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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 6.1.1 - 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: Fri Apr 17 12:14:26 2026
* Host name: kseng-Akoya-P5320-E-MD8875-2431
* Process ID: 43693
* Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/caffeine
***********************************
***************************************
The coordinates will be read from file: orca_opt.xyz
***************************************
================================================================================
----- Orbital basis set information -----
Your calculation utilizes the basis: pcJ-3
F. Jensen, Theor. Chem. Acc. 126, 371 (2010).
----- AuxJ basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxC basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxJK basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxX basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
================================================================================
INPUT FILE
================================================================================
NAME = orca_sscc.inp
| 1> ! PBE pcJ-3 autoaux tightscf
| 2>
| 3> *xyzfile 0 1 orca_opt.xyz
| 4>
| 5> %eprnmr
| 6> Nuclei = all H {ssall}
| 7> end
| 8>
| 9> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
N 1.533694 0.655116 -0.071051
C 1.702756 -0.746988 -0.139393
N 0.541795 -1.526845 -0.076998
C 0.308774 1.373874 0.053624
C -0.806898 0.468047 0.122423
C -0.687636 -0.920489 0.051777
N -2.169234 0.706600 0.236542
C -2.764138 -0.523119 0.231776
N -1.900053 -1.534472 0.118778
C 0.679145 -2.974993 -0.150886
O 2.812335 -1.256406 -0.249935
O 0.262550 2.605642 0.090683
C -2.803085 2.005517 0.385561
C 2.768824 1.429726 -0.145431
H -3.854121 -0.631890 0.312058
H 1.177107 -3.267028 -1.096154
H -0.334166 -3.411021 -0.100588
H 1.298785 -3.348278 0.688178
H -2.366726 2.719109 -0.336982
H -2.636424 2.410856 1.403853
H -3.889012 1.898589 0.206516
H 3.294851 1.228389 -1.099099
H 3.450034 1.147481 0.680650
H 2.489441 2.495283 -0.074600
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.898262 1.237990 -0.134267
1 C 6.0000 0 12.011 3.217743 -1.411603 -0.263415
2 N 7.0000 0 14.007 1.023844 -2.885319 -0.145505
3 C 6.0000 0 12.011 0.583498 2.596246 0.101335
4 C 6.0000 0 12.011 -1.524816 0.884481 0.231346
5 C 6.0000 0 12.011 -1.299444 -1.739472 0.097844
6 N 7.0000 0 14.007 -4.099258 1.335280 0.447000
7 C 6.0000 0 12.011 -5.223464 -0.988552 0.437993
8 N 7.0000 0 14.007 -3.590580 -2.899732 0.224458
9 C 6.0000 0 12.011 1.283398 -5.621922 -0.285133
10 O 8.0000 0 15.999 5.314543 -2.374263 -0.472309
11 O 8.0000 0 15.999 0.496148 4.923950 0.171366
12 C 6.0000 0 12.011 -5.297063 3.789878 0.728605
13 C 6.0000 0 12.011 5.232319 2.701791 -0.274825
14 H 1.0000 0 1.008 -7.283233 -1.194099 0.589704
15 H 1.0000 0 1.008 2.224410 -6.173788 -2.071431
16 H 1.0000 0 1.008 -0.631482 -6.445896 -0.190084
17 H 1.0000 0 1.008 2.454348 -6.327328 1.300468
18 H 1.0000 0 1.008 -4.472464 5.138371 -0.636804
19 H 1.0000 0 1.008 -4.982119 4.555858 2.652898
20 H 1.0000 0 1.008 -7.349168 3.587813 0.390259
21 H 1.0000 0 1.008 6.226366 2.321319 -2.076996
22 H 1.0000 0 1.008 6.519619 2.168425 1.286242
23 H 1.0000 0 1.008 4.704362 4.715401 -0.140974
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.413912379048 0.00000000 0.00000000
N 2 1 0 1.399964470976 116.81371214 0.00000000
C 1 2 3 1.425687877689 127.36546640 359.92816466
C 4 1 2 1.438742460593 110.67221069 0.69907277
C 3 2 1 1.376862804757 119.95559209 359.67912336
N 5 4 1 1.387764409713 131.06744336 180.46126755
C 7 5 4 1.366068191172 105.81188629 178.92555772
N 8 7 5 1.335007987181 113.60170094 359.74746398
C 3 2 1 1.456522258308 118.25458485 179.72051503
O 2 1 3 1.225924871160 121.64457026 179.89867425
O 4 1 2 1.233191969436 122.57470412 180.81969052
C 7 5 4 1.452982837287 126.18199001 356.62283616
C 1 2 3 1.459828467115 114.99612472 180.25215569
H 8 7 5 1.098334771485 121.40391183 179.92437681
H 10 3 2 1.107601998234 110.35514755 301.26857126
H 10 3 2 1.104286868666 107.68227760 180.79839959
H 10 3 2 1.107846477144 110.44644518 60.39445675
H 13 7 5 1.105301364422 109.74805706 45.78078951
H 13 7 5 1.108600104233 110.82322118 286.87970864
H 13 7 5 1.105770391419 108.98737017 166.46940756
H 14 1 2 1.107575571472 110.44129477 59.87410357
H 14 1 2 1.107302633739 110.31880163 300.94056482
H 14 1 2 1.103849451465 107.14549123 180.33296877
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.671907173761 0.00000000 0.00000000
N 2 1 0 2.645549447365 116.81371214 0.00000000
C 1 2 3 2.694159641283 127.36546640 359.92816466
C 4 1 2 2.718829227765 110.67221069 0.69907277
C 3 2 1 2.601893624973 119.95559209 359.67912336
N 5 4 1 2.622494672760 131.06744336 180.46126755
C 7 5 4 2.581494761577 105.81188629 178.92555772
N 8 7 5 2.522799482370 113.60170094 359.74746398
C 3 2 1 2.752428176164 118.25458485 179.72051503
O 2 1 3 2.316662267255 121.64457026 179.89867425
O 4 1 2 2.330395092785 122.57470412 180.81969052
C 7 5 4 2.745739639761 126.18199001 356.62283616
C 1 2 3 2.758676005350 114.99612472 180.25215569
H 8 7 5 2.075551921470 121.40391183 179.92437681
H 10 3 2 2.093064442047 110.35514755 301.26857126
H 10 3 2 2.086799755065 107.68227760 180.79839959
H 10 3 2 2.093526440232 110.44644518 60.39445675
H 13 7 5 2.088716874208 109.74805706 45.78078951
H 13 7 5 2.094950589037 110.82322118 286.87970864
H 13 7 5 2.089603206780 108.98737017 166.46940756
H 14 1 2 2.093014502704 110.44129477 59.87410357
H 14 1 2 2.092498725137 110.31880163 300.94056482
H 14 1 2 2.085973156348 107.14549123 180.33296877
---------------------
BASIS SET INFORMATION
---------------------
There are 4 groups of distinct atoms
Group 1 Type N : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1}
Group 2 Type C : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1}
Group 3 Type O : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1}
Group 4 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1}
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 13C basis set group => 2
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
Atom 21H basis set group => 4
Atom 22H basis set group => 4
Atom 23H basis set group => 4
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 4 groups of distinct atoms
Group 1 Type N : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 3 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 4 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
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 13C basis set group => 2
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
Atom 21H basis set group => 4
Atom 22H basis set group => 4
Atom 23H basis set group => 4
---------------------------------
AUXILIARY/C BASIS SET INFORMATION
---------------------------------
There are 4 groups of distinct atoms
Group 1 Type N : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 3 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 4 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
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 13C basis set group => 2
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
Atom 21H basis set group => 4
Atom 22H basis set group => 4
Atom 23H basis set group => 4
----------------------------------
AUXILIARY/JK BASIS SET INFORMATION
----------------------------------
There are 4 groups of distinct atoms
Group 1 Type N : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 3 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 4 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
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 13C basis set group => 2
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
Atom 21H basis set group => 4
Atom 22H basis set group => 4
Atom 23H basis set group => 4
---------------------------------
AUXILIARY/X BASIS SET INFORMATION
---------------------------------
There are 4 groups of distinct atoms
Group 1 Type N : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 2 Type C : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 3 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
Group 4 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
