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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: Mon Apr 20 12:24:27 2026
* Host name: kseng-Akoya-P5320-E-MD8875-2431
* Process ID: 39988
* Working dir.: /home/kseng/Masterthesis/nmr-project/Kaffeegleiche/paraxanthine
***********************************
***************************************
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 1.538990 0.667376 -0.119400
C 1.711847 -0.731498 -0.243810
N 0.542209 -1.489587 -0.190685
C 0.310643 1.377121 0.049491
C -0.808729 0.470830 0.100473
C -0.692575 -0.913073 -0.024079
N -2.169485 0.702061 0.241681
C -2.762371 -0.528753 0.198159
N -1.898613 -1.535162 0.035083
H -3.892971 1.887964 0.292015
O 2.815294 -1.239313 -0.389898
O 0.264285 2.605599 0.132768
C -2.803488 1.993055 0.448835
C 2.769896 1.449709 -0.182485
H -3.850994 -0.642611 0.289064
H 3.284288 1.282443 -1.148930
H 3.462121 1.142963 0.625625
H 2.488362 2.511199 -0.072104
H -2.387319 2.732216 -0.259876
H -2.613699 2.364268 1.475943
H 0.646834 -2.501191 -0.284080
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 N 7.0000 0 14.007 2.908270 1.261158 -0.225633
1 C 6.0000 0 12.011 3.234922 -1.382331 -0.460734
2 N 7.0000 0 14.007 1.024627 -2.814911 -0.360342
3 C 6.0000 0 12.011 0.587030 2.602382 0.093524
4 C 6.0000 0 12.011 -1.528276 0.889740 0.189866
5 C 6.0000 0 12.011 -1.308777 -1.725458 -0.045503
6 N 7.0000 0 14.007 -4.099733 1.326703 0.456711
7 C 6.0000 0 12.011 -5.220125 -0.999198 0.374466
8 N 7.0000 0 14.007 -3.587859 -2.901036 0.066297
9 H 1.0000 0 1.008 -7.356649 3.567735 0.551828
10 O 8.0000 0 15.999 5.320135 -2.341962 -0.736800
11 O 8.0000 0 15.999 0.499426 4.923869 0.250895
12 C 6.0000 0 12.011 -5.297825 3.766328 0.848175
13 C 6.0000 0 12.011 5.234345 2.739553 -0.344847
14 H 1.0000 0 1.008 -7.277324 -1.214359 0.546252
15 H 1.0000 0 1.008 6.206405 2.423466 -2.171163
16 H 1.0000 0 1.008 6.542461 2.159887 1.182260
17 H 1.0000 0 1.008 4.702323 4.745478 -0.136257
18 H 1.0000 0 1.008 -4.511379 5.163140 -0.491094
19 H 1.0000 0 1.008 -4.939175 4.467819 2.789128
20 H 1.0000 0 1.008 1.222339 -4.726566 -0.536833
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.414993236176 0.00000000 0.00000000
N 2 1 0 1.394838430998 115.56393974 0.00000000
C 1 2 3 1.428670181433 127.34073012 359.84620129
C 4 1 2 1.441164881403 111.07425989 0.73612440
C 3 2 1 1.372886549606 122.04519960 359.78951776
N 5 4 1 1.387466888312 131.34235335 180.49734116
C 7 5 4 1.366861761875 105.78908557 178.87867424
N 8 7 5 1.336237531138 113.68463011 359.73844959
H 7 5 4 2.092678529818 154.77144788 11.67453903
O 2 1 3 1.223443116691 122.07439727 179.91107446
O 4 1 2 1.232169760779 122.38705858 180.88571696
C 10 7 5 1.105716888706 41.04310060 335.07209708
C 1 2 3 1.459847327959 115.02370774 180.25726224
H 8 7 5 1.098329367411 121.37486421 179.90823521
H 14 1 2 1.107516583372 110.38886937 59.57424058
H 14 1 2 1.107388970164 110.30922307 300.62165648
H 14 1 2 1.103723868736 107.21743520 180.05125803
H 13 10 7 1.105362792029 110.09605596 120.45921443
H 13 10 7 1.108498894701 109.38656386 238.74128722
H 3 2 1 1.021279427711 116.67690944 179.66525032
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.673949697724 0.00000000 0.00000000
N 2 1 0 2.635862635655 115.56393974 0.00000000
