.013763
py : 0.009955
dz2 : 0.000604 d : 0.005120
dxz : 0.001640
dyz : 0.000149
dx2y2 : 0.001173
dxy : 0.001554
f0 : 0.000005 f : 0.000091
f+1 : 0.000026
f-1 : 0.000001
f+2 : 0.000006
f-2 : 0.000001
f+3 : 0.000048
f-3 : 0.000004
14 H s : 0.828417 s : 0.828417
pz : 0.016279 p : 0.041064
px : 0.017908
py : 0.006877
dz2 : 0.000586 d : 0.004350
dxz : 0.001151
dyz : 0.000065
dx2y2 : 0.001322
dxy : 0.001227
f0 : 0.000001 f : 0.000078
f+1 : 0.000030
f-1 : 0.000001
f+2 : -0.000001
f-2 : 0.000000
f+3 : 0.000047
f-3 : -0.000001
15 H s : 0.825059 s : 0.825059
pz : 0.013441 p : 0.040883
px : 0.017031
py : 0.010410
dz2 : 0.001455 d : 0.005184
dxz : 0.001110
dyz : 0.000684
dx2y2 : 0.000930
dxy : 0.001006
f0 : 0.000007 f : 0.000092
f+1 : 0.000026
f-1 : 0.000004
f+2 : 0.000027
f-2 : 0.000018
f+3 : 0.000004
f-3 : 0.000006
16 H s : 0.840579 s : 0.840579
pz : 0.014649 p : 0.042290
px : 0.016396
py : 0.011245
dz2 : 0.000665 d : 0.005391
dxz : 0.001537
dyz : 0.000280
dx2y2 : 0.001347
dxy : 0.001562
f0 : 0.000009 f : 0.000093
f+1 : 0.000015
f-1 : 0.000003
f+2 : 0.000009
f-2 : 0.000009
f+3 : 0.000007
f-3 : 0.000041
17 H s : 0.832036 s : 0.832036
pz : 0.012947 p : 0.037869
px : 0.015417
py : 0.009505
dz2 : 0.001402 d : 0.004841
dxz : 0.001409
dyz : 0.001122
dx2y2 : 0.000601
dxy : 0.000307
f0 : 0.000013 f : 0.000088
f+1 : 0.000022
f-1 : 0.000037
f+2 : 0.000003
f-2 : 0.000012
f+3 : 0.000001
f-3 : 0.000001
18 H s : 0.816227 s : 0.816227
pz : 0.012714 p : 0.038785
px : 0.014662
py : 0.011408
dz2 : 0.001395 d : 0.005054
dxz : 0.000631
dyz : 0.001011
dx2y2 : 0.001204
dxy : 0.000812
f0 : 0.000010 f : 0.000092
f+1 : 0.000005
f-1 : 0.000017
f+2 : 0.000011
f-2 : 0.000035
f+3 : 0.000011
f-3 : 0.000002
19 H s : 0.817706 s : 0.817706
pz : 0.013519 p : 0.035993
px : 0.013673
py : 0.008801
dz2 : 0.001465 d : 0.004776
dxz : 0.001329
dyz : 0.001334
dx2y2 : 0.000362
dxy : 0.000286
f0 : 0.000027 f : 0.000089
f+1 : 0.000009
f-1 : 0.000044
f+2 : 0.000004
f-2 : 0.000004
f+3 : 0.000000
f-3 : 0.000000
20 H s : 0.714134 s : 0.714134
pz : 0.025360 p : 0.061045
px : 0.020851
py : 0.014834
dz2 : 0.000465 d : 0.006501
dxz : 0.001929
dyz : 0.000870
dx2y2 : 0.001825
dxy : 0.001413
f0 : 0.000011 f : 0.000167
f+1 : 0.000039
f-1 : 0.000016
f+2 : 0.000003
f-2 : 0.000014
f+3 : 0.000006
f-3 : 0.000077
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 N : 0.441853
1 C : -0.574241
2 N : 0.219696
3 C : -0.512085
4 C : -0.122942
5 C : -0.280156
6 N : 0.216989
7 C : -0.083592
8 N : 0.229287
9 C : 0.225797
10 O : 0.243926
11 O : 0.228189
12 C : 0.237478
13 H : -0.047565
14 H : -0.060481
15 H : -0.049157
16 H : -0.053050
17 H : -0.044578
18 H : -0.042264
19 H : -0.041228
20 H : -0.131876
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 N s : 2.687639 s : 2.687639
pz : 1.213215 p : 3.422952
px : 1.107899
py : 1.101837
dz2 : 0.044580 d : 0.409342
dxz : 0.035482
dyz : 0.058867
dx2y2 : 0.124877
dxy : 0.145536
f0 : 0.002967 f : 0.035806
f+1 : 0.003174
f-1 : 0.003427
f+2 : 0.004126
f-2 : 0.003179
f+3 : 0.011480
f-3 : 0.007452
g0 : 0.000131 g : 0.002408
g+1 : 0.000177
g-1 : 0.000281
g+2 : 0.000275
g-2 : 0.000377
g+3 : 0.000096
g-3 : 0.000217
g+4 : 0.000403
g-4 : 0.000450
1 C s : 2.530826 s : 2.530826
pz : 0.741120 p : 2.603925
px : 0.976684
py : 0.886122
dz2 : 0.100760 d : 1.232489
dxz : 0.219096
dyz : 0.160596
dx2y2 : 0.379362
dxy : 0.372676
f0 : 0.009822 f : 0.192274
f+1 : 0.015047
f-1 : 0.010131
f+2 : 0.025428
f-2 : 0.026499
f+3 : 0.066907
f-3 : 0.038440