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 13C basis set group => 2
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
Atom 21H basis set group => 4
Atom 22H basis set group => 4
Atom 23H basis set group => 4
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
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- 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 ... 24
Number of basis functions ... 1620
Number of shells ... 500
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 ... 8310
# of shells in Aux-J ... 1870
Maximum angular momentum in Aux-J ... 5
Auxiliary J/K fitting basis ... AVAILABLE
# of basis functions in Aux-JK ... 8310
# of shells in Aux-JK ... 1870
Maximum angular momentum in Aux-JK ... 5
Auxiliary Correlation fitting basis ... AVAILABLE
# of basis functions in Aux-C ... 8310
# of shells in Aux-C ... 1870
Maximum angular momentum in Aux-C ... 5
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 500
=> 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 ... 125250
Shell pairs after pre-screening ... 77024
Total number of primitive shell pairs ... 238793
Primitive shell pairs kept ... 113572
la=0 lb=0: 10656 shell pairs
la=1 lb=0: 17766 shell pairs
la=1 lb=1: 7484 shell pairs
la=2 lb=0: 10917 shell pairs
la=2 lb=1: 9219 shell pairs
la=2 lb=2: 2862 shell pairs
la=3 lb=0: 5453 shell pairs
la=3 lb=1: 4665 shell pairs
la=3 lb=2: 2841 shell pairs
la=3 lb=3: 754 shell pairs
la=4 lb=0: 1648 shell pairs
la=4 lb=1: 1372 shell pairs
la=4 lb=2: 859 shell pairs
la=4 lb=3: 450 shell pairs
la=4 lb=4: 78 shell pairs
Checking whether 4 symmetric matrices of dimension 1620 fit in memory
:Max Core in MB = 4096.00
MB in use = 101.59
MB left = 3994.41
MB needed = 40.07
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 10.3 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 11.0 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 10.3 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 924.406877917253 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 7.184e-06
Time for diagonalization ... 1.187 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.522 sec
Total time needed ... 2.269 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 ... 121562
Total number of batches ... 1912
Average number of points per batch ... 63
Average number of grid points per atom ... 5065
Grids setup in 2.0 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 40.0 seconds
Maximum memory used throughout the entire STARTUP-calculation: 872.5 MB
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 8310
General Settings:
Integral files IntName .... orca_sscc
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 102
Basis Dimension Dim .... 1620
Nuclear Repulsion ENuc .... 924.4068779173 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 ( 7.8 sec)
Making the grid ... done ( 0.7 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 5.4 sec)
promolecular density results
# of electrons = 101.996147781
EX = -86.375985420
EC = -3.456199031
EX+EC = -89.832184451
Transforming the Hamiltonian ... done ( 0.4 sec)
Diagonalizing the Hamiltonian ... done ( 1.2 sec)
Back transforming the eigenvectors ... done ( 0.2 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 16.1 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
Finished Guess after 19.0 sec
Maximum memory used throughout the entire GUESS-calculation: 411.5 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 -679.5454207982243133 0.00e+00 2.91e-04 5.59e-02 3.04e-01 0.700 103.4
2 -679.7284578493024583 -1.83e-01 1.79e-04 1.86e-02 7.75e-02 0.700 95.4
***Turning on AO-DIIS***
3 -679.7767650702064657 -4.83e-02 8.59e-05 8.57e-03 3.32e-02 0.700 91.8
4 -679.8145672296800512 -3.78e-02 1.54e-04 1.84e-02 2.52e-02 0.000 89.8
5 -679.9021372792722104 -8.76e-02 4.29e-05 5.11e-03 8.86e-03 0.000 91.6
6 -679.9031731662878428 -1.04e-03 2.14e-05 2.35e-03 4.27e-03 0.000 86.3
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
7 -679.9032779815722733 -1.05e-04 1.03e-05 1.44e-03 1.70e-03 84.1
*** Restarting incremental Fock matrix formation ***
8 -679.9032962757805763 -1.83e-05 9.04e-06 8.09e-04 1.54e-04 100.0
9 -679.9032949648708382 1.31e-06 2.74e-06 2.39e-04 3.56e-04 76.0
10 -679.9032981588509301 -3.19e-06 3.45e-06 3.07e-04 2.06e-04 73.3
11 -679.9032963077031582 1.85e-06 1.06e-06 1.37e-04 2.53e-04 73.8
12 -679.9032987890764161 -2.48e-06 1.37e-06 1.17e-04 3.20e-05 70.4
13 -679.9032990680491366 -2.79e-07 5.45e-07 4.45e-05 4.78e-05 71.0
14 -679.9032985782314427 4.90e-07 6.21e-07 5.13e-05 1.90e-05 69.0
15 -679.9032983230806622 2.55e-07 3.24e-07 3.35e-05 2.85e-05 68.0
16 -679.9032990833268286 -7.60e-07 5.90e-07 4.98e-05 3.90e-06 65.9
17 -679.9032990924920341 -9.17e-09 2.06e-07 3.02e-05 9.50e-06 66.7
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 17 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -679.90329866316347 Eh -18501.10933 eV
Components:
Nuclear Repulsion : 924.40687791725281 Eh 25154.38997 eV
Electronic Energy : -1604.31017658041628 Eh -43655.49931 eV
One Electron Energy: -2759.60988028567044 Eh -75092.80249 eV
Two Electron Energy: 1155.29970370525416 Eh 31437.30318 eV
Virial components:
Potential Energy : -1356.70888541132604 Eh -36917.92564 eV
Kinetic Energy : 676.80558674816257 Eh 18416.81631 eV
Virial Ratio : 2.00457695972914
DFT components:
N(Alpha) : 51.000089953780 electrons
N(Beta) : 51.000089953780 electrons
N(Total) : 102.000179907561 electrons
E(X) : -87.781047595638 Eh
E(C) : -3.449649088043 Eh
E(XC) : -91.230696683681 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 9.1652e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.0210e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 2.0609e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 1.6984e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 9.5018e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.2994e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.729382 -509.6524
1 2.0000 -18.725993 -509.5602
2 2.0000 -14.075056 -383.0017
3 2.0000 -14.053972 -382.4280
4 2.0000 -14.046330 -382.2201
5 2.0000 -13.995650 -380.8410
6 2.0000 -10.017771 -272.5974
7 2.0000 -9.999766 -272.1075
8 2.0000 -9.967902 -271.2404
9 2.0000 -9.967414 -271.2271
10 2.0000 -9.947102 -270.6744
11 2.0000 -9.933857 -270.3140
12 2.0000 -9.926463 -270.1128
13 2.0000 -9.915155 -269.8051
14 2.0000 -0.985368 -26.8132
15 2.0000 -0.963103 -26.2074
16 2.0000 -0.951903 -25.9026
17 2.0000 -0.893317 -24.3084
18 2.0000 -0.858295 -23.3554
19 2.0000 -0.831721 -22.6323
20 2.0000 -0.725252 -19.7351
21 2.0000 -0.674590 -18.3565
22 2.0000 -0.666680 -18.1413
23 2.0000 -0.646253 -17.5854
24 2.0000 -0.599100 -16.3023
25 2.0000 -0.582873 -15.8608
26 2.0000 -0.546015 -14.8578
27 2.0000 -0.529205 -14.4004
28 2.0000 -0.485692 -13.2164
29 2.0000 -0.461901 -12.5690
30 2.0000 -0.459222 -12.4961
31 2.0000 -0.434296 -11.8178
32 2.0000 -0.432496 -11.7688
33 2.0000 -0.409734 -11.1494
34 2.0000 -0.407729 -11.0949
35 2.0000 -0.407177 -11.0798
36 2.0000 -0.388769 -10.5789
37 2.0000 -0.382323 -10.4035
38 2.0000 -0.378149 -10.2900
39 2.0000 -0.376878 -10.2554
40 2.0000 -0.356234 -9.6936
41 2.0000 -0.350333 -9.5330
42 2.0000 -0.345509 -9.4018
43 2.0000 -0.345209 -9.3936
44 2.0000 -0.292329 -7.9547
45 2.0000 -0.267194 -7.2707
46 2.0000 -0.257646 -7.0109
47 2.0000 -0.248733 -6.7684
48 2.0000 -0.238731 -6.4962
49 2.0000 -0.223476 -6.0811
50 2.0000 -0.200753 -5.4628
51 0.0000 -0.073460 -1.9990
52 0.0000 -0.026295 -0.7155
53 0.0000 -0.021534 -0.5860
54 0.0000 -0.018506 -0.5036
55 0.0000 -0.008582 -0.2335
56 0.0000 0.004430 0.1205
57 0.0000 0.014381 0.3913
58 0.0000 0.020963 0.5704
59 0.0000 0.026792 0.7291
60 0.0000 0.028825 0.7844
61 0.0000 0.036425 0.9912
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 N : -0.248564
1 C : 0.538843
2 N : -0.206157
3 C : 0.399872
4 C : 0.032646
5 C : 0.242883
6 N : -0.080272
7 C : 0.066117
8 N : -0.392208
9 C : -0.221823
10 O : -0.451753
11 O : -0.475824
12 C : -0.202389
13 C : -0.240072
14 H : 0.120054
15 H : 0.126877
16 H : 0.117227
17 H : 0.125853
18 H : 0.137627
19 H : 0.136540
20 H : 0.096240
21 H : 0.129102
22 H : 0.130244
23 H : 0.118940
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 N s : 3.494333 s : 3.494333
pz : 1.503147 p : 3.616037