C 1 2 3 2.699795378607 127.34073012 359.84620129
C 4 1 2 2.723406939677 111.07425989 0.73612440
C 3 2 1 2.594379591699 122.04519960 359.78951776
N 5 4 1 2.621932438793 131.34235335 180.49734116
C 7 5 4 2.582994392873 105.78908557 178.87867424
N 8 7 5 2.525122983717 113.68463011 359.73844959
H 7 5 4 3.954589307693 154.77144788 11.67453903
O 2 1 3 2.311972430977 122.07439727 179.91107446
O 4 1 2 2.328463398371 122.38705858 180.88571696
C 10 7 5 2.089502101306 41.04310060 335.07209708
C 1 2 3 2.758711647180 115.02370774 180.25726224
H 8 7 5 2.075541709250 121.37486421 179.90823521
H 14 1 2 2.092903031350 110.38886937 59.57424058
H 14 1 2 2.092661877335 110.30922307 300.62165648
H 14 1 2 2.085735839383 107.21743520 180.05125803
H 13 10 7 2.088832955562 110.09605596 120.45921443
H 13 10 7 2.094759330740 109.38656386 238.74128722
H 3 2 1 1.929938424582 116.67690944 179.66525032
---------------------
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 H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1}
Group 4 Type O : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1}
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 9H basis set group => 3
Atom 10O basis set group => 4
Atom 11O basis set group => 4
Atom 12C basis set group => 2
Atom 13C basis set group => 2
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
Atom 19H basis set group => 3
Atom 20H basis set group => 3
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 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 H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
Group 4 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
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 9H basis set group => 3
Atom 10O basis set group => 4
Atom 11O basis set group => 4
Atom 12C basis set group => 2
Atom 13C basis set group => 2
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
Atom 19H basis set group => 3
Atom 20H basis set group => 3
---------------------------------
AUXILIARY/C BASIS SET INFORMATION
---------------------------------
There are 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 H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
Group 4 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
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 9H basis set group => 3
Atom 10O basis set group => 4
Atom 11O basis set group => 4
Atom 12C basis set group => 2
Atom 13C basis set group => 2
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
Atom 19H basis set group => 3
Atom 20H basis set group => 3
----------------------------------
AUXILIARY/JK BASIS SET INFORMATION
----------------------------------
There are 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 H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
Group 4 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
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 9H basis set group => 3
Atom 10O basis set group => 4
Atom 11O basis set group => 4
Atom 12C basis set group => 2
Atom 13C basis set group => 2
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
Atom 19H basis set group => 3
Atom 20H basis set group => 3
---------------------------------
AUXILIARY/X BASIS SET INFORMATION
---------------------------------