g0 : 0.000806 g : 0.014727
g+1 : 0.002403
g-1 : 0.001324
g+2 : 0.001635
g-2 : 0.001664
g+3 : 0.000349
g-3 : 0.001005
g+4 : 0.003141
g-4 : 0.002400
2 N s : 2.699907 s : 2.699907
pz : 1.236845 p : 3.456900
px : 1.127160
py : 1.092895
dz2 : 0.047710 d : 0.570776
dxz : 0.083954
dyz : 0.088541
dx2y2 : 0.161707
dxy : 0.188865
f0 : 0.004722 f : 0.049769
f+1 : 0.003852
f-1 : 0.003146
f+2 : 0.006069
f-2 : 0.006477
f+3 : 0.018108
f-3 : 0.007397
g0 : 0.000128 g : 0.002951
g+1 : 0.000357
g-1 : 0.000333
g+2 : 0.000296
g-2 : 0.000342
g+3 : 0.000083
g-3 : 0.000328
g+4 : 0.000526
g-4 : 0.000558
3 C s : 2.548420 s : 2.548420
pz : 0.726913 p : 2.632578
px : 0.893256
py : 1.012409
dz2 : 0.089114 d : 1.154118
dxz : 0.117706
dyz : 0.231298
dx2y2 : 0.292532
dxy : 0.423468
f0 : 0.008980 f : 0.163777
f+1 : 0.006878
f-1 : 0.015518
f+2 : 0.025040
f-2 : 0.016084
f+3 : 0.059792
f-3 : 0.031484
g0 : 0.000578 g : 0.013192
g+1 : 0.000613
g-1 : 0.002607
g+2 : 0.001316
g-2 : 0.001516
g+3 : 0.000117
g-3 : 0.001019
g+4 : 0.002243
g-4 : 0.003183
4 C s : 2.522032 s : 2.522032
pz : 0.887060 p : 2.754333
px : 0.892298
py : 0.974975
dz2 : 0.074176 d : 0.737423
dxz : 0.128794
dyz : 0.088336
dx2y2 : 0.235632
dxy : 0.210485
f0 : 0.007088 f : 0.103157
f+1 : 0.009393
f-1 : 0.005820
f+2 : 0.020562
f-2 : 0.006187
f+3 : 0.029979
f-3 : 0.024128
g0 : 0.000311 g : 0.005998
g+1 : 0.000838
g-1 : 0.000433
g+2 : 0.000781
g-2 : 0.000474
g+3 : 0.000465
g-3 : 0.000277
g+4 : 0.001079
g-4 : 0.001341
5 C s : 2.514611 s : 2.514611
pz : 0.789507 p : 2.667672
px : 0.914780
py : 0.963386
dz2 : 0.085865 d : 0.954475
dxz : 0.175678
dyz : 0.131749
dx2y2 : 0.270421
dxy : 0.290761
f0 : 0.007645 f : 0.135271
f+1 : 0.011644
f-1 : 0.007039
f+2 : 0.019637
f-2 : 0.017598
f+3 : 0.047435
f-3 : 0.024273
g0 : 0.000431 g : 0.008127
g+1 : 0.001265
g-1 : 0.000740
g+2 : 0.000882
g-2 : 0.000898
g+3 : 0.000190
g-3 : 0.000571
g+4 : 0.001770
g-4 : 0.001380
6 N s : 2.693870 s : 2.693870
pz : 1.168214 p : 3.400277
px : 1.114393
py : 1.117669
dz2 : 0.050318 d : 0.628172
dxz : 0.109017
dyz : 0.099119
dx2y2 : 0.186017
dxy : 0.183702
f0 : 0.003722 f : 0.057379
f+1 : 0.003414
f-1 : 0.004125
f+2 : 0.009948
f-2 : 0.006572
f+3 : 0.008132
f-3 : 0.021465
g0 : 0.000144 g : 0.003313
g+1 : 0.000439
g-1 : 0.000397
g+2 : 0.000381
g-2 : 0.000322
g+3 : 0.000198
g-3 : 0.000159
g+4 : 0.000799
g-4 : 0.000474
7 C s : 2.542475 s : 2.542475
pz : 0.778622 p : 2.647716
px : 0.967260
py : 0.901833
dz2 : 0.067299 d : 0.768944
dxz : 0.047830
dyz : 0.159070
dx2y2 : 0.297687
dxy : 0.197058
f0 : 0.006138 f : 0.117136
f+1 : 0.007564
f-1 : 0.009110
f+2 : 0.005867
f-2 : 0.023916
f+3 : 0.030075
f-3 : 0.034466
g0 : 0.000350 g : 0.007322
g+1 : 0.000420
g-1 : 0.001346
g+2 : 0.000829
g-2 : 0.001002
g+3 : 0.000406
g-3 : 0.000169
g+4 : 0.001303
g-4 : 0.001496
8 N s : 2.871978 s : 2.871978
pz : 1.048388 p : 3.483287
px : 1.098199
py : 1.336700
dz2 : 0.035913 d : 0.365952
dxz : 0.080436
dyz : 0.027350
dx2y2 : 0.102197
dxy : 0.120056
f0 : 0.002757 f : 0.046849
f+1 : 0.003305
f-1 : 0.002676
f+2 : 0.002102
f-2 : 0.009792
f+3 : 0.014144
f-3 : 0.012072
g0 : 0.000138 g : 0.002647
g+1 : 0.000396
g-1 : 0.000143
g+2 : 0.000165
g-2 : 0.000299
g+3 : 0.000197
g-3 : 0.000162
g+4 : 0.000578
g-4 : 0.000567
9 C s : 2.488286 s : 2.488286
pz : 0.967680 p : 2.725758
px : 0.978138
py : 0.779940
dz2 : 0.074674 d : 0.488630
dxz : 0.066803
dyz : 0.127968
dx2y2 : 0.122235
dxy : 0.096949
f0 : 0.008271 f : 0.068999
f+1 : 0.005108
f-1 : 0.010893