px : 1.082243
py : 1.030646
dz2 : 0.010695 d : 0.129671
dxz : 0.023058
dyz : 0.016101
dx2y2 : 0.043991
dxy : 0.035827
f0 : 0.001368 f : 0.008065
f+1 : 0.000879
f-1 : 0.000881
f+2 : 0.000705
f-2 : 0.000798
f+3 : 0.002415
f-3 : 0.001019
g0 : 0.000016 g : 0.000459
g+1 : 0.000032
g-1 : 0.000031
g+2 : 0.000032
g-2 : 0.000031
g+3 : 0.000006
g-3 : 0.000068
g+4 : 0.000122
g-4 : 0.000120
1 C s : 2.955150 s : 2.955150
pz : 0.853977 p : 2.268029
px : 0.731294
py : 0.682757
dz2 : 0.009321 d : 0.216158
dxz : 0.060027
dyz : 0.038062
dx2y2 : 0.056784
dxy : 0.051964
f0 : 0.002471 f : 0.020240
f+1 : 0.001690
f-1 : 0.001335
f+2 : 0.002416
f-2 : 0.002551
f+3 : 0.006853
f-3 : 0.002924
g0 : 0.000058 g : 0.001580
g+1 : 0.000159
g-1 : 0.000101
g+2 : 0.000117
g-2 : 0.000123
g+3 : 0.000027
g-3 : 0.000201
g+4 : 0.000407
g-4 : 0.000387
2 N s : 3.481919 s : 3.481919
pz : 1.504055 p : 3.573886
px : 1.046671
py : 1.023160
dz2 : 0.010735 d : 0.141497
dxz : 0.020679
dyz : 0.023181
dx2y2 : 0.040331
dxy : 0.046571
f0 : 0.001431 f : 0.008359
f+1 : 0.000896
f-1 : 0.000911
f+2 : 0.000789
f-2 : 0.000783
f+3 : 0.002498
f-3 : 0.001052
g0 : 0.000018 g : 0.000496
g+1 : 0.000036
g-1 : 0.000036
g+2 : 0.000030
g-2 : 0.000036
g+3 : 0.000009
g-3 : 0.000073
g+4 : 0.000126
g-4 : 0.000132
3 C s : 3.026554 s : 3.026554
pz : 0.828925 p : 2.375363
px : 0.769541
py : 0.776898
dz2 : 0.008240 d : 0.179726
dxz : 0.026432
dyz : 0.056259
dx2y2 : 0.012569
dxy : 0.076225
f0 : 0.002192 f : 0.017113
f+1 : 0.001045
f-1 : 0.001546
f+2 : 0.002139
f-2 : 0.001794
f+3 : 0.005804
f-3 : 0.002592
g0 : 0.000046 g : 0.001373
g+1 : 0.000056
g-1 : 0.000162
g+2 : 0.000110
g-2 : 0.000087
g+3 : 0.000012
g-3 : 0.000188
g+4 : 0.000343
g-4 : 0.000369
4 C s : 3.176419 s : 3.176419
pz : 1.102829 p : 2.682372
px : 0.727098
py : 0.852445
dz2 : 0.008039 d : 0.093041
dxz : 0.036795
dyz : 0.021210
dx2y2 : 0.015657
dxy : 0.011340
f0 : 0.002313 f : 0.014785
f+1 : 0.001580
f-1 : 0.001014
f+2 : 0.002238
f-2 : 0.000801
f+3 : 0.003913
f-3 : 0.002928
g0 : 0.000029 g : 0.000737
g+1 : 0.000075
g-1 : 0.000040
g+2 : 0.000068
g-2 : 0.000037
g+3 : 0.000055
g-3 : 0.000072
g+4 : 0.000178
g-4 : 0.000182
5 C s : 3.096517 s : 3.096517
pz : 0.949905 p : 2.520827
px : 0.776014
py : 0.794908
dz2 : 0.005811 d : 0.121210
dxz : 0.046968
dyz : 0.029740
dx2y2 : 0.027503
dxy : 0.011188
f0 : 0.002552 f : 0.017566
f+1 : 0.001854
f-1 : 0.001095
f+2 : 0.002287
f-2 : 0.001686
f+3 : 0.005898
f-3 : 0.002195
g0 : 0.000037 g : 0.000997
g+1 : 0.000114
g-1 : 0.000063
g+2 : 0.000074
g-2 : 0.000071
g+3 : 0.000014
g-3 : 0.000139
g+4 : 0.000236
g-4 : 0.000248
6 N s : 3.405963 s : 3.405963
pz : 1.426226 p : 3.517254
px : 1.067843
py : 1.023184
dz2 : 0.010493 d : 0.147177
dxz : 0.028769
dyz : 0.024695
dx2y2 : 0.044271
dxy : 0.038948
f0 : 0.001422 f : 0.009352
f+1 : 0.000865
f-1 : 0.001031
f+2 : 0.001213
f-2 : 0.000812
f+3 : 0.001111
f-3 : 0.002899
g0 : 0.000020 g : 0.000526
g+1 : 0.000044
g-1 : 0.000047
g+2 : 0.000037
g-2 : 0.000033
g+3 : 0.000072
g-3 : 0.000013
g+4 : 0.000133
g-4 : 0.000128
7 C s : 3.074784 s : 3.074784
pz : 0.948958 p : 2.689600
px : 0.960947
py : 0.779695
dz2 : 0.005150 d : 0.153816
dxz : 0.014159
dyz : 0.040682
dx2y2 : 0.065033
dxy : 0.028792
f0 : 0.002010 f : 0.014736
f+1 : 0.001383
f-1 : 0.001208
f+2 : 0.000583
f-2 : 0.002541
f+3 : 0.003171
f-3 : 0.003841
g0 : 0.000035 g : 0.000948
g+1 : 0.000043
g-1 : 0.000101
g+2 : 0.000062
g-2 : 0.000089
g+3 : 0.000107
g-3 : 0.000028
g+4 : 0.000234
g-4 : 0.000250
8 N s : 3.706718 s : 3.706718
pz : 1.217494 p : 3.606793
px : 1.013422
py : 1.375877
dz2 : 0.007691 d : 0.072086
dxz : 0.015768
dyz : 0.013532
dx2y2 : 0.013503
dxy : 0.021592
f0 : 0.001018 f : 0.006228
f+1 : 0.000612
f-1 : 0.000478
f+2 : 0.000325
f-2 : 0.001250
f+3 : 0.001306
f-3 : 0.001239
g0 : 0.000020 g : 0.000384
g+1 : 0.000033
g-1 : 0.000042
g+2 : 0.000015
g-2 : 0.000036
g+3 : 0.000028
g-3 : 0.000041
g+4 : 0.000082
g-4 : 0.000087
9 C s : 3.307812 s : 3.307812
pz : 1.061810 p : 2.816924
px : 1.029111
py : 0.726003
dz2 : 0.011391 d : 0.089184
dxz : 0.015589
dyz : 0.029140
dx2y2 : 0.015827
dxy : 0.017237
f0 : 0.000875 f : 0.007323
f+1 : 0.000968
f-1 : 0.000869
f+2 : 0.001549
f-2 : 0.000354
f+3 : 0.001361
f-3 : 0.001347
g0 : 0.000055 g : 0.000581
g+1 : 0.000069
g-1 : 0.000065
g+2 : 0.000086
g-2 : 0.000065
g+3 : 0.000003
g-3 : 0.000055
g+4 : 0.000086
g-4 : 0.000097
10 O s : 3.894256 s : 3.894256
pz : 1.471511 p : 4.517904
px : 1.366822
py : 1.679570
dz2 : 0.003761 d : 0.036384
dxz : 0.012006
dyz : 0.002986
dx2y2 : 0.008608
dxy : 0.009022
f0 : 0.000397 f : 0.002998
f+1 : 0.000234
f-1 : 0.000092
f+2 : 0.000378
f-2 : 0.000482
f+3 : 0.000876
f-3 : 0.000540
g0 : 0.000010 g : 0.000210
g+1 : 0.000040
g-1 : 0.000009
g+2 : 0.000013
g-2 : 0.000015
g+3 : 0.000006
g-3 : 0.000036
g+4 : 0.000049
g-4 : 0.000033
11 O s : 3.890153 s : 3.890153
pz : 1.465145 p : 4.544716
px : 1.778859
py : 1.300712
dz2 : 0.004095 d : 0.037805
dxz : 0.000429
dyz : 0.013984
dx2y2 : 0.011077
dxy : 0.008221
f0 : 0.000419 f : 0.002941
f+1 : 0.000064
f-1 : 0.000234
f+2 : 0.000761
f-2 : 0.000034
f+3 : 0.000921
f-3 : 0.000508
g0 : 0.000008 g : 0.000209
g+1 : 0.000000
g-1 : 0.000050
g+2 : 0.000017
g-2 : 0.000008
g+3 : 0.000002
g-3 : 0.000039
g+4 : 0.000034
g-4 : 0.000052
12 C s : 3.283458 s : 3.283458
pz : 1.064859 p : 2.824120
px : 0.966661
py : 0.792601
dz2 : 0.014005 d : 0.087376
dxz : 0.006080
dyz : 0.032167
dx2y2 : 0.022137
dxy : 0.012987
f0 : 0.001006 f : 0.006860
f+1 : 0.000562
f-1 : 0.000977
f+2 : 0.000573
f-2 : 0.001146
f+3 : 0.001264
f-3 : 0.001333
g0 : 0.000066 g : 0.000575
g+1 : 0.000039
g-1 : 0.000099
g+2 : 0.000059
g-2 : 0.000058
g+3 : 0.000062
g-3 : 0.000006
g+4 : 0.000094
g-4 : 0.000090
13 C s : 3.306108 s : 3.306108
pz : 1.062951 p : 2.836760
px : 0.823056
py : 0.950753
dz2 : 0.010881 d : 0.089253
dxz : 0.036080
dyz : 0.008123
dx2y2 : 0.020302
dxy : 0.013868
f0 : 0.000843 f : 0.007367
f+1 : 0.001138
f-1 : 0.000684
f+2 : 0.000411
f-2 : 0.001453
f+3 : 0.001629
f-3 : 0.001210
g0 : 0.000056 g : 0.000583
g+1 : 0.000104
g-1 : 0.000030
g+2 : 0.000069
g-2 : 0.000081
g+3 : 0.000007
g-3 : 0.000051
g+4 : 0.000089
g-4 : 0.000096
14 H s : 0.836237 s : 0.836237
pz : 0.017260 p : 0.040133
px : 0.015690
py : 0.007184
dz2 : 0.000314 d : 0.003556
dxz : 0.001305
dyz : 0.000065
dx2y2 : 0.000636
dxy : 0.001236
f0 : 0.000006 f : 0.000019
f+1 : 0.000001
f-1 : 0.000001
f+2 : 0.000008
f-2 : 0.000001
f+3 : -0.000000
f-3 : 0.000003
15 H s : 0.829985 s : 0.829985
pz : 0.013903 p : 0.038827
px : 0.015287
py : 0.009637
dz2 : 0.001426 d : 0.004278
dxz : 0.000965
dyz : 0.000808
dx2y2 : 0.000668
dxy : 0.000412
f0 : 0.000013 f : 0.000033
f+1 : 0.000003
f-1 : 0.000002
f+2 : 0.000008
f-2 : 0.000003
f+3 : 0.000002
f-3 : 0.000001
16 H s : 0.837951 s : 0.837951
pz : 0.014644 p : 0.040327
px : 0.015899
py : 0.009784
dz2 : 0.000252 d : 0.004459
dxz : 0.001642
dyz : 0.000248
dx2y2 : 0.001255
dxy : 0.001063
f0 : 0.000006 f : 0.000036
f+1 : 0.000003
f-1 : 0.000002
f+2 : 0.000007
f-2 : 0.000004
f+3 : 0.000012
f-3 : 0.000002
17 H s : 0.830910 s : 0.830910
pz : 0.014351 p : 0.038921
px : 0.014970
py : 0.009600
dz2 : 0.001565 d : 0.004283
dxz : 0.000688
dyz : 0.000567
dx2y2 : 0.000932
dxy : 0.000531
f0 : 0.000011 f : 0.000033
f+1 : 0.000004
f-1 : 0.000002
f+2 : 0.000009
f-2 : 0.000003
f+3 : 0.000004
f-3 : 0.000001
18 H s : 0.820015 s : 0.820015
pz : 0.012163 p : 0.038061
px : 0.016096
py : 0.009802
dz2 : 0.001449 d : 0.004264
dxz : 0.000579
dyz : 0.000450
dx2y2 : 0.001088
dxy : 0.000697
f0 : 0.000007 f : 0.000034
f+1 : 0.000003
f-1 : 0.000007
f+2 : 0.000006
f-2 : 0.000004
f+3 : 0.000001
f-3 : 0.000007
19 H s : 0.821816 s : 0.821816
pz : 0.014755 p : 0.037424
px : 0.013939
py : 0.008730
dz2 : 0.001236 d : 0.004187
dxz : 0.001394
dyz : 0.000901
dx2y2 : 0.000349
dxy : 0.000308
f0 : 0.000012 f : 0.000033
f+1 : 0.000008
f-1 : 0.000002
f+2 : 0.000004
f-2 : 0.000005
f+3 : 0.000000
f-3 : 0.000001
20 H s : 0.860955 s : 0.860955
pz : 0.015144 p : 0.038496
px : 0.011575
py : 0.011777
dz2 : 0.000398 d : 0.004273
dxz : 0.001602
dyz : 0.000137
dx2y2 : 0.000470
dxy : 0.001668
f0 : 0.000005 f : 0.000035
f+1 : 0.000006
f-1 : 0.000001
f+2 : 0.000008
f-2 : 0.000002
f+3 : 0.000002
f-3 : 0.000012
21 H s : 0.828001 s : 0.828001
pz : 0.013703 p : 0.038574