There are 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 H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
Group 4 Type O : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
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 9H basis set group => 3
Atom 10O basis set group => 4
Atom 11O basis set group => 4
Atom 12C basis set group => 2
Atom 13C basis set group => 2
Atom 14H basis set group => 3
Atom 15H basis set group => 3
Atom 16H basis set group => 3
Atom 17H basis set group => 3
Atom 18H basis set group => 3
Atom 19H basis set group => 3
Atom 20H basis set group => 3
------------------------------------------------------------------------------
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 ... 1449
Number of shells ... 445
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 ... 7449
# of shells in Aux-J ... 1667
Maximum angular momentum in Aux-J ... 5
Auxiliary J/K fitting basis ... AVAILABLE
# of basis functions in Aux-JK ... 7449
# of shells in Aux-JK ... 1667
Maximum angular momentum in Aux-JK ... 5
Auxiliary Correlation fitting basis ... AVAILABLE
# of basis functions in Aux-C ... 7449
# of shells in Aux-C ... 1667
Maximum angular momentum in Aux-C ... 5
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 445
=> 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 ... 99235
Shell pairs after pre-screening ... 63199
Total number of primitive shell pairs ... 189778
Primitive shell pairs kept ... 93926
la=0 lb=0: 8536 shell pairs
la=1 lb=0: 14329 shell pairs
la=1 lb=1: 6082 shell pairs
la=2 lb=0: 8920 shell pairs
la=2 lb=1: 7595 shell pairs
la=2 lb=2: 2409 shell pairs
la=3 lb=0: 4537 shell pairs
la=3 lb=1: 3910 shell pairs
la=3 lb=2: 2430 shell pairs
la=3 lb=3: 658 shell pairs
la=4 lb=0: 1401 shell pairs
la=4 lb=1: 1176 shell pairs
la=4 lb=2: 749 shell pairs
la=4 lb=3: 397 shell pairs
la=4 lb=4: 70 shell pairs
Checking whether 4 symmetric matrices of dimension 1449 fit in memory
:Max Core in MB = 4096.00
MB in use = 85.23
MB left = 4010.77
MB needed = 32.06
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 8.3 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 9.3 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 8.9 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 806.396234285921 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 8.198e-06
Time for diagonalization ... 1.032 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.410 sec
Total time needed ... 2.039 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 ... 108707
Total number of batches ... 1710
Average number of points per batch ... 63
Average number of grid points per atom ... 5177
Grids setup in 2.1 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 35.6 seconds
Maximum memory used throughout the entire STARTUP-calculation: 718.1 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 .... 7449
General Settings:
Integral files IntName .... orca_sscc
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 94
Basis Dimension Dim .... 1449
Nuclear Repulsion ENuc .... 806.3962342859 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 ( 7.2 sec)
Making the grid ... done ( 0.6 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 4.6 sec)
promolecular density results
# of electrons = 93.997632469
EX = -80.672462593
EC = -3.191668151