f+2 : 0.013059
f-2 : 0.005498
f+3 : 0.011482
f-3 : 0.014688
g0 : 0.000138 g : 0.002530
g+1 : 0.000042
g-1 : 0.000516
g+2 : 0.000262
g-2 : 0.000191
g+3 : 0.000045
g-3 : 0.000403
g+4 : 0.000387
g-4 : 0.000546
10 O s : 3.236720 s : 3.236720
pz : 1.343497 p : 4.350593
px : 1.476641
py : 1.530454
dz2 : 0.016508 d : 0.147929
dxz : 0.032069
dyz : 0.007647
dx2y2 : 0.045639
dxy : 0.046066
f0 : 0.001724 f : 0.018959
f+1 : 0.002437
f-1 : 0.000728
f+2 : 0.001691
f-2 : 0.001867
f+3 : 0.005686
f-3 : 0.004826
g0 : 0.000108 g : 0.001874
g+1 : 0.000222
g-1 : 0.000048
g+2 : 0.000137
g-2 : 0.000150
g+3 : 0.000070
g-3 : 0.000214
g+4 : 0.000509
g-4 : 0.000415
11 O s : 3.246122 s : 3.246122
pz : 1.328006 p : 4.358213
px : 1.561444
py : 1.468764
dz2 : 0.016051 d : 0.147228
dxz : 0.000666
dyz : 0.035193
dx2y2 : 0.045607
dxy : 0.049710
f0 : 0.001637 f : 0.018454
f+1 : 0.000402
f-1 : 0.002649
f+2 : 0.002803
f-2 : 0.000108
f+3 : 0.006238
f-3 : 0.004617
g0 : 0.000092 g : 0.001793
g+1 : 0.000003
g-1 : 0.000250
g+2 : 0.000204
g-2 : 0.000079
g+3 : 0.000016
g-3 : 0.000200
g+4 : 0.000393
g-4 : 0.000559
12 C s : 2.490058 s : 2.490058
pz : 0.967758 p : 2.724148
px : 0.932517
py : 0.823873
dz2 : 0.090071 d : 0.477995
dxz : 0.030247
dyz : 0.140623
dx2y2 : 0.127749
dxy : 0.089305
f0 : 0.008200 f : 0.067821
f+1 : 0.006457
f-1 : 0.009265
f+2 : 0.006652
f-2 : 0.011970
f+3 : 0.014665
f-3 : 0.010613
g0 : 0.000149 g : 0.002500
g+1 : 0.000136
g-1 : 0.000374
g+2 : 0.000211
g-2 : 0.000271
g+3 : 0.000400
g-3 : 0.000060
g+4 : 0.000520
g-4 : 0.000378
13 H s : 0.756510 s : 0.756510
pz : 0.066929 p : 0.226832
px : 0.110628
py : 0.049275
dz2 : 0.006434 d : 0.062589
dxz : 0.021750
dyz : 0.000861
dx2y2 : 0.014542
dxy : 0.019003
f0 : 0.000184 f : 0.001635
f+1 : 0.000280
f-1 : 0.000030
f+2 : 0.000328
f-2 : 0.000047
f+3 : 0.000320
f-3 : 0.000446
14 H s : 0.782093 s : 0.782093
pz : 0.065449 p : 0.216598
px : 0.112982
py : 0.038167
dz2 : 0.005706 d : 0.060119
dxz : 0.019630
dyz : 0.000588
dx2y2 : 0.017010
dxy : 0.017185
f0 : 0.000202 f : 0.001671
f+1 : 0.000222
f-1 : 0.000028
f+2 : 0.000350
f-2 : 0.000042
f+3 : 0.000396
f-3 : 0.000431
15 H s : 0.749528 s : 0.749528
pz : 0.089913 p : 0.234775
px : 0.093752
py : 0.051111
dz2 : 0.018919 d : 0.063211
dxz : 0.014369
dyz : 0.008740
dx2y2 : 0.011253
dxy : 0.009930
f0 : 0.000286 f : 0.001642
f+1 : 0.000410
f-1 : 0.000077
f+2 : 0.000289
f-2 : 0.000299
f+3 : 0.000180
f-3 : 0.000101
16 H s : 0.748634 s : 0.748634
pz : 0.069242 p : 0.239413
px : 0.114221
py : 0.055950
dz2 : 0.007507 d : 0.063355
dxz : 0.019290
dyz : 0.003461
dx2y2 : 0.017096
dxy : 0.016001
f0 : 0.000164 f : 0.001648
f+1 : 0.000289
f-1 : 0.000059
f+2 : 0.000233
f-2 : 0.000185
f+3 : 0.000412
f-3 : 0.000305
17 H s : 0.756681 s : 0.756681
pz : 0.104812 p : 0.224552
px : 0.067511
py : 0.052229
dz2 : 0.019657 d : 0.061744
dxz : 0.018392
dyz : 0.014217
dx2y2 : 0.005682
dxy : 0.003796
f0 : 0.000425 f : 0.001602
f+1 : 0.000339
f-1 : 0.000320
f+2 : 0.000267
f-2 : 0.000193
f+3 : 0.000032
f-3 : 0.000025
18 H s : 0.745985 s : 0.745985
pz : 0.087329 p : 0.231755
px : 0.072380
py : 0.072047
dz2 : 0.018171 d : 0.062888
dxz : 0.008865
dyz : 0.013289
dx2y2 : 0.011821
dxy : 0.010742
f0 : 0.000265 f : 0.001637
f+1 : 0.000117
f-1 : 0.000348
f+2 : 0.000293
f-2 : 0.000284
f+3 : 0.000119
f-3 : 0.000209
19 H s : 0.752703 s : 0.752703
pz : 0.109180 p : 0.224908
px : 0.059607
py : 0.056121
dz2 : 0.021010 d : 0.062007
dxz : 0.017341
dyz : 0.017001
dx2y2 : 0.003454
dxy : 0.003202