px : 0.009343
py : 0.015528
dz2 : 0.001433 d : 0.004290
dxz : 0.000669
dyz : 0.001145
dx2y2 : 0.000503
dxy : 0.000539
f0 : 0.000013 f : 0.000034
f+1 : 0.000002
f-1 : 0.000004
f+2 : 0.000004
f-2 : 0.000007
f+3 : 0.000002
f-3 : 0.000001
22 H s : 0.827205 s : 0.827205
pz : 0.013715 p : 0.038244
px : 0.008965
py : 0.015564
dz2 : 0.001579 d : 0.004274
dxz : 0.000403
dyz : 0.000793
dx2y2 : 0.000709
dxy : 0.000791
f0 : 0.000011 f : 0.000033
f+1 : 0.000004
f-1 : 0.000002
f+2 : 0.000004
f-2 : 0.000007
f+3 : 0.000004
f-3 : 0.000002
23 H s : 0.831176 s : 0.831176
pz : 0.015060 p : 0.045209
px : 0.018657
py : 0.011491
dz2 : 0.000281 d : 0.004640
dxz : 0.000302
dyz : 0.001593
dx2y2 : 0.001004
dxy : 0.001460
f0 : 0.000006 f : 0.000036
f+1 : 0.000002
f-1 : 0.000003
f+2 : 0.000006
f-2 : 0.000005
f+3 : 0.000009
f-3 : 0.000005
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 N : 0.234826
1 C : -0.557050
2 N : 0.226045
3 C : -0.489678
4 C : -0.118370
5 C : -0.281974
6 N : 0.222225
7 C : -0.074766
8 N : 0.221557
9 C : 0.275834
10 O : 0.227958
11 O : 0.212097
12 C : 0.286065
13 C : 0.264930
14 H : -0.073084
15 H : -0.060560
16 H : -0.069467
17 H : -0.060436
18 H : -0.058601
19 H : -0.056855
20 H : -0.063589
21 H : -0.062599
22 H : -0.062980
23 H : -0.081528
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 N s : 2.756984 s : 2.756984
pz : 1.229551 p : 3.427482
px : 1.098645
py : 1.099286
dz2 : 0.047450 d : 0.533561
dxz : 0.084291
dyz : 0.073220
dx2y2 : 0.172944
dxy : 0.155656
f0 : 0.004151 f : 0.044544
f+1 : 0.002896
f-1 : 0.003153
f+2 : 0.005298
f-2 : 0.005724
f+3 : 0.017473
f-3 : 0.005849
g0 : 0.000100 g : 0.002602
g+1 : 0.000294
g-1 : 0.000301
g+2 : 0.000283
g-2 : 0.000293
g+3 : 0.000070
g-3 : 0.000263
g+4 : 0.000497
g-4 : 0.000501
1 C s : 2.570232 s : 2.570232
pz : 0.749395 p : 2.594882
px : 0.958017
py : 0.887470
dz2 : 0.096251 d : 1.191567
dxz : 0.215483
dyz : 0.154336
dx2y2 : 0.369934
dxy : 0.355563
f0 : 0.009360 f : 0.186385
f+1 : 0.013252
f-1 : 0.009675
f+2 : 0.024371
f-2 : 0.026936
f+3 : 0.068050
f-3 : 0.034741
g0 : 0.000653 g : 0.013984
g+1 : 0.002404
g-1 : 0.001304
g+2 : 0.001582
g-2 : 0.001578
g+3 : 0.000217
g-3 : 0.000944
g+4 : 0.003083
g-4 : 0.002220
2 N s : 2.734138 s : 2.734138
pz : 1.231961 p : 3.428174
px : 1.116686
py : 1.079527
dz2 : 0.044566 d : 0.560465
dxz : 0.087108
dyz : 0.088047
dx2y2 : 0.157534
dxy : 0.183211
f0 : 0.004726 f : 0.048328
f+1 : 0.003311
f-1 : 0.002898
f+2 : 0.005962
f-2 : 0.006749
f+3 : 0.018457
f-3 : 0.006224
g0 : 0.000103 g : 0.002849
g+1 : 0.000384
g-1 : 0.000322
g+2 : 0.000294
g-2 : 0.000318
g+3 : 0.000070
g-3 : 0.000318
g+4 : 0.000524
g-4 : 0.000515
3 C s : 2.587448 s : 2.587448
pz : 0.732385 p : 2.617446
px : 0.891704
py : 0.993356
dz2 : 0.084889 d : 1.115300
dxz : 0.116492
dyz : 0.227483
dx2y2 : 0.282652
dxy : 0.403784
f0 : 0.008673 f : 0.157039
f+1 : 0.006417
f-1 : 0.013418
f+2 : 0.025348
f-2 : 0.015337
f+3 : 0.059142
f-3 : 0.028704
g0 : 0.000495 g : 0.012444
g+1 : 0.000638
g-1 : 0.002532
g+2 : 0.001254
g-2 : 0.001415
g+3 : 0.000090
g-3 : 0.000947
g+4 : 0.002017
g-4 : 0.003056
4 C s : 2.562058 s : 2.562058
pz : 0.884134 p : 2.732477
px : 0.881732
py : 0.966610
dz2 : 0.069901 d : 0.719321
dxz : 0.128768
dyz : 0.089899
dx2y2 : 0.226582
dxy : 0.204172
f0 : 0.007061 f : 0.098780
f+1 : 0.008242
f-1 : 0.005008
f+2 : 0.020382
f-2 : 0.006366
f+3 : 0.029577
f-3 : 0.022144
g0 : 0.000255 g : 0.005733
g+1 : 0.000845
g-1 : 0.000435
g+2 : 0.000723
g-2 : 0.000463
g+3 : 0.000437
g-3 : 0.000250
g+4 : 0.000993
g-4 : 0.001331
5 C s : 2.557539 s : 2.557539
pz : 0.792042 p : 2.652732
px : 0.905863
py : 0.954827
dz2 : 0.080268 d : 0.933850
dxz : 0.177331
dyz : 0.130452
dx2y2 : 0.263433
dxy : 0.282366
f0 : 0.007583 f : 0.130014
f+1 : 0.010315
f-1 : 0.005944
f+2 : 0.019792
f-2 : 0.017342
f+3 : 0.048053
f-3 : 0.020984
g0 : 0.000347 g : 0.007839
g+1 : 0.001326
g-1 : 0.000734
g+2 : 0.000842
g-2 : 0.000856
g+3 : 0.000157
g-3 : 0.000519
g+4 : 0.001744
g-4 : 0.001313
6 N s : 2.731215 s : 2.731215
pz : 1.167794 p : 3.375353
px : 1.102825
py : 1.104735
dz2 : 0.046178 d : 0.612863
dxz : 0.109604
dyz : 0.099299
dx2y2 : 0.178979
dxy : 0.178802
f0 : 0.003734 f : 0.055157
f+1 : 0.002875
f-1 : 0.003551
f+2 : 0.009834
f-2 : 0.006718
f+3 : 0.006926
f-3 : 0.021520
g0 : 0.000106 g : 0.003186
g+1 : 0.000454
g-1 : 0.000398
g+2 : 0.000347
g-2 : 0.000309
g+3 : 0.000192
g-3 : 0.000145
g+4 : 0.000812
g-4 : 0.000423
7 C s : 2.589648 s : 2.589648
pz : 0.783332 p : 2.625582
px : 0.945686
py : 0.896564
dz2 : 0.063542 d : 0.741772
dxz : 0.046331
dyz : 0.158958
dx2y2 : 0.286169
dxy : 0.186772
f0 : 0.005979 f : 0.111020
f+1 : 0.006285
f-1 : 0.007933
f+2 : 0.005351
f-2 : 0.024090
f+3 : 0.026945
f-3 : 0.034436
g0 : 0.000299 g : 0.006745
g+1 : 0.000391
g-1 : 0.001346
g+2 : 0.000706
g-2 : 0.000924
g+3 : 0.000365
g-3 : 0.000147
g+4 : 0.001144
g-4 : 0.001423
8 N s : 2.913998 s : 2.913998
pz : 1.048158 p : 3.462434
px : 1.089316
py : 1.324960
dz2 : 0.033347 d : 0.355256
dxz : 0.081250
dyz : 0.026789
dx2y2 : 0.100621
dxy : 0.113249
f0 : 0.002734 f : 0.044256
f+1 : 0.002733
f-1 : 0.002226
f+2 : 0.002105
f-2 : 0.009796
f+3 : 0.013455
f-3 : 0.011207
g0 : 0.000102 g : 0.002499
g+1 : 0.000406
g-1 : 0.000136
g+2 : 0.000167
g-2 : 0.000254
g+3 : 0.000186
g-3 : 0.000148
g+4 : 0.000558
g-4 : 0.000542
9 C s : 2.535139 s : 2.535139
pz : 0.949696 p : 2.680299
px : 0.956919
py : 0.773684
dz2 : 0.070235 d : 0.447917
dxz : 0.056404
dyz : 0.116102
dx2y2 : 0.107932
dxy : 0.097245
f0 : 0.006205 f : 0.058713
f+1 : 0.005291
f-1 : 0.008362
f+2 : 0.011260
f-2 : 0.003972
f+3 : 0.010762
f-3 : 0.012860
g0 : 0.000100 g : 0.002098
g+1 : 0.000006
g-1 : 0.000443
g+2 : 0.000221
g-2 : 0.000130
g+3 : 0.000031
g-3 : 0.000323
g+4 : 0.000365
g-4 : 0.000479
10 O s : 3.267275 s : 3.267275
pz : 1.340654 p : 4.339129
px : 1.469968
py : 1.528508
dz2 : 0.015620 d : 0.146657
dxz : 0.033135
dyz : 0.007885
dx2y2 : 0.045630
dxy : 0.044388
f0 : 0.001722 f : 0.017341
f+1 : 0.001775
f-1 : 0.000659
f+2 : 0.001598
f-2 : 0.002030
f+3 : 0.005887
f-3 : 0.003670
g0 : 0.000074 g : 0.001640
g+1 : 0.000216
g-1 : 0.000049
g+2 : 0.000103
g-2 : 0.000116
g+3 : 0.000053
g-3 : 0.000211
g+4 : 0.000527
g-4 : 0.000291
11 O s : 3.276334 s : 3.276334
pz : 1.334676 p : 4.345052
px : 1.552071
py : 1.458305
dz2 : 0.015600 d : 0.148190
dxz : 0.000771
dyz : 0.036364
dx2y2 : 0.045423
dxy : 0.050032
f0 : 0.001690 f : 0.016763
f+1 : 0.000456
f-1 : 0.001870
f+2 : 0.002892
f-2 : 0.000126
f+3 : 0.006394
f-3 : 0.003335
g0 : 0.000059 g : 0.001565
g+1 : 0.000003
g-1 : 0.000249
g+2 : 0.000128
g-2 : 0.000080
g+3 : 0.000018
g-3 : 0.000197
g+4 : 0.000270
g-4 : 0.000561
12 C s : 2.537383 s : 2.537383
pz : 0.950309 p : 2.680428
px : 0.914617
py : 0.815501
dz2 : 0.076777 d : 0.436467
dxz : 0.026973
dyz : 0.131502
dx2y2 : 0.117033
dxy : 0.084183
f0 : 0.007061 f : 0.057589
f+1 : 0.004761
f-1 : 0.007335
f+2 : 0.005566
f-2 : 0.009966
f+3 : 0.012432
f-3 : 0.010468
g0 : 0.000106 g : 0.002068
g+1 : 0.000115
g-1 : 0.000307
g+2 : 0.000143
g-2 : 0.000203
g+3 : 0.000335
g-3 : 0.000049
g+4 : 0.000464
g-4 : 0.000346
13 C s : 2.534910 s : 2.534910
pz : 0.947241 p : 2.682482
px : 0.826591
py : 0.908650
dz2 : 0.072152 d : 0.456501
dxz : 0.142257
dyz : 0.028723
dx2y2 : 0.114530
dxy : 0.098840
f0 : 0.006103 f : 0.059085
f+1 : 0.007661
f-1 : 0.005854
f+2 : 0.004109
f-2 : 0.010946
f+3 : 0.012010
f-3 : 0.012404
g0 : 0.000099 g : 0.002093
g+1 : 0.000260
g-1 : 0.000175
g+2 : 0.000138
g-2 : 0.000216
g+3 : 0.000017
g-3 : 0.000328
g+4 : 0.000432
g-4 : 0.000426
14 H s : 0.802727 s : 0.802727
pz : 0.066771 p : 0.212599
px : 0.107288
py : 0.038540
dz2 : 0.004524 d : 0.056150
dxz : 0.019944
dyz : 0.000495
dx2y2 : 0.013709
dxy : 0.017478
f0 : 0.000216 f : 0.001608
f+1 : 0.000171
f-1 : 0.000031
f+2 : 0.000370
f-2 : 0.000037
f+3 : 0.000327
f-3 : 0.000456
15 H s : 0.775164 s : 0.775164
pz : 0.099734 p : 0.224742
px : 0.075664
py : 0.049344
dz2 : 0.019832 d : 0.059051
dxz : 0.014974
dyz : 0.012701
dx2y2 : 0.006724
dxy : 0.004820
f0 : 0.000504 f : 0.001603
f+1 : 0.000267
f-1 : 0.000228
f+2 : 0.000296
f-2 : 0.000219
f+3 : 0.000062
f-3 : 0.000027
16 H s : 0.767555 s : 0.767555
pz : 0.067036 p : 0.240152
px : 0.115206
py : 0.057910
dz2 : 0.004460 d : 0.060131
dxz : 0.020463
dyz : 0.002834