EX+EC = -83.864130744
Transforming the Hamiltonian ... done ( 0.4 sec)
Diagonalizing the Hamiltonian ... done ( 1.0 sec)
Back transforming the eigenvectors ... done ( 0.2 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 14.2 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
Finished Guess after 15.5 sec
Maximum memory used throughout the entire GUESS-calculation: 346.9 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 -640.2871861293928077 0.00e+00 3.18e-04 5.70e-02 3.04e-01 0.700 95.1
2 -640.4662409583125964 -1.79e-01 1.96e-04 2.05e-02 8.12e-02 0.700 85.8
***Turning on AO-DIIS***
3 -640.5129603691731290 -4.67e-02 9.23e-05 7.84e-03 3.29e-02 0.700 82.6
4 -640.5494430077332026 -3.65e-02 1.66e-04 2.63e-02 2.51e-02 0.000 73.7
5 -640.6345476895058937 -8.51e-02 4.95e-05 4.52e-03 1.07e-02 0.000 77.0
6 -640.6355950610169430 -1.05e-03 2.60e-05 2.59e-03 4.24e-03 0.000 71.8
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
7 -640.6356969443373828 -1.02e-04 1.36e-05 2.37e-03 1.68e-03 71.0
*** Restarting incremental Fock matrix formation ***
8 -640.6357154336159283 -1.85e-05 1.24e-05 1.86e-03 1.50e-04 85.5
9 -640.6357149283277295 5.05e-07 3.69e-06 5.16e-04 2.81e-04 64.6
10 -640.6357172613733155 -2.33e-06 4.51e-06 5.51e-04 2.16e-04 62.6
11 -640.6357158970644150 1.36e-06 1.07e-06 1.29e-04 2.41e-04 63.1
12 -640.6357179735299496 -2.08e-06 2.05e-06 2.15e-04 4.01e-05 59.9
13 -640.6357185468108355 -5.73e-07 6.64e-07 6.59e-05 5.37e-05 61.2
14 -640.6357179193779530 6.27e-07 8.37e-07 8.97e-05 2.14e-05 58.9
15 -640.6357175754627633 3.44e-07 4.44e-07 5.63e-05 3.14e-05 57.7
16 -640.6357181970885222 -6.22e-07 3.58e-07 3.89e-05 6.13e-06 56.5
17 -640.6357183323867730 -1.35e-07 1.74e-07 2.00e-05 1.23e-05 53.9
18 -640.6357177057340095 6.27e-07 4.21e-07 4.06e-05 2.68e-06 53.4
19 -640.6357178925687776 -1.87e-07 1.79e-07 1.86e-05 5.51e-06 55.1
20 -640.6357180222288434 -1.30e-07 5.73e-07 6.26e-05 1.08e-06 51.6
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 20 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -640.63571775815342 Eh -17432.58414 eV
Components:
Nuclear Repulsion : 806.39623428592051 Eh 21943.15710 eV
Electronic Energy : -1447.03195204407393 Eh -39375.74124 eV
One Electron Energy: -2471.65063992027899 Eh -67257.03319 eV
Two Electron Energy: 1024.61868787620506 Eh 27881.29195 eV
Virial components:
Potential Energy : -1278.41008401675958 Eh -34787.30694 eV
Kinetic Energy : 637.77436625860616 Eh 17354.72280 eV
Virial Ratio : 2.00448646363185
DFT components:
N(Alpha) : 47.000106409336 electrons
N(Beta) : 47.000106409336 electrons
N(Total) : 94.000212818672 electrons
E(X) : -81.924929906783 Eh
E(C) : -3.188461622722 Eh
E(XC) : -85.113391529505 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.2966e-07 Tolerance : 1.0000e-08
Last MAX-Density change ... 6.2571e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 5.7344e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 1.6830e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.0816e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 6.0984e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -18.733944 -509.7765
1 2.0000 -18.729831 -509.6646
2 2.0000 -14.077839 -383.0775
3 2.0000 -14.051224 -382.3532
4 2.0000 -14.049766 -382.3136