f0 : 0.000519 f : 0.001610
f+1 : 0.000307
f-1 : 0.000410
f+2 : 0.000182
f-2 : 0.000164
f+3 : 0.000007
f-3 : 0.000022
20 H s : 0.673328 s : 0.673328
pz : 0.102896 p : 0.332427
px : 0.137234
py : 0.092297
dz2 : 0.010157 d : 0.120943
dxz : 0.031626
dyz : 0.013303
dx2y2 : 0.034216
dxy : 0.031640
f0 : 0.000733 f : 0.005178
f+1 : 0.000497
f-1 : 0.000248
f+2 : 0.000238
f-2 : 0.001062
f+3 : 0.001335
f-3 : 0.001065
*****************************
* 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 N 7.3682 7.0000 -0.3682 3.0880 3.0880 0.0000
1 C 5.3928 6.0000 0.6072 4.0044 4.0044 0.0000
2 N 7.2929 7.0000 -0.2929 3.2814 3.2814 0.0000
3 C 5.5143 6.0000 0.4857 4.0211 4.0211 -0.0000
4 C 6.0555 6.0000 -0.0555 3.4550 3.4550 0.0000
5 C 5.6520 6.0000 0.3480 3.7597 3.7597 0.0000
6 N 7.1566 7.0000 -0.1566 3.3455 3.3455 0.0000
7 C 5.8524 6.0000 0.1476 3.9841 3.9841 -0.0000
8 N 7.4159 7.0000 -0.4159 2.9379 2.9379 0.0000
9 C 6.2235 6.0000 -0.2235 3.9660 3.9660 -0.0000
10 O 8.4736 8.0000 -0.4736 2.0667 2.0667 -0.0000
11 O 8.4797 8.0000 -0.4797 2.0629 2.0629 -0.0000
12 C 6.2145 6.0000 -0.2145 3.9200 3.9200 -0.0000
13 H 0.8993 1.0000 0.1007 1.0058 1.0058 -0.0000
14 H 0.8739 1.0000 0.1261 1.0249 1.0249 -0.0000
15 H 0.8712 1.0000 0.1288 1.0070 1.0070 0.0000
16 H 0.8884 1.0000 0.1116 1.0137 1.0137 0.0000
17 H 0.8748 1.0000 0.1252 0.9953 0.9953 -0.0000
18 H 0.8602 1.0000 0.1398 0.9938 0.9938 -0.0000
19 H 0.8586 1.0000 0.1414 0.9839 0.9839 -0.0000
20 H 0.7818 1.0000 0.2182 1.0373 1.0373 0.0000
Mayer bond orders larger than 0.100000
B( 0-N , 1-C ) : 1.0398 B( 0-N , 3-C ) : 1.0188 B( 0-N , 20-H ) : 0.9578
B( 1-C , 2-N ) : 1.0762 B( 1-C , 10-O ) : 1.8759 B( 2-N , 5-C ) : 1.0466
B( 2-N , 9-C ) : 1.0314 B( 3-C , 4-C ) : 1.1236 B( 3-C , 11-O ) : 1.8673
B( 4-C , 5-C ) : 1.2940 B( 4-C , 6-N ) : 0.9957 B( 5-C , 8-N ) : 1.3568
B( 6-N , 7-C ) : 1.3051 B( 6-N , 12-C ) : 0.9959 B( 7-C , 8-N ) : 1.4703
B( 7-C , 14-H ) : 0.9991 B( 9-C , 15-H ) : 0.9624 B( 9-C , 16-H ) : 0.9743
B( 9-C , 17-H ) : 0.9561 B( 12-C , 13-H ) : 0.9772 B( 12-C , 18-H ) : 0.9529
B( 12-C , 19-H ) : 0.9556
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 19 min 59 sec
Total time .... 1199.897 sec
Sum of individual times .... 1154.128 sec ( 96.2%)
SCF preparation .... 0.395 sec ( 0.0%)
Fock matrix formation .... 1132.007 sec ( 94.3%)
Startup .... 0.152 sec ( 0.0% of F)
Split-RI-J .... 771.736 sec ( 68.2% of F)
XC integration .... 402.073 sec ( 35.5% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 28.940 sec ( 7.2% of XC)
Density eval. .... 167.486 sec ( 41.7% of XC)
XC-Functional eval. .... 2.772 sec ( 0.7% of XC)
XC-Potential eval. .... 200.601 sec ( 49.9% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 1.130 sec ( 0.1%)
Total Energy calculation .... 0.598 sec ( 0.0%)
Population analysis .... 0.579 sec ( 0.0%)
Orbital Transformation .... 1.941 sec ( 0.2%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 8.922 sec ( 0.7%)
SOSCF solution .... 8.556 sec ( 0.7%)
Finished LeanSCF after 1200.0 sec
Maximum memory used throughout the entire LEANSCF-calculation: 495.0 MB
------------------------------------------------------------------------------
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 ... ( -0.4321, -0.2409, 0.0471)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000)
Calculating integrals ... Electric Dipole (Length) done ( 0.2 sec)
Calculating integrals ... GIAO Right Hand Sides
-> RI used in SCF. Same chosen for GIAO calculation.