dx2y2 : 0.016524
dxy : 0.015850
f0 : 0.000231 f : 0.001629
f+1 : 0.000157
f-1 : 0.000065
f+2 : 0.000237
f-2 : 0.000175
f+3 : 0.000479
f-3 : 0.000284
17 H s : 0.775481 s : 0.775481
pz : 0.092199 p : 0.224371
px : 0.080783
py : 0.051389
dz2 : 0.019584 d : 0.058984
dxz : 0.012162
dyz : 0.010248
dx2y2 : 0.009842
dxy : 0.007147
f0 : 0.000398 f : 0.001601
f+1 : 0.000252
f-1 : 0.000170
f+2 : 0.000323
f-2 : 0.000260
f+3 : 0.000131
f-3 : 0.000067
18 H s : 0.767524 s : 0.767524
pz : 0.086186 p : 0.229846
px : 0.073528
py : 0.070133
dz2 : 0.018366 d : 0.059614
dxz : 0.008331
dyz : 0.011186
dx2y2 : 0.011768
dxy : 0.009962
f0 : 0.000265 f : 0.001616
f+1 : 0.000124
f-1 : 0.000347
f+2 : 0.000298
f-2 : 0.000253
f+3 : 0.000114
f-3 : 0.000215
19 H s : 0.774315 s : 0.774315
pz : 0.105116 p : 0.222224
px : 0.060239
py : 0.056870
dz2 : 0.018766 d : 0.058725
dxz : 0.017217
dyz : 0.015820
dx2y2 : 0.003553
dxy : 0.003368
f0 : 0.000507 f : 0.001591
f+1 : 0.000318
f-1 : 0.000361
f+2 : 0.000188
f-2 : 0.000185
f+3 : 0.000010
f-3 : 0.000022
20 H s : 0.778314 s : 0.778314
pz : 0.068140 p : 0.224349
px : 0.105953
py : 0.050256
dz2 : 0.005724 d : 0.059309
dxz : 0.021529
dyz : 0.000956
dx2y2 : 0.011961
dxy : 0.019140
f0 : 0.000190 f : 0.001617
f+1 : 0.000264
f-1 : 0.000030
f+2 : 0.000345
f-2 : 0.000051
f+3 : 0.000269
f-3 : 0.000469
21 H s : 0.775846 s : 0.775846
pz : 0.100170 p : 0.225809
px : 0.062390
py : 0.063249
dz2 : 0.019754 d : 0.059335
dxz : 0.014110
dyz : 0.014288
dx2y2 : 0.005254
dxy : 0.005929
f0 : 0.000507 f : 0.001609
f+1 : 0.000315
f-1 : 0.000198
f+2 : 0.000235
f-2 : 0.000272
f+3 : 0.000048
f-3 : 0.000034
22 H s : 0.775742 s : 0.775742
pz : 0.091449 p : 0.226220
px : 0.069724
py : 0.065047
dz2 : 0.019598 d : 0.059406
dxz : 0.011878
dyz : 0.010172
dx2y2 : 0.008416
dxy : 0.009342
f0 : 0.000385 f : 0.001612
f+1 : 0.000334
f-1 : 0.000091
f+2 : 0.000289
f-2 : 0.000298
f+3 : 0.000125
f-3 : 0.000088
23 H s : 0.762455 s : 0.762455
pz : 0.067682 p : 0.255932
px : 0.081833
py : 0.106417
dz2 : 0.004723 d : 0.061505
dxz : 0.002430
dyz : 0.020614
dx2y2 : 0.015620
dxy : 0.018119
f0 : 0.000227 f : 0.001636
f+1 : 0.000041
f-1 : 0.000194
f+2 : 0.000268
f-2 : 0.000140
f+3 : 0.000410
f-3 : 0.000356
*****************************
* 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 7.2486 7.0000 -0.2486 3.2771 3.2771 -0.0000
1 C 5.4612 6.0000 0.5388 3.9847 3.9847 -0.0000
2 N 7.2062 7.0000 -0.2062 3.2540 3.2540 -0.0000
3 C 5.6001 6.0000 0.3999 4.0759 4.0759 -0.0000
4 C 5.9674 6.0000 0.0326 3.7062 3.7062 -0.0000
5 C 5.7571 6.0000 0.2429 3.9146 3.9146 0.0000
6 N 7.0803 7.0000 -0.0803 3.4014 3.4014 0.0000
7 C 5.9339 6.0000 0.0661 4.0709 4.0709 0.0000
8 N 7.3922 7.0000 -0.3922 3.0071 3.0071 0.0000
9 C 6.2218 6.0000 -0.2218 3.8843 3.8843 -0.0000
10 O 8.4518 8.0000 -0.4518 2.0291 2.0291 -0.0000
11 O 8.4758 8.0000 -0.4758 2.0363 2.0363 -0.0000
12 C 6.2024 6.0000 -0.2024 3.8780 3.8780 -0.0000
13 C 6.2401 6.0000 -0.2401 3.8846 3.8846 0.0000
14 H 0.8799 1.0000 0.1201 1.0285 1.0285 0.0000
15 H 0.8731 1.0000 0.1269 1.0016 1.0016 -0.0000
16 H 0.8828 1.0000 0.1172 1.0149 1.0149 0.0000
17 H 0.8741 1.0000 0.1259 1.0018 1.0018 0.0000
18 H 0.8624 1.0000 0.1376 0.9985 0.9985 -0.0000
19 H 0.8635 1.0000 0.1365 0.9916 0.9916 -0.0000
20 H 0.9038 1.0000 0.0962 1.0122 1.0122 -0.0000
21 H 0.8709 1.0000 0.1291 0.9985 0.9985 0.0000
22 H 0.8698 1.0000 0.1302 0.9973 0.9973 -0.0000
23 H 0.8811 1.0000 0.1189 1.0204 1.0204 0.0000
Mayer bond orders larger than 0.100000
B( 0-N , 1-C ) : 1.0674 B( 0-N , 3-C ) : 1.1046 B( 0-N , 13-C ) : 0.9552
B( 1-C , 2-N ) : 1.0896 B( 1-C , 10-O ) : 1.7806 B( 2-N , 5-C ) : 1.1314
B( 2-N , 9-C ) : 0.9446 B( 3-C , 4-C ) : 1.1352 B( 3-C , 11-O ) : 1.7800
B( 4-C , 5-C ) : 1.3587 B( 4-C , 6-N ) : 1.0987 B( 5-C , 8-N ) : 1.2900
B( 6-N , 7-C ) : 1.3389 B( 6-N , 12-C ) : 0.9199 B( 7-C , 8-N ) : 1.5133
B( 7-C , 14-H ) : 0.9773 B( 9-C , 15-H ) : 0.9644 B( 9-C , 16-H ) : 0.9705
B( 9-C , 17-H ) : 0.9650 B( 12-C , 18-H ) : 0.9629 B( 12-C , 19-H ) : 0.9648
B( 12-C , 20-H ) : 0.9787 B( 13-C , 21-H ) : 0.9631 B( 13-C , 22-H ) : 0.9617
B( 13-C , 23-H ) : 0.9686
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 24 min 1 sec
Total time .... 1441.646 sec
Sum of individual times .... 1378.475 sec ( 95.6%)
SCF preparation .... 0.501 sec ( 0.0%)
Fock matrix formation .... 1336.075 sec ( 92.7%)
Startup .... 0.494 sec ( 0.0% of F)
Split-RI-J .... 1167.244 sec ( 87.4% of F)
XC integration .... 227.310 sec ( 17.0% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 29.218 sec ( 12.9% of XC)
Density eval. .... 74.577 sec ( 32.8% of XC)
XC-Functional eval. .... 1.250 sec ( 0.6% of XC)
XC-Potential eval. .... 120.928 sec ( 53.2% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 2.633 sec ( 0.2%)
Total Energy calculation .... 0.375 sec ( 0.0%)
Population analysis .... 1.147 sec ( 0.1%)
Orbital Transformation .... 4.390 sec ( 0.3%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 19.706 sec ( 1.4%)
SOSCF solution .... 13.647 sec ( 0.9%)
Finished LeanSCF after 1441.8 sec
Maximum memory used throughout the entire LEANSCF-calculation: 941.9 MB
------------------------------------------------------------------------------
ORCA PROPERTY INTEGRAL CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 24
Number of basis functions ... 1620
Max core memory ... 4096 MB
Dipole integrals ... YES
Quadrupole integrals ... NO
Linear momentum integrals ... NO
Angular momentum integrals ... NO
Higher moments length integrals ... NO
Higher moments velocity integrals ... NO
Kinetic energy integrals ... NO
GIAO right hand sides ... NO
GIAO dipole derivative integrals ... NO
SOC integrals ... NO
EPR diamagnetic integrals (GIAO) ... NO
EPR gauge integrals ... NO
Field gradient integrals ... NO ( 0 nuclei)
Spin-dipole/Fermi contact integrals ... YES ( 10 nuclei)
Contact density integrals ... NO ( 0 nuclei)
Nucleus-orbit integrals ... YES ( 10 nuclei)
Geometric perturbations ... NO ( 24 nuclei)
Choice of electric origin ... Center of mass
Position of electric origin ... ( 0.0062, 0.0036, 0.0570)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000)
Calculating integrals ... Electric Dipole (Length) done ( 0.4 sec)
Calculating integrals ... Nucleus-Orbit integrals done ( 11.1 sec)
Calculating integrals ... SD/FC/EFG integrals done ( 6.7 sec)
Property integrals calculated in 18.6 sec
Maximum memory used throughout the entire PROPINT-calculation: 477.9 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -679.903298663163
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF RESPONSE CALCULATION
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 24
Number of basis functions ... 1620
Max core memory ... 4096 MB
Electric field perturbation ... NO
Quadrupolar field perturbation ... NO
Magnetic field perturbation (no GIAO) ... NO
Magnetic field perturbation (with GIAO) ... NO
Linear momentum (velocity) perturbation ... NO
Spin-orbit coupling perturbation ... NO
Choice of electric origin ... Center of mass
Position of electric origin ... 0.006248 0.003617 0.057042
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Nuclear geometric perturbations ... NO ( 72 perturbations)
Nucleus-orbit perturbations ... YES ( 21 perturbations)
Spin-dipole/Fermi contact perturbations ... YES ( 49 perturbations)
Total number of real perturbations ... 0
Total number of imaginary perturbations ... 21
Total number of triplet perturbations ... 49
Total number of SOC perturbations ... 0
***************************
* IMAGINARY PERTURBATIONS *
***************************
-------------------
SHARK CP-SCF DRIVER
-------------------
Dimension of the orbital basis ... 1620
Dimension of the CPSCF-problem ... 80019
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 21
Perturbation type ... IMAGINARY
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 2.8175e-17 ( 2.0 sec 21/ 21 done)
CP-SCF equations solved in 2.1 sec
Response densities calculated in 1.1 sec
*************************
* TRIPLET PERTURBATIONS *
*************************
-------------------
SHARK CP-SCF DRIVER
-------------------
Dimension of the orbital basis ... 1620
Dimension of the CPSCF-problem ... 80019
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 49
Perturbation type ... TRIPLET