5 2.0000 -13.998580 -380.9207
6 2.0000 -10.025111 -272.7971
7 2.0000 -10.004653 -272.2404
8 2.0000 -9.972543 -271.3667
9 2.0000 -9.969957 -271.2963
10 2.0000 -9.949356 -270.7357
11 2.0000 -9.937155 -270.4037
12 2.0000 -9.917790 -269.8768
13 2.0000 -0.988112 -26.8879
14 2.0000 -0.966293 -26.2942
15 2.0000 -0.955810 -26.0089
16 2.0000 -0.892192 -24.2778
17 2.0000 -0.859010 -23.3749
18 2.0000 -0.832513 -22.6538
19 2.0000 -0.722867 -19.6702
20 2.0000 -0.674877 -18.3643
21 2.0000 -0.659760 -17.9530
22 2.0000 -0.610469 -16.6117
23 2.0000 -0.590993 -16.0817
24 2.0000 -0.569718 -15.5028
25 2.0000 -0.532421 -14.4879
26 2.0000 -0.502141 -13.6640
27 2.0000 -0.481414 -13.0999
28 2.0000 -0.458450 -12.4751
29 2.0000 -0.434771 -11.8307
30 2.0000 -0.432675 -11.7737
31 2.0000 -0.419896 -11.4260
32 2.0000 -0.409832 -11.1521
33 2.0000 -0.391579 -10.6554
34 2.0000 -0.387289 -10.5387
35 2.0000 -0.385050 -10.4778
36 2.0000 -0.380149 -10.3444
37 2.0000 -0.369758 -10.0616
38 2.0000 -0.352970 -9.6048
39 2.0000 -0.348750 -9.4900
40 2.0000 -0.302896 -8.2422
41 2.0000 -0.270354 -7.3567
42 2.0000 -0.261519 -7.1163
43 2.0000 -0.253064 -6.8862
44 2.0000 -0.243400 -6.6233
45 2.0000 -0.227411 -6.1882
46 2.0000 -0.207887 -5.6569
47 0.0000 -0.076992 -2.0951
48 0.0000 -0.029535 -0.8037
49 0.0000 -0.022790 -0.6202
50 0.0000 -0.021555 -0.5865
51 0.0000 -0.008716 -0.2372
52 0.0000 0.000746 0.0203
53 0.0000 0.011274 0.3068
54 0.0000 0.018724 0.5095
55 0.0000 0.027198 0.7401
56 0.0000 0.038567 1.0495
57 0.0000 0.041362 1.1255
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 N : -0.252958
1 C : 0.490561
2 N : -0.286095
3 C : 0.429759
4 C : 0.010645
5 C : 0.254807
6 N : -0.072585
7 C : 0.046398
8 N : -0.367020
9 H : 0.097563
10 O : -0.453332
11 O : -0.471311
12 C : -0.196961
13 C : -0.233380
14 H : 0.119494
15 H : 0.129121
16 H : 0.129656
17 H : 0.120376
18 H : 0.137378
19 H : 0.137314
20 H : 0.230570
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 N s : 3.488802 s : 3.488802
pz : 1.499953 p : 3.624063
px : 1.079133
py : 1.044977
dz2 : 0.010849 d : 0.131622
dxz : 0.023090
dyz : 0.016187
dx2y2 : 0.045550
dxy : 0.035945
f0 : 0.001341 f : 0.008015
f+1 : 0.000881
f-1 : 0.000898
f+2 : 0.000690
f-2 : 0.000820
f+3 : 0.002370
f-3 : 0.001015
g0 : 0.000017 g : 0.000456
g+1 : 0.000031
g-1 : 0.000029
g+2 : 0.000033
g-2 : 0.000031
g+3 : 0.000008
g-3 : 0.000069
g+4 : 0.000119
g-4 : 0.000119
1 C s : 2.950810 s : 2.950810
pz : 0.843271 p : 2.326431
px : 0.739770
py : 0.743390
dz2 : 0.010345 d : 0.210549
dxz : 0.061622
dyz : 0.037802
dx2y2 : 0.053281
dxy : 0.047499
f0 : 0.002449 f : 0.020062
f+1 : 0.001773
f-1 : 0.001373
f+2 : 0.002380
f-2 : 0.002643
f+3 : 0.006659
f-3 : 0.002785
g0 : 0.000064 g : 0.001587
g+1 : 0.000157
g-1 : 0.000098
g+2 : 0.000117
g-2 : 0.000123
g+3 : 0.000034
g-3 : 0.000207
g+4 : 0.000399
g-4 : 0.000388
2 N s : 3.469959 s : 3.469959
pz : 1.545291 p : 3.722214
px : 1.052427
py : 1.124495
dz2 : 0.009115 d : 0.087004
dxz : 0.021421
dyz : 0.005948
dx2y2 : 0.031589
dxy : 0.018932
f0 : 0.001200 f : 0.006473
f+1 : 0.000919
f-1 : 0.000853
f+2 : 0.000351
f-2 : 0.000773
f+3 : 0.001540
f-3 : 0.000837
g0 : 0.000016 g : 0.000445
g+1 : 0.000037
g-1 : 0.000013
g+2 : 0.000028
g-2 : 0.000028
g+3 : 0.000009
g-3 : 0.000065
g+4 : 0.000130
g-4 : 0.000118