One-electron GIAO integrals (SHARK) ... done ( 0.9 sec)
Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done (468.2 sec)
DFT XC-terms ... done (511.4 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 ( 0.6 sec)
Recalculating density on grid ... done ( 11.8 sec)
Calculating the xc-kernel ... done ( 0.3 sec)
Building VXC[dS/dB_ij] ... done (109.7 sec)
Transforming to MO basis ... done
Summing VXC[dS/dB_ij] into RHS contribs.... done
GIAO Right hand sides done (1103.9 sec)
Property integrals calculated in 1104.2 sec
Maximum memory used throughout the entire PROPINT-calculation: 638.5 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -641.459263898482
------------------------- --------------------
------------------------------------------------------------------------------
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 ... -0.432148 -0.240939 0.047097
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
***************************
* 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 = 1.7061e-01 ( 25.7 sec 0/ 3 done)
ITERATION 1: ||err||_max = 2.3609e-03 ( 23.5 sec 0/ 3 done)
ITERATION 2: ||err||_max = 2.9330e-05 ( 24.6 sec 3/ 3 done)
CP-SCF equations solved in 73.8 sec
Response densities calculated in 0.3 sec
Maximum memory used throughout the entire SCFRESP-calculation: 334.9 MB
------------------------------------------------------------------------------
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 ... -0.432148 -0.240939 0.047097
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 : -641.4592638984820496 Eh
Basis : AO
X Y Z
Electronic contribution: 4.384907111 1.477656333 -0.574651226
Nuclear contribution : -6.097000010 -1.461061304 0.784850353
-----------------------------------------
Total Dipole Moment : -1.712092899 0.016595029 0.210199127
-----------------------------------------
Magnitude (a.u.) : 1.725027873
Magnitude (Debye) : 4.384672397
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.044628 0.025375 0.016279
Rotational constants in MHz : 1337.910847 760.709846 488.035252
Dipole components along the rotational axes:
x,y,z [a.u.] : 1.441022 -0.948150 0.013690
x,y,z [Debye]: 3.662787 -2.410006 0.034798
Dipole moment calculation done in 0.3 sec
GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 48.4 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 0N :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
330.659 -3.092 -2.808
-4.792 335.799 2.218
-4.593 1.744 303.996
Paramagnetic contribution to the shielding tensor (ppm):
-275.951 -40.616 7.069
-50.214 -269.402 2.020
5.249 0.826 -200.039
Total shielding tensor (ppm):
54.708 -43.707 4.262
-55.006 66.397 4.238
0.656 2.570 103.958
Diagonalized sT*s matrix:
sDSO 329.277 303.487 337.691 iso= 323.485
sPSO -318.368 -199.489 -227.535 iso= -248.464
--------------- --------------- ---------------
Total 10.909 103.998 110.156 iso= 75.021
Orientation:
X 0.7153859 0.1246304 0.6875247
Y 0.6981627 -0.0878728 -0.7105260
Z -0.0281384 0.9883044 -0.1498753
--------------
Nucleus 1C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
264.525 -2.893 -3.864
-1.606 257.242 2.406
-7.236 2.342 218.704
Paramagnetic contribution to the shielding tensor (ppm):
-213.261 -40.560 3.442
-34.224 -296.067 -2.318
6.382 -0.939 -152.125
Total shielding tensor (ppm):
51.265 -43.453 -0.422
-35.830 -38.825 0.088
-0.854 1.404 66.578
Diagonalized sT*s matrix:
sDSO 257.697 227.958 254.817 iso= 246.824
sPSO -302.664 -164.578 -194.211 iso= -220.484
--------------- --------------- ---------------
Total -44.967 63.379 60.606 iso= 26.339
Orientation:
X 0.5926179 -0.4700051 -0.6541401
Y 0.8051413 0.3219694 0.4980795
Z -0.0234868 -0.8218460 0.5692254
--------------
Nucleus 2N :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
336.880 -0.650 -4.681
-2.764 332.131 2.427
-4.208 -1.920 293.909
Paramagnetic contribution to the shielding tensor (ppm):
-222.893 38.750 9.989
31.473 -279.431 -10.030
10.430 -9.393 -137.477
Total shielding tensor (ppm):
113.987 38.101 5.307
28.709 52.700 -7.604
6.222 -11.314 156.431
Diagonalized sT*s matrix:
sDSO 334.349 334.923 293.647 iso= 320.973
sPSO -297.261 -206.399 -136.141 iso= -213.267
--------------- --------------- ---------------
Total 37.088 128.524 157.506 iso= 107.706
Orientation:
X -0.4276240 0.8998911 0.0856367
Y 0.8982536 0.4336399 -0.0713932
Z 0.1013815 -0.0463940 0.9937653
--------------
Nucleus 3C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
255.481 1.696 -3.605
-0.274 265.110 1.869
-4.497 0.420 222.633
Paramagnetic contribution to the shielding tensor (ppm):
-316.621 10.292 20.940