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 6.6499e-01 ( 201.0 sec 0/ 49 done)
ITERATION 1: ||err||_max = 6.0442e-02 ( 202.5 sec 0/ 49 done)
ITERATION 2: ||err||_max = 1.2435e-02 ( 206.8 sec 0/ 49 done)
ITERATION 3: ||err||_max = 1.0498e-03 ( 208.2 sec 30/ 49 done)
ITERATION 4: ||err||_max = 1.5997e-04 ( 81.6 sec 46/ 49 done)
ITERATION 5: ||err||_max = 1.7060e-05 ( 13.0 sec 49/ 49 done)
CP-SCF equations solved in 913.3 sec
Response densities calculated in 0.0 sec
Maximum memory used throughout the entire SCFRESP-calculation: 2399.4 MB
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 24
Number of basis functions ... 1620
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 ... 0.006248 0.003617 0.057042
General magnetic properties:
Magnetizability ... NO
EPR properties:
g-Tensor (aka g-matrix) ... NO
Zero-Field splitting spin-orbit ... NO
Zero-field splitting spin-spin ... NO
Hyperfine couplings ... NO ( 0 nuclei)
Quadrupole couplings ... NO ( 0 nuclei)
Contact density ... NO ( 0 nuclei)
NMR properties:
Chemical shifts ... NO ( 0 nuclei)
Spin-rotation constants ... NO ( 0 nuclei)
Spin-spin couplings ... YES ( 10 nuclei, 16 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 : -679.9032986631634685 Eh
Basis : AO
X Y Z
Electronic contribution: -0.166134397 -1.000004572 -0.112246566
Nuclear contribution : -1.282210713 1.157277403 0.261775123
-----------------------------------------
Total Dipole Moment : -1.448345110 0.157272831 0.149528558
-----------------------------------------
Magnitude (a.u.) : 1.464512578
Magnitude (Debye) : 3.722495141
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.035081 0.023329 0.014126
Rotational constants in MHz : 1051.714502 699.391768 423.487773
Dipole components along the rotational axes:
x,y,z [a.u.] : 1.434552 -0.294061 0.019615
x,y,z [Debye]: 3.646342 -0.747444 0.049859
Dipole moment calculation done in 0.3 sec
-----------------------------------------------------------------------
NMR SPIN-SPIN COUPLING CONSTANTS
================================
Number of nuclear pairs to calculate something: 16
----
Number of nuclear pairs to calculate DSO terms: 16
Number of nuclear pairs to calculate PSO terms: 16
Number of nuclear pairs to calculate FC terms: 16
Number of nuclear pairs to calculate SD terms: 16
Number of nuclear pairs to calculate SD/FC terms: 16
-----------------------------------------------------------------------
Performing DSO num. integration ... done ( 7.1 sec)
Processing PSO nuclear pairs ... done ( 2.9 sec)
Processing SD/FC nuclear pairs ... done ( 4.3 sec)
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.5038
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.0048 0.1748 -0.0519
-2.7083 -0.4953 0.2264
-0.1982 0.0039 -0.7604
Paramagnetic contribution to J (Hz):
0.0932 -0.2955 0.0347
2.5997 0.5032 -0.2151
0.1820 0.0083 0.7109
Fermi-contact contribution to J (Hz):
0.0065 0.0000 0.0000
0.0000 0.0065 0.0000
0.0000 0.0000 0.0065
Spin-dipolar contribution to J (Hz):
0.0080 -0.0065 0.0004
0.0031 -0.0074 -0.0013
0.0008 -0.0008 0.0153
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0228 0.0042 -0.0002
0.0042 -0.0415 -0.0032
-0.0002 -0.0032 0.0186
Total spin-spin coupling tensor J (Hz):
0.1257 -0.1229 -0.0170
-0.1012 -0.0344 0.0067
-0.0156 0.0083 -0.0091
Diagonalized JT*J matrix:
J[14,16](DSO) -0.776 -1.515 1.031 iso= -0.420
J[14,16](PSO) 0.725 1.442 -0.859 iso= 0.436
J[14,16](FC) 0.006 0.006 0.006 iso= 0.006
J[14,16](SD) 0.015 -0.004 0.005 iso= 0.005
J[14,16](SD/FC) 0.019 -0.018 -0.001 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,16](Total) -0.011 -0.088 0.181 iso= 0.027
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7233
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.0556 0.8082 -0.0467
3.5036 0.2845 -0.3453
-1.0754 -1.4867 -2.1265
Paramagnetic contribution to J (Hz):
1.9571 -0.6235 -0.0019
-3.3543 -0.0738 0.2656
1.0591 1.4455 2.0100
Fermi-contact contribution to J (Hz):
-0.7951 0.0000 0.0000
0.0000 -0.7951 0.0000
0.0000 0.0000 -0.7951
Spin-dipolar contribution to J (Hz):
0.0078 -0.0351 0.0101
0.0197 -0.0265 0.0128
-0.0016 -0.0023 0.0021
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0885 -0.1330 -0.1315
-0.1330 -0.1186 -0.0872
-0.1315 -0.0872 0.2071
Total spin-spin coupling tensor J (Hz):
-0.9741 0.0165 -0.1700
0.0360 -0.7294 -0.1540
-0.1493 -0.1307 -0.7024
Diagonalized JT*J matrix:
J[14,18](DSO) 0.548 -2.344 -2.102 iso= -1.299
J[14,18](PSO) -0.422 2.306 2.009 iso= 1.298
J[14,18](FC) -0.795 -0.795 -0.795 iso= -0.795
J[14,18](SD) -0.017 -0.008 0.008 iso= -0.006
J[14,18](SD/FC) 0.157 0.017 -0.173 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,18](Total) -0.529 -0.824 -1.053 iso= -0.802
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.4544
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.5768 0.3518 0.1076
3.1971 0.5482 0.1318
2.0264 2.3754 -1.2189
Paramagnetic contribution to J (Hz):
1.4460 -0.1748 -0.0168
-3.0569 -0.3234 0.0163
-1.9735 -2.2701 1.0897
Fermi-contact contribution to J (Hz):
-1.1220 0.0000 0.0000
0.0000 -1.1220 0.0000
0.0000 0.0000 -1.1220
Spin-dipolar contribution to J (Hz):
0.0075 -0.0177 -0.0317
0.0300 0.0043 -0.0263
0.0030 0.0168 0.0099
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1770 -0.0747 0.1378
-0.0747 0.0615 0.0644
0.1378 0.0644 0.1155
Total spin-spin coupling tensor J (Hz):
-1.4224 0.0845 0.1968
0.0955 -0.8315 0.1861
0.1936 0.1865 -1.1258
Diagonalized JT*J matrix:
J[14,19](DSO) 1.983 -1.884 -2.346 iso= -0.749
J[14,19](PSO) -1.677 1.730 2.159 iso= 0.737
J[14,19](FC) -1.122 -1.122 -1.122 iso= -1.122
J[14,19](SD) 0.001 0.001 0.020 iso= 0.007
J[14,19](SD/FC) 0.114 0.116 -0.230 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,19](Total) -0.701 -1.159 -1.519 iso= -1.127
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5329
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.7589 -3.0534 0.1233
3.2895 3.5908 -0.2939
-0.1390 -0.4581 1.6240
Paramagnetic contribution to J (Hz):
0.3158 3.0202 -0.1144
-3.2692 -2.8647 0.2686
0.1390 0.4116 -1.9709
Fermi-contact contribution to J (Hz):
-0.2670 0.0000 0.0000
0.0000 -0.2670 0.0000
0.0000 0.0000 -0.2670
Spin-dipolar contribution to J (Hz):
0.0938 0.0665 0.0135
-0.0577 0.1250 -0.0054
-0.0182 -0.0101 0.0038
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.3592 -0.0037 0.0283
-0.0037 0.4188 -0.0907
0.0283 -0.0907 -0.0595
Total spin-spin coupling tensor J (Hz):
-0.9755 0.0296 0.0506
-0.0411 1.0029 -0.1214
0.0101 -0.1474 -0.6697
Diagonalized JT*J matrix:
J[14,20](DSO) 1.561 0.602 2.292 iso= 1.485
J[14,20](PSO) -1.909 -0.731 -1.880 iso= -1.507
J[14,20](FC) -0.267 -0.267 -0.267 iso= -0.267
J[14,20](SD) 0.004 0.106 0.112 iso= 0.074
J[14,20](SD/FC) -0.065 -0.143 0.208 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,20](Total) -0.676 -0.431 0.465 iso= -0.214
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8154
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
3.2218 -2.3257 -10.6405
3.1513 -7.3488 -4.0369
-2.6787 0.3297 -2.3731
Paramagnetic contribution to J (Hz):
-1.8348 2.4654 8.8600
-2.5159 6.3465 3.9706
1.3280 -0.0430 2.5062
Fermi-contact contribution to J (Hz):
-12.1187 0.0000 0.0000
0.0000 -12.1187 0.0000
0.0000 0.0000 -12.1187
Spin-dipolar contribution to J (Hz):
0.4966 0.0794 -0.5512
0.5348 0.1886 0.2281
0.4560 0.6190 0.5390
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.8389 -2.0401 0.5339
-2.0401 2.1313 -2.6707
0.5339 -2.6707 -1.2940
Total spin-spin coupling tensor J (Hz):
-11.0740 -1.8209 -1.7979
-0.8699 -10.8011 -2.5089
-0.3609 -1.7650 -12.7405
Diagonalized JT*J matrix:
J[15,16](DSO) -6.085 7.680 -8.095 iso= -2.167
J[15,16](PSO) 4.818 -5.237 7.437 iso= 2.339
J[15,16](FC) -12.119 -12.119 -12.119 iso= -12.119
J[15,16](SD) -0.201 0.555 0.870 iso= 0.408
J[15,16](SD/FC) 4.387 -1.462 -2.927 iso= -0.001
--------------- --------------- --------------- ---------------
J[15,16](Total) -9.200 -10.582 -14.833 iso= -11.539
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7903
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-7.0681 1.1470 5.3586
1.0941 -7.0777 -3.9981
-3.1470 2.4574 8.2210
Paramagnetic contribution to J (Hz):
6.1356 -1.4663 -4.9448
-1.4312 5.9808 3.5920
3.1877 -2.3444 -5.6330
Fermi-contact contribution to J (Hz):