3 C s : 3.005062 s : 3.005062
pz : 0.825187 p : 2.366275
px : 0.764890
py : 0.776198
dz2 : 0.008626 d : 0.180493
dxz : 0.026394
dyz : 0.056239
dx2y2 : 0.013198
dxy : 0.076035
f0 : 0.002160 f : 0.017040
f+1 : 0.001067
f-1 : 0.001574
f+2 : 0.002143
f-2 : 0.001792
f+3 : 0.005740
f-3 : 0.002562
g0 : 0.000050 g : 0.001370
g+1 : 0.000055
g-1 : 0.000156
g+2 : 0.000111
g-2 : 0.000086
g+3 : 0.000016
g-3 : 0.000192
g+4 : 0.000338
g-4 : 0.000366
4 C s : 3.183299 s : 3.183299
pz : 1.099837 p : 2.688595
px : 0.729825
py : 0.858934
dz2 : 0.009060 d : 0.101957
dxz : 0.036415
dyz : 0.020453
dx2y2 : 0.020841
dxy : 0.015188
f0 : 0.002279 f : 0.014769
f+1 : 0.001604
f-1 : 0.001035
f+2 : 0.002220
f-2 : 0.000828
f+3 : 0.003866
f-3 : 0.002937
g0 : 0.000032 g : 0.000736
g+1 : 0.000074
g-1 : 0.000038
g+2 : 0.000068
g-2 : 0.000036
g+3 : 0.000057
g-3 : 0.000073
g+4 : 0.000176
g-4 : 0.000180
5 C s : 3.054085 s : 3.054085
pz : 0.945044 p : 2.554009
px : 0.760110
py : 0.848855
dz2 : 0.005919 d : 0.118843
dxz : 0.046285
dyz : 0.029711
dx2y2 : 0.029750
dxy : 0.007179
f0 : 0.002516 f : 0.017260
f+1 : 0.001885
f-1 : 0.001104
f+2 : 0.002296
f-2 : 0.001677
f+3 : 0.005688
f-3 : 0.002095
g0 : 0.000041 g : 0.000995
g+1 : 0.000113
g-1 : 0.000060
g+2 : 0.000076
g-2 : 0.000071
g+3 : 0.000017
g-3 : 0.000140
g+4 : 0.000232
g-4 : 0.000246
6 N s : 3.394434 s : 3.394434
pz : 1.421060 p : 3.521166
px : 1.065837
py : 1.034269
dz2 : 0.011019 d : 0.147108
dxz : 0.028645
dyz : 0.024643
dx2y2 : 0.044060
dxy : 0.038740
f0 : 0.001395 f : 0.009351
f+1 : 0.000879
f-1 : 0.001050
f+2 : 0.001227
f-2 : 0.000824
f+3 : 0.001090
f-3 : 0.002887
g0 : 0.000022 g : 0.000526
g+1 : 0.000043
g-1 : 0.000045
g+2 : 0.000038
g-2 : 0.000033
g+3 : 0.000073
g-3 : 0.000013
g+4 : 0.000132
g-4 : 0.000126
7 C s : 3.083733 s : 3.083733
pz : 0.947473 p : 2.701232
px : 0.964975
py : 0.788784
dz2 : 0.006314 d : 0.152879
dxz : 0.014069
dyz : 0.040019
dx2y2 : 0.062575
dxy : 0.029901
f0 : 0.001978 f : 0.014812
f+1 : 0.001418
f-1 : 0.001221
f+2 : 0.000655
f-2 : 0.002498
f+3 : 0.003232
f-3 : 0.003809
g0 : 0.000039 g : 0.000947
g+1 : 0.000042
g-1 : 0.000098
g+2 : 0.000060
g-2 : 0.000089
g+3 : 0.000110
g-3 : 0.000031
g+4 : 0.000231
g-4 : 0.000246
8 N s : 3.683709 s : 3.683709
pz : 1.210946 p : 3.607511
px : 1.012215
py : 1.384350
dz2 : 0.007411 d : 0.069264
dxz : 0.015475
dyz : 0.013746
dx2y2 : 0.012923
dxy : 0.019710
f0 : 0.000992 f : 0.006152
f+1 : 0.000623
f-1 : 0.000489
f+2 : 0.000333
f-2 : 0.001234
f+3 : 0.001264
f-3 : 0.001217
g0 : 0.000022 g : 0.000384
g+1 : 0.000032
g-1 : 0.000041
g+2 : 0.000014
g-2 : 0.000038
g+3 : 0.000027
g-3 : 0.000043
g+4 : 0.000081
g-4 : 0.000087
9 H s : 0.859863 s : 0.859863
pz : 0.015126 p : 0.038270
px : 0.011332
py : 0.011812
dz2 : 0.000369 d : 0.004268
dxz : 0.001638
dyz : 0.000124
dx2y2 : 0.000459
dxy : 0.001678
f0 : 0.000005 f : 0.000035
f+1 : 0.000005
f-1 : 0.000001
f+2 : 0.000008
f-2 : 0.000002
f+3 : 0.000002
f-3 : 0.000013
10 O s : 3.897263 s : 3.897263
pz : 1.467020 p : 4.516332
px : 1.369342
py : 1.679970
dz2 : 0.003898 d : 0.036548
dxz : 0.012066
dyz : 0.002915
dx2y2 : 0.008859
dxy : 0.008811
f0 : 0.000386 f : 0.002978
f+1 : 0.000267
f-1 : 0.000096
f+2 : 0.000375
f-2 : 0.000474
f+3 : 0.000850
f-3 : 0.000530
g0 : 0.000012 g : 0.000210
g+1 : 0.000037
g-1 : 0.000008