15.337 -213.150 -4.440
22.513 -0.807 -143.727
Total shielding tensor (ppm):
-61.140 11.988 17.335
15.063 51.960 -2.571
18.015 -0.387 78.905
Diagonalized sT*s matrix:
sDSO 265.036 255.994 222.193 iso= 247.741
sPSO -213.863 -318.509 -141.125 iso= -224.499
--------------- --------------- ---------------
Total 51.173 -62.514 81.068 iso= 23.242
Orientation:
X 0.0274310 0.9897914 0.1398592
Y -0.9995792 0.0258399 0.0131799
Z 0.0094314 -0.1401619 0.9900837
--------------
Nucleus 4C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
270.607 1.658 -2.722
3.988 263.496 0.700
-4.191 -0.328 244.255
Paramagnetic contribution to the shielding tensor (ppm):
-241.055 -5.471 13.498
-2.693 -223.429 -4.484
12.868 -2.432 -117.092
Total shielding tensor (ppm):
29.552 -3.814 10.777
1.295 40.066 -3.784
8.678 -2.761 127.162
Diagonalized sT*s matrix:
sDSO 271.244 263.273 243.840 iso= 259.452
sPSO -242.707 -223.276 -115.594 iso= -193.859
--------------- --------------- ---------------
Total 28.537 39.997 128.246 iso= 65.593
Orientation:
X -0.9950076 -0.0405792 0.0911763
Y -0.0441080 0.9983404 -0.0370262
Z 0.0895225 0.0408629 0.9951462
--------------
Nucleus 5C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
266.893 -0.592 -4.102
-3.554 257.947 1.719
-1.206 -0.370 236.533
Paramagnetic contribution to the shielding tensor (ppm):
-294.555 25.323 19.132
-0.278 -253.007 -5.719
16.095 -2.717 -142.371
Total shielding tensor (ppm):
-27.662 24.731 15.030
-3.832 4.941 -4.000
14.890 -3.086 94.162
Diagonalized sT*s matrix:
sDSO 259.703 265.332 236.338 iso= 253.791
sPSO -258.654 -290.928 -140.351 iso= -229.978
--------------- --------------- ---------------
Total 1.049 -25.595 95.987 iso= 23.813
Orientation:
X -0.6458737 0.7537725 0.1211372
Y -0.7596362 -0.6503390 -0.0034780
Z 0.0761587 -0.0942665 0.9926297
--------------
Nucleus 6N :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
329.426 -1.854 -2.657
3.746 335.703 1.598
-5.119 5.822 308.551
Paramagnetic contribution to the shielding tensor (ppm):
-295.606 57.210 20.671
62.597 -309.898 -17.308
18.592 -17.545 -152.408
Total shielding tensor (ppm):
33.820 55.356 18.014
66.343 25.806 -15.710
13.473 -11.723 156.142
Diagonalized sT*s matrix:
sDSO 333.149 332.743 307.788 iso= 324.560
sPSO -365.378 -243.129 -149.405 iso= -252.637
--------------- --------------- ---------------
Total -32.230 89.614 158.383 iso= 71.923
Orientation:
X -0.6106361 0.7880916 0.0776867
Y 0.7874868 0.6146510 -0.0454831
Z 0.0835951 -0.0334036 0.9959398
--------------
Nucleus 7C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
261.887 -0.536 -2.019
2.130 270.164 0.394
-0.407 0.694 248.079
Paramagnetic contribution to the shielding tensor (ppm):
-278.879 -30.228 11.913
-18.257 -231.795 -2.355
12.773 -3.185 -158.463
Total shielding tensor (ppm):
-16.992 -30.764 9.894
-16.127 38.369 -1.961
12.365 -2.491 89.616
Diagonalized sT*s matrix:
sDSO 262.017 270.010 248.103 iso= 260.043
sPSO -281.309 -230.932 -156.896 iso= -223.046
--------------- --------------- ---------------
Total -19.291 39.078 91.206 iso= 36.997
Orientation:
X -0.9917419 -0.0138132 0.1275040
Y -0.0271656 0.9942495 -0.1035854
Z 0.1253399 0.1061937 0.9864141
--------------
Nucleus 8N :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
349.207 -3.408 -2.003
-12.384 324.606 0.549
-3.032 -0.535 339.613
Paramagnetic contribution to the shielding tensor (ppm):
-530.118 11.749 44.072
30.373 -375.571 -16.225
54.517 -17.022 -127.244
Total shielding tensor (ppm):
-180.911 8.341 42.070
17.989 -50.964 -15.676
51.485 -17.557 212.368
Diagonalized sT*s matrix:
sDSO 323.351 350.860 339.215 iso= 337.809
sPSO -373.548 -530.297 -129.088 iso= -344.311
--------------- --------------- ---------------
Total -50.197 -179.436 210.126 iso= -6.502
Orientation:
X 0.0950957 -0.9620263 0.2558557
Y 0.9941604 0.0786102 -0.0739297
Z 0.0510094 0.2613920 0.9638840
--------------
Nucleus 9C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
242.030 2.824 0.594
-2.515 261.161 1.270
-1.364 3.237 231.335
Paramagnetic contribution to the shielding tensor (ppm):
-116.341 -5.791 1.438
-0.794 -86.281 0.718
4.052 -1.607 -85.582
Total shielding tensor (ppm):
125.689 -2.967 2.032
-3.308 174.880 1.988
2.687 1.630 145.753
Diagonalized sT*s matrix:
sDSO 242.038 231.256 261.233 iso= 244.842
sPSO -116.845 -85.299 -86.060 iso= -96.068
--------------- --------------- ---------------
Total 125.192 145.957 175.173 iso= 148.774
Orientation:
X 0.9903841 0.1241653 -0.0610104
Y 0.0675469 -0.0491298 0.9965057
Z -0.1207340 0.9910445 0.0570443
--------------
Nucleus 10O :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