-13.8967 0.0000 0.0000
0.0000 -13.8967 0.0000
0.0000 0.0000 -13.8967
Spin-dipolar contribution to J (Hz):
0.5970 -0.5103 0.4028
-0.4998 0.1184 -0.1953
-0.4386 0.2136 0.6772
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-1.2626 2.8033 0.1150
2.8033 2.6736 -0.0040
0.1150 -0.0040 -1.4126
Total spin-spin coupling tensor J (Hz):
-15.4949 1.9736 0.9316
1.9664 -12.2016 -0.6054
-0.2829 0.3226 -12.0441
Diagonalized JT*J matrix:
J[15,17](DSO) -6.216 8.320 -8.028 iso= -1.975
J[15,17](PSO) 4.896 -5.712 7.299 iso= 2.161
J[15,17](FC) -13.897 -13.897 -13.897 iso= -13.897
J[15,17](SD) -0.184 0.676 0.900 iso= 0.464
J[15,17](SD/FC) 4.120 -1.406 -2.716 iso= -0.001
--------------- --------------- --------------- ---------------
J[15,17](Total) -11.281 -12.019 -16.441 iso= -13.247
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 21
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9693
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.5730 1.4475 0.6836
0.0004 0.6281 0.8877
-0.2546 -1.1059 -0.8260
Paramagnetic contribution to J (Hz):
0.5475 -1.3857 -0.6779
0.0538 -0.5576 -0.8932
0.2633 1.1050 0.7624
Fermi-contact contribution to J (Hz):
-0.0358 0.0000 0.0000
0.0000 -0.0358 0.0000
0.0000 0.0000 -0.0358
Spin-dipolar contribution to J (Hz):
0.0039 -0.0009 -0.0012
-0.0012 0.0027 0.0003
-0.0014 0.0009 0.0016
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0054 0.0058 0.0067
0.0058 0.0025 -0.0016
0.0067 -0.0016 0.0029
Total spin-spin coupling tensor J (Hz):
-0.0627 0.0667 0.0112
0.0587 0.0398 -0.0068
0.0140 -0.0017 -0.0950
Diagonalized JT*J matrix:
J[15,21](DSO) 0.748 -0.414 -1.105 iso= -0.257
J[15,21](PSO) -0.670 0.384 1.039 iso= 0.251
J[15,21](FC) -0.036 -0.036 -0.036 iso= -0.036
J[15,21](SD) 0.002 0.002 0.004 iso= 0.003
J[15,21](SD/FC) 0.006 0.003 -0.009 iso= -0.000
--------------- --------------- --------------- ---------------
J[15,21](Total) 0.050 -0.061 -0.107 iso= -0.039
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8146
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
4.9311 3.4335 1.9996
-3.2798 -7.6317 -0.3402
9.4156 3.1875 -3.7796
Paramagnetic contribution to J (Hz):
-3.1366 -2.9168 -0.8224
3.2224 6.6599 -0.0334
-7.8601 -3.2830 3.4767
Fermi-contact contribution to J (Hz):
-12.1373 0.0000 0.0000
0.0000 -12.1373 0.0000
0.0000 0.0000 -12.1373
Spin-dipolar contribution to J (Hz):
0.5171 0.5334 -0.4070
-0.0543 0.2699 -0.6432
0.5492 -0.3280 0.4411
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-1.0098 -1.5783 -0.6905
-1.5783 1.6088 3.1697
-0.6905 3.1697 -0.5989
Total spin-spin coupling tensor J (Hz):
-10.8355 -0.5281 0.0797
-1.6900 -11.2305 2.1529
1.4142 2.7461 -12.5979
Diagonalized JT*J matrix:
J[16,17](DSO) -6.096 7.786 -8.171 iso= -2.160
J[16,17](PSO) 4.824 -5.318 7.494 iso= 2.333
J[16,17](FC) -12.137 -12.137 -12.137 iso= -12.137
J[16,17](SD) -0.202 0.558 0.872 iso= 0.409
J[16,17](SD/FC) 4.383 -1.472 -2.911 iso= 0.000
--------------- --------------- --------------- ---------------
J[16,17](Total) -9.228 -10.583 -14.853 iso= -11.555
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9840
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.6376 1.6779 -0.5978
-0.1351 0.5880 -0.7666
0.2221 0.9403 -0.7569
Paramagnetic contribution to J (Hz):
0.6104 -1.6155 0.5910
0.1915 -0.5191 0.7734
-0.2324 -0.9395 0.6969
Fermi-contact contribution to J (Hz):
-0.0388 0.0000 0.0000
0.0000 -0.0388 0.0000
0.0000 0.0000 -0.0388
Spin-dipolar contribution to J (Hz):
0.0041 -0.0011 0.0005
-0.0014 0.0027 0.0001
0.0010 -0.0007 0.0011
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0068 0.0061 -0.0050
0.0061 0.0012 -0.0007
-0.0050 -0.0007 0.0056
Total spin-spin coupling tensor J (Hz):
-0.0688 0.0674 -0.0112
0.0610 0.0340 0.0061
-0.0144 -0.0007 -0.0921
Diagonalized JT*J matrix:
J[17,22](DSO) 0.848 -0.537 -1.118 iso= -0.269
J[17,22](PSO) -0.761 0.498 1.052 iso= 0.263
J[17,22](FC) -0.039 -0.039 -0.039 iso= -0.039
J[17,22](SD) 0.002 0.002 0.004 iso= 0.003
J[17,22](SD/FC) 0.006 0.003 -0.008 iso= -0.000
--------------- --------------- --------------- ---------------
J[17,22](Total) 0.056 -0.073 -0.109 iso= -0.042
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7884
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-5.9496 0.2026 -0.0093
-0.5791 -7.5237 1.9747
-4.0954 -7.7408 7.4287
Paramagnetic contribution to J (Hz):
4.7826 0.1466 -0.4818
0.8347 6.7976 -2.2041
3.5469 6.8874 -5.0190
Fermi-contact contribution to J (Hz):
-14.7771 0.0000 0.0000
0.0000 -14.7771 0.0000
0.0000 0.0000 -14.7771
Spin-dipolar contribution to J (Hz):
0.0453 0.4662 0.2399
0.4437 0.6820 0.4568
-0.2838 -0.3171 0.6954
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
2.3168 -3.0878 -0.0152
-3.0878 -0.8009 -0.3867
-0.0152 -0.3867 -1.5158
Total spin-spin coupling tensor J (Hz):
-13.5819 -2.2725 -0.2665
-2.3885 -15.6220 -0.1594
-0.8475 -1.5572 -13.1876
Diagonalized JT*J matrix:
J[18,19](DSO) -6.253 8.240 -8.032 iso= -2.015
J[18,19](PSO) 4.939 -5.657 7.279 iso= 2.187
J[18,19](FC) -14.777 -14.777 -14.777 iso= -14.777
J[18,19](SD) -0.181 0.686 0.918 iso= 0.474
J[18,19](SD/FC) 4.214 -1.434 -2.780 iso= 0.000
--------------- --------------- --------------- ---------------
J[18,19](Total) -12.058 -12.941 -17.392 iso= -14.131
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8127
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.5999 9.7959 -7.9765
2.4738 -4.2201 -1.6369
-0.4879 -0.2147 -5.3479
Paramagnetic contribution to J (Hz):
-1.0871 -8.2168 7.0167
-1.5408 3.9103 0.8825
-0.0310 -0.5350 4.6773
Fermi-contact contribution to J (Hz):
-12.5650 0.0000 0.0000
0.0000 -12.5650 0.0000
0.0000 0.0000 -12.5650
Spin-dipolar contribution to J (Hz):
0.6092 0.3359 -0.2575
-0.3223 0.2249 -0.6162
0.6497 -0.3653 0.3761
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-1.4799 -0.5848 -1.1027
-0.5848 1.5441 3.3466
-1.1027 3.3466 -0.0639
Total spin-spin coupling tensor J (Hz):
-11.9229 1.3302 -2.3201
0.0260 -11.1058 1.9760
-0.9720 2.2316 -12.9234
Diagonalized JT*J matrix:
J[18,20](DSO) -6.100 7.413 -8.282 iso= -2.323
J[18,20](PSO) 4.822 -4.962 7.640 iso= 2.500
J[18,20](FC) -12.565 -12.565 -12.565 iso= -12.565
J[18,20](SD) -0.211 0.550 0.871 iso= 0.403
J[18,20](SD/FC) 4.401 -1.506 -2.894 iso= 0.000
--------------- --------------- --------------- ---------------
J[18,20](Total) -9.652 -11.070 -15.229 iso= -11.984
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8684
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.8775 -1.0732 0.7091
1.1276 -0.8059 0.1195
0.0004 0.0333 -0.2204
Paramagnetic contribution to J (Hz):
-0.7579 1.0577 -0.7060
-1.1241 0.7618 -0.1142
0.0096 -0.0318 0.1829
Fermi-contact contribution to J (Hz):
-0.0021 0.0000 0.0000
0.0000 -0.0021 0.0000
0.0000 0.0000 -0.0021
Spin-dipolar contribution to J (Hz):
0.0112 -0.0008 -0.0037
-0.0000 0.0036 0.0016
0.0030 -0.0016 0.0054
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0661 0.0030 0.0213
0.0030 -0.0404 0.0012
0.0213 0.0012 -0.0256
Total spin-spin coupling tensor J (Hz):
0.1948 -0.0133 0.0206
0.0064 -0.0830 0.0081
0.0343 0.0011 -0.0599
Diagonalized JT*J matrix:
J[18,23](DSO) -0.244 -0.799 0.894 iso= -0.050
J[18,23](PSO) 0.207 0.754 -0.774 iso= 0.062
J[18,23](FC) -0.002 -0.002 -0.002 iso= -0.002
J[18,23](SD) 0.005 0.004 0.011 iso= 0.007
J[18,23](SD/FC) -0.027 -0.039 0.067 iso= -0.000
--------------- --------------- --------------- ---------------
J[18,23](Total) -0.061 -0.083 0.195 iso= 0.017
-----------------------------------------------------------
NUCLEUS A = H 19 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8069
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.9171 5.6954 12.1586
1.2858 -5.3734 1.7201
2.5624 2.0107 -0.6700
Paramagnetic contribution to J (Hz):
1.7539 -4.8770 -10.3843
-0.8990 4.4453 -0.9266
-1.3841 -1.0656 1.3188
Fermi-contact contribution to J (Hz):
-12.2092 0.0000 0.0000
0.0000 -12.2092 0.0000
0.0000 0.0000 -12.2092
Spin-dipolar contribution to J (Hz):
0.7363 0.1109 0.3703
-0.2102 -0.0826 0.3967
-0.6592 0.2871 0.5886
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-2.0025 -0.0908 0.8368
-0.0908 3.5236 -2.0436
0.8368 -2.0436 -1.5213
Total spin-spin coupling tensor J (Hz):
-12.6386 0.8385 2.9814
0.0858 -9.6963 -0.8534
1.3560 -0.8114 -12.4930
Diagonalized JT*J matrix:
J[19,20](DSO) -6.141 7.600 -8.419 iso= -2.320
J[19,20](PSO) 4.846 -5.083 7.755 iso= 2.506
J[19,20](FC) -12.209 -12.209 -12.209 iso= -12.209
J[19,20](SD) -0.215 0.582 0.875 iso= 0.414
J[19,20](SD/FC) 4.262 -1.370 -2.892 iso= -0.000
--------------- --------------- --------------- ---------------
J[19,20](Total) -9.457 -10.480 -14.890 iso= -11.609
-----------------------------------------------------------
NUCLEUS A = H 21 NUCLEUS B = H 22
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7883
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-8.0476 0.1533 6.6192
0.3806 -5.9639 -2.0630
-3.7123 0.7174 8.3044
Paramagnetic contribution to J (Hz):
7.3608 -0.3498 -6.0110
-0.5453 4.6615 1.9105
3.6648 -0.8902 -5.7107
Fermi-contact contribution to J (Hz):
-14.5757 0.0000 0.0000
0.0000 -14.5757 0.0000
0.0000 0.0000 -14.5757
Spin-dipolar contribution to J (Hz):
0.7709 -0.3686 0.3914
-0.3674 -0.0739 -0.2147
-0.4415 0.2104 0.6773
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-1.4509 2.5934 0.1218
2.5934 2.9130 -0.0292
0.1218 -0.0292 -1.4636
Total spin-spin coupling tensor J (Hz):
-15.9425 2.0283 1.1214
2.0613 -13.0391 -0.3964
-0.3672 0.0083 -12.7682
Diagonalized JT*J matrix:
J[21,22](DSO) -6.183 8.450 -7.973 iso= -1.902
J[21,22](PSO) 4.863 -5.826 7.275 iso= 2.104
J[21,22](FC) -14.576 -14.576 -14.576 iso= -14.576
J[21,22](SD) -0.196 0.675 0.895 iso= 0.458
J[21,22](SD/FC) 4.109 -1.452 -2.659 iso= -0.000
--------------- --------------- --------------- ---------------
J[21,22](Total) -11.983 -12.729 -17.038 iso= -13.917
-----------------------------------------------------------
NUCLEUS A = H 21 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8175
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.8054 -2.1519 -3.3364
-7.6096 -0.4646 10.9880
-2.0146 1.9666 -2.0018
Paramagnetic contribution to J (Hz):
3.3017 1.3467 2.2961
6.3302 1.3089 -9.5289
0.9525 -1.0535 2.1903
Fermi-contact contribution to J (Hz):
-11.8520 0.0000 0.0000
0.0000 -11.8520 0.0000
0.0000 0.0000 -11.8520
Spin-dipolar contribution to J (Hz):
0.0037 0.1588 -0.5077
-0.3020 0.6816 0.3045
-0.1981 -0.7469 0.5383
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
3.0306 0.8877 2.3866
0.8877 -1.7171 1.2179
2.3866 1.2179 -1.3144
Total spin-spin coupling tensor J (Hz):
-9.3214 0.2413 0.8386
-0.6937 -12.0432 2.9815
1.1264 1.3841 -12.4396
Diagonalized JT*J matrix:
J[21,23](DSO) -6.023 7.728 -7.977 iso= -2.091
J[21,23](PSO) 4.755 -5.282 7.328 iso= 2.267
J[21,23](FC) -11.852 -11.852 -11.852 iso= -11.852
J[21,23](SD) -0.194 0.550 0.868 iso= 0.408
J[21,23](SD/FC) 4.358 -1.417 -2.941 iso= -0.000
--------------- --------------- --------------- ---------------
J[21,23](Total) -8.956 -10.273 -14.575 iso= -11.268
-----------------------------------------------------------
NUCLEUS A = H 22 NUCLEUS B = H 23
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8193
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.9521 -2.7337 3.1683
-9.5241 0.5662 -9.2095
1.3104 -1.2639 -3.9324
Paramagnetic contribution to J (Hz):
2.8063 1.7034 -2.1725
7.9305 0.4624 8.0925
-0.3401 0.6063 3.5763
Fermi-contact contribution to J (Hz):
-11.7218 0.0000 0.0000
0.0000 -11.7218 0.0000
0.0000 0.0000 -11.7218
Spin-dipolar contribution to J (Hz):
0.1362 0.2427 0.5999
-0.3682 0.6350 -0.2373
0.2374 0.7328 0.4389
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
2.0980 0.8915 -2.9284
0.8915 -1.4896 -1.4414
-2.9284 -1.4414 -0.6081
Total spin-spin coupling tensor J (Hz):
-9.6333 0.1039 -1.3326
-1.0703 -11.5477 -2.7957
-1.7206 -1.3662 -12.2471
Diagonalized JT*J matrix:
J[22,23](DSO) -6.037 7.711 -7.992 iso= -2.106
J[22,23](PSO) 4.770 -5.268 7.343 iso= 2.282
J[22,23](FC) -11.722 -11.722 -11.722 iso= -11.722
J[22,23](SD) -0.196 0.543 0.863 iso= 0.403
J[22,23](SD/FC) 4.365 -1.412 -2.953 iso= 0.000
--------------- --------------- --------------- ---------------
J[22,23](Total) -8.819 -10.148 -14.461 iso= -11.143
-----------------------------------------------------------------------------
SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz)
-----------------------------------------------------------------------------
14 H 15 H 16 H 17 H 18 H 19 H
14 H 0.000 0.000 0.027 0.000 -0.802 -1.127
15 H 0.000 0.000 -11.539 -13.247 0.000 0.000
16 H 0.027 -11.539 0.000 -11.555 0.000 0.000
17 H 0.000 -13.247 -11.555 0.000 0.000 0.000
18 H -0.802 0.000 0.000 0.000 0.000 -14.131
19 H -1.127 0.000 0.000 0.000 -14.131 0.000
20 H -0.214 0.000 0.000 0.000 -11.984 -11.609
21 H 0.000 -0.039 0.000 0.000 0.000 0.000
22 H 0.000 0.000 0.000 -0.042 0.000 0.000
23 H 0.000 0.000 0.000 0.000 0.017 0.000
20 H 21 H 22 H 23 H
14 H -0.214 0.000 0.000 0.000
15 H 0.000 -0.039 0.000 0.000
16 H 0.000 0.000 0.000 0.000
17 H 0.000 0.000 -0.042 0.000
18 H -11.984 0.000 0.000 0.017
19 H -11.609 0.000 0.000 0.000
20 H 0.000 0.000 0.000 0.000
21 H 0.000 0.000 -13.917 -11.268
22 H 0.000 -13.917 0.000 -11.143
23 H 0.000 -11.268 -11.143 0.000
NMR spin-spin coupling calculation done in 14.3 sec
Maximum memory used throughout the entire PROP-calculation: 484.5 MB
--------------------------------
SUGGESTED CITATIONS FOR THIS RUN
--------------------------------
Below you find a list of papers that are relevant to this ORCA run
We neither can nor want to force you to cite these papers, but we appreciate if you do
You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
The only thing we kindly ask in return is that you cite our papers,
We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.
Please note that relegating all ORCA citations to the supporting information does *not* help us.
SI sections are not indexed - citations you put there will not count into any citation statistics
But we need these citations in order to attract the funding resources that allow us to do what we are doing
Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper
In addition to the list printed below, the program has created the file orca_sscc.bibtex that contains the list in bibtex format
You can import this file easily into all common literature databanks and citation aid programs
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. Grimme, S.; Bannwarth, C.; Dohm, S.; Hansen, A.; Pisarek, J.; Pracht, P.; Seibert, J.; Neese, F.
Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra
Angew. Chem., Int. Ed. 2017 56 , 14763-14769
doi.org/10.1002/anie.201708266
3. Stoychev, G.L.; Auer, A.A.; Neese, F.
Automatic Generation of Auxiliary Basis Sets
J. Theo. Comp. Chem. 2017 13 , 554-562
doi.org/10.1021/acs.jctc.6b01041
4. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F.
Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals
J. Chem. Theory Comput. 2018 14(2), 619-637
doi.org/10.1021/acs.jctc.7b01006
5. Neese, F.
The SHARK Integral Generation and Digestion System
J. Comp. Chem. 2022 44(3), 381
doi.org/10.1002/jcc.26942
List of suggested additional citations. These are papers that are important in the 'surrounding' of
of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation.
1. Neese, F.
The ORCA program system
WIRES Comput. Molec. Sci. 2012 2(1), 73-78
doi.org/10.1002/wcms.81
2. Neese, F.
Software update: the ORCA program system, version 4.0
WIRES Comput. Molec. Sci. 2018 8(1), 1-6
doi.org/10.1002/wcms.1327
3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C.
The ORCA quantum chemistry program package
J. Chem. Phys. 2020 152(22), 224108
doi.org/10.1063/5.0004608
4. Neese, F.
Software update: The ORCA program system—Version 5.0
WIRES Comput. Molec. Sci. 2022 12(1), e1606
doi.org/10.1002/wcms.1606
List of optional additional citations
1. Neese, F.
Approximate second-order SCF convergence for spin unrestricted wavefunctions
Chem. Phys. Lett. 2000 325(1-3), 93-98
doi.org/10.1016/s0009-2614(00)00662-x
Timings for individual modules:
Sum of individual times ... 2470.062 sec (= 41.168 min)
Startup calculation ... 40.129 sec (= 0.669 min) 1.6 %
SCF iterations ... 1460.971 sec (= 24.350 min) 59.1 %
Property integrals ... 19.513 sec (= 0.325 min) 0.8 %
SCF Response ... 933.119 sec (= 15.552 min) 37.8 %
Property calculations ... 16.329 sec (= 0.272 min) 0.7 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 41 minutes 10 seconds 714 msec
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