g+2 : 0.000014
g-2 : 0.000016
g+3 : 0.000007
g-3 : 0.000036
g+4 : 0.000047
g-4 : 0.000032
11 O s : 3.891493 s : 3.891493
pz : 1.459188 p : 4.538639
px : 1.777565
py : 1.301886
dz2 : 0.004185 d : 0.038027
dxz : 0.000471
dyz : 0.014074
dx2y2 : 0.011060
dxy : 0.008237
f0 : 0.000407 f : 0.002943
f+1 : 0.000062
f-1 : 0.000253
f+2 : 0.000756
f-2 : 0.000042
f+3 : 0.000919
f-3 : 0.000504
g0 : 0.000009 g : 0.000210
g+1 : 0.000001
g-1 : 0.000048
g+2 : 0.000018
g-2 : 0.000008
g+3 : 0.000002
g-3 : 0.000039
g+4 : 0.000033
g-4 : 0.000052
12 C s : 3.279743 s : 3.279743
pz : 1.061281 p : 2.822712
px : 0.965800
py : 0.795632
dz2 : 0.015125 d : 0.087076
dxz : 0.005902
dyz : 0.031058
dx2y2 : 0.022240
dxy : 0.012751
f0 : 0.000992 f : 0.006855
f+1 : 0.000595
f-1 : 0.000980
f+2 : 0.000576
f-2 : 0.001141
f+3 : 0.001266
f-3 : 0.001303
g0 : 0.000070 g : 0.000575
g+1 : 0.000041
g-1 : 0.000097
g+2 : 0.000057
g-2 : 0.000055
g+3 : 0.000064
g-3 : 0.000008
g+4 : 0.000093
g-4 : 0.000090
13 C s : 3.299808 s : 3.299808
pz : 1.063694 p : 2.836671
px : 0.827036
py : 0.945942
dz2 : 0.011068 d : 0.088978
dxz : 0.035384
dyz : 0.008274
dx2y2 : 0.019965
dxy : 0.014286
f0 : 0.000882 f : 0.007341
f+1 : 0.001110
f-1 : 0.000652
f+2 : 0.000406
f-2 : 0.001459
f+3 : 0.001625
f-3 : 0.001206
g0 : 0.000056 g : 0.000583
g+1 : 0.000105
g-1 : 0.000031
g+2 : 0.000065
g-2 : 0.000080
g+3 : 0.000008
g-3 : 0.000052
g+4 : 0.000089
g-4 : 0.000096
14 H s : 0.837134 s : 0.837134
pz : 0.017135 p : 0.039802
px : 0.015438
py : 0.007229
dz2 : 0.000313 d : 0.003551
dxz : 0.001298
dyz : 0.000069
dx2y2 : 0.000627
dxy : 0.001243
f0 : 0.000006 f : 0.000019
f+1 : 0.000001
f-1 : 0.000001
f+2 : 0.000007
f-2 : 0.000001
f+3 : -0.000000
f-3 : 0.000003
15 H s : 0.827912 s : 0.827912
pz : 0.013609 p : 0.038655
px : 0.009514
py : 0.015531
dz2 : 0.001384 d : 0.004279
dxz : 0.000704
dyz : 0.001205
dx2y2 : 0.000464
dxy : 0.000521
f0 : 0.000013 f : 0.000034
f+1 : 0.000002
f-1 : 0.000005
f+2 : 0.000004
f-2 : 0.000007
f+3 : 0.000001
f-3 : 0.000001
16 H s : 0.827639 s : 0.827639
pz : 0.013843 p : 0.038403
px : 0.009168
py : 0.015391
dz2 : 0.001574 d : 0.004269
dxz : 0.000402
dyz : 0.000750
dx2y2 : 0.000731
dxy : 0.000811
f0 : 0.000010 f : 0.000033
f+1 : 0.000005
f-1 : 0.000002
f+2 : 0.000004
f-2 : 0.000007
f+3 : 0.000004
f-3 : 0.000002
17 H s : 0.830059 s : 0.830059
pz : 0.015101 p : 0.044894
px : 0.018482
py : 0.011311
dz2 : 0.000310 d : 0.004635
dxz : 0.000305
dyz : 0.001563
dx2y2 : 0.001005
dxy : 0.001452
f0 : 0.000006 f : 0.000036
f+1 : 0.000002
f-1 : 0.000004
f+2 : 0.000006
f-2 : 0.000005
f+3 : 0.000009
f-3 : 0.000005
18 H s : 0.820549 s : 0.820549
pz : 0.012168 p : 0.037785
px : 0.015878
py : 0.009739
dz2 : 0.001433 d : 0.004253
dxz : 0.000557
dyz : 0.000450
dx2y2 : 0.001080
dxy : 0.000734
f0 : 0.000006 f : 0.000034
f+1 : 0.000002
f-1 : 0.000008
f+2 : 0.000005
f-2 : 0.000004
f+3 : 0.000002
f-3 : 0.000007
19 H s : 0.821031 s : 0.821031
pz : 0.014641 p : 0.037433
px : 0.013945
py : 0.008847
dz2 : 0.001193 d : 0.004189
dxz : 0.001396
dyz : 0.000990
dx2y2 : 0.000338
dxy : 0.000272
f0 : 0.000012 f : 0.000033
f+1 : 0.000008
f-1 : 0.000003
f+2 : 0.000005
f-2 : 0.000004
f+3 : 0.000000
f-3 : 0.000001
20 H s : 0.699018 s : 0.699018
pz : 0.027827 p : 0.063658
px : 0.012736
py : 0.023094
dz2 : 0.000594 d : 0