420.082 -10.105 -3.654
-10.387 400.478 2.507
-5.990 4.607 378.112
Paramagnetic contribution to the shielding tensor (ppm):
-579.663 28.132 55.185
71.734 -515.518 -24.217
26.477 -15.379 -89.338
Total shielding tensor (ppm):
-159.581 18.026 51.531
61.347 -115.039 -21.710
20.487 -10.772 288.774
Diagonalized sT*s matrix:
sDSO 396.204 423.420 379.047 iso= 399.557
sPSO -488.372 -598.601 -97.545 iso= -394.840
--------------- --------------- ---------------
Total -92.168 -175.181 281.502 iso= 4.718
Orientation:
X 0.4388464 -0.8961373 -0.0659685
Y 0.8984035 0.4389642 0.0134761
Z 0.0168814 -0.0651802 0.9977307
--------------
Nucleus 11O :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
397.047 1.825 -0.912
2.385 424.636 1.669
-2.053 1.009 384.519
Paramagnetic contribution to the shielding tensor (ppm):
-528.118 51.649 57.969
14.905 -733.425 -21.822
56.019 -24.969 -71.004
Total shielding tensor (ppm):
-131.072 53.474 57.057
17.291 -308.789 -20.153
53.965 -23.960 313.515
Diagonalized sT*s matrix:
sDSO 398.611 422.136 385.455 iso= 402.067
sPSO -528.845 -722.169 -81.534 iso= -444.182
--------------- --------------- ---------------
Total -130.234 -300.033 303.921 iso= -42.115
Orientation:
X -0.9801505 0.1781920 -0.0869053
Y -0.1659718 -0.9772677 -0.1319135
Z 0.1084357 0.1148712 -0.9874443
--------------
Nucleus 12C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
249.223 -9.029 -2.363
-7.206 251.582 2.999
-3.232 4.009 232.092
Paramagnetic contribution to the shielding tensor (ppm):
-114.916 -13.634 0.031
-13.822 -86.619 0.816
1.861 3.490 -102.269
Total shielding tensor (ppm):
134.308 -22.663 -2.331
-21.028 164.963 3.815
-1.371 7.499 129.823
Diagonalized sT*s matrix:
sDSO 242.973 231.566 258.359 iso= 244.299
sPSO -120.170 -102.325 -81.308 iso= -101.268
--------------- --------------- ---------------
Total 122.803 129.240 177.051 iso= 143.031
Orientation:
X 0.8705810 -0.1917778 -0.4531115
Y 0.4672464 0.0336760 0.8834856
Z -0.1541740 -0.9808604 0.1189252
--------------
Nucleus 13H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
40.124 -5.182 0.733
-2.220 22.885 0.295
1.942 -0.333 16.714
Paramagnetic contribution to the shielding tensor (ppm):
-8.200 4.049 -0.192
-0.835 5.068 0.048
-1.051 0.641 6.400
Total shielding tensor (ppm):
31.924 -1.133 0.541
-3.055 27.953 0.343
0.891 0.308 23.114
Diagonalized sT*s matrix:
sDSO 16.681 22.703 40.339 iso= 26.574
sPSO 6.321 4.434 -7.487 iso= 1.089
--------------- --------------- ---------------
Total 23.002 27.137 32.851 iso= 27.664
Orientation:
X -0.0995859 0.3646547 -0.9258021
Y -0.1103954 0.9206341 0.3744941
Z 0.9888860 0.1394986 -0.0514260
--------------
Nucleus 14H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
43.778 2.341 -3.148
4.611 26.250 -1.047
-2.506 -0.387 19.805
Paramagnetic contribution to the shielding tensor (ppm):
-18.411 -1.047 2.690
-4.323 0.125 1.346
2.203 0.663 0.499
Total shielding tensor (ppm):
25.367 1.294 -0.458
0.288 26.374 0.300
-0.303 0.276 20.305
Diagonalized sT*s matrix:
sDSO 19.568 37.296 32.969 iso= 29.944
sPSO 0.688 -12.315 -6.160 iso= -5.929
--------------- --------------- ---------------
Total 20.256 24.981 26.809 iso= 24.015
Orientation:
X 0.0852017 -0.8784569 -0.4701639
Y -0.0567377 0.4668365 -0.8825217
Z 0.9947470 0.1018683 -0.0100664
--------------
Nucleus 15H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
27.663 -5.620 -6.291
-3.455 29.616 5.133
-7.153 6.191 26.004
Paramagnetic contribution to the shielding tensor (ppm):
-0.724 4.962 3.642
1.408 -0.571 -2.283
3.216 -2.989 0.496
Total shielding tensor (ppm):
26.939 -0.659 -2.649
-2.047 29.044 2.850
-3.937 3.202 26.500
Diagonalized sT*s matrix:
sDSO 19.849 24.486 38.947 iso= 27.761
sPSO 3.216 2.233 -6.248 iso= -0.266
--------------- --------------- ---------------
Total 23.065 26.719 32.700 iso= 27.494
Orientation:
X -0.5616773 0.6602406 -0.4985991
Y 0.2571018 0.7120917 0.6533177
Z -0.7863951 -0.2387630 0.5697148
--------------
Nucleus 16H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
32.433 7.590 2.321
4.146 33.693 2.852
1.507 3.655 22.316
Paramagnetic contribution to the shielding tensor (ppm):
-3.099 -6.421 -1.466
-1.702 -3.871 -1.274
-0.034 -1.311 -0.198
Total shielding tensor (ppm):
29.334 1.169 0.854
2.444 29.823 1.578
1.473 2.344 22.117
Diagonalized sT*s matrix:
sDSO 21.460 27.234 39.748 iso= 29.481
sPSO 0.119 0.546 -7.833 iso= -2.389
--------------- --------------- ---------------
Total 21.579 27.780 31.915 iso= 27.091
Orientation:
X -0.0932688 -0.7683155 -0.6332395
Y -0.2022923 0.6373693 -0.7435309
Z 0.9748737 0.0587512 -0.2148710
--------------
Nucleus 17H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
21.905 -4.303 3.351
-3.134 31.123 -7.530
5.005 -10.283 28.629
Paramagnetic contribution to the shielding tensor (ppm):
3.206 2.905 -1.855
1.386 -0.589 3.336
-2.806 5.438 0.904
Total shielding tensor (ppm):
25.111 -1.398 1.496
-1.749 30.534 -4.194
2.199 -4.845 29.533
Diagonalized sT*s matrix:
sDSO 19.969 21.212 40.476 iso= 27.219
sPSO 4.470 4.371 -5.320 iso= 1.174
--------------- --------------- ---------------
Total 24.439 25.583 35.156 iso= 28.393
Orientation:
X 0.9292724 0.2816225 0.2390432
Y -0.0238421 0.6914978 -0.7219850
Z -0.3686251 0.6652214 0.6493043
--------------
Nucleus 18H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
25.775 1.944 -1.968
-2.566 35.280 -6.232
0.372 -6.872 27.614
Paramagnetic contribution to the shielding tensor (ppm):
0.776 -3.055 1.023
3.074 -4.973 2.855
-1.761 3.069 -4.423
Total shielding tensor (ppm):
26.551 -1.111 -0.944
0.508 30.307 -3.376
-1.389 -3.803 23.191
Diagonalized sT*s matrix:
sDSO 23.846 26.054 38.769 iso= 29.556
sPSO -2.429 0.770 -6.961 iso= -2.873
--------------- --------------- ---------------
Total 21.418 26.824 31.808 iso= 26.683
Orientation:
X 0.2274822 0.9726210 0.0475419
Y 0.3641616 -0.1302487 0.9221831
Z 0.9031269 -0.1924673 -0.3838205
--------------
Nucleus 19H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
22.234 -1.045 -0.532
-3.733 28.301 7.929
-5.659 9.451 33.879
Paramagnetic contribution to the shielding tensor (ppm):
3.210 -0.326 -0.426
2.866 0.223 -3.660
4.870 -4.253 -5.339
Total shielding tensor (ppm):
25.444 -1.371 -0.958
-0.866 28.524 4.269
-0.789 5.198 28.540
Diagonalized sT*s matrix:
sDSO 22.455 21.451 40.507 iso= 28.138
sPSO 1.323 3.768 -6.996 iso= -0.635
--------------- --------------- ---------------
Total 23.778 25.219 33.511 iso= 27.503
Orientation:
X 0.1201919 0.9784226 -0.1680567
Y 0.7088855 0.0339269 0.7045072
Z -0.6950074 0.2038091 0.6895118
--------------
Nucleus 20H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
40.191 6.853 -1.136
7.284 33.348 -0.235
-1.779 -0.190 25.042
Paramagnetic contribution to the shielding tensor (ppm):
-13.692 -5.802 0.494
-7.080 -8.098 0.401
1.079 0.093 -4.439
Total shielding tensor (ppm):
26.499 1.051 -0.641
0.204 25.249 0.165
-0.701 -0.097 20.603
Diagonalized sT*s matrix:
sDSO 24.885 29.444 44.252 iso= 32.860
sPSO -4.359 -4.437 -17.433 iso= -8.743
--------------- --------------- ---------------
Total 20.525 25.007 26.819 iso= 24.117
Orientation:
X 0.1136630 -0.3704221 -0.9218829
Y -0.0241547 0.9265917 -0.3752923
Z 0.9932257 0.0649247 0.0963717
--------------------------------
CHEMICAL SHIELDING SUMMARY (ppm)
--------------------------------
Nucleus Element Isotropic Anisotropy
------- ------- ------------ ------------
0 N 75.021 52.702
1 C 26.339 51.400
2 N 107.706 74.700
3 C 23.242 86.738
4 C 65.593 93.979
5 C 23.813 108.260
6 N 71.923 129.691
7 C 36.997 81.313
8 N -6.502 324.943
9 C 148.774 39.598
10 O 4.718 415.176
11 O -42.115 519.054
12 C 143.031 51.029
13 H 27.664 7.782
14 H 24.015 4.190
15 H 27.494 7.808
16 H 27.091 7.236
17 H 28.393 10.145
18 H 26.683 7.687
19 H 27.503 9.012
20 H 24.117 4.052
NMR shielding tensor and spin rotation calculation done in 48.4 sec
Maximum memory used throughout the entire PROP-calculation: 288.7 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
It goes without saying that in many instances, there are alternative algorithms to achieve similar
results as the ones you have gotten from ORCA. It is, of course, also the case that in some instances
ORCA just re-implements algorithms worked out by others. We are fully aware of that and we are also
fully appreciative of our colleagues work. Hence this citation list should not be read as indicating
that the listed papers, which are focused on our own work, are the only ones worth citing. It simply
meant to make it easier for users to cite ORCA specific papers. It is not a substitute for doing your
own literature research and citing the relevant literature in a scientifically appropriate manner.
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.70019
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 ... 2460.293 sec (= 41.005 min)
Startup calculation ... 15.518 sec (= 0.259 min) 0.6 %
SCF iterations ... 1211.290 sec (= 20.188 min) 49.2 %
Property integrals ... 1105.785 sec (= 18.430 min) 44.9 %
SCF Response ... 78.337 sec (= 1.306 min) 3.2 %
Property calculations ... 49.362 sec (= 0.823 min) 2.0 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 41 minutes 0 seconds 955 msec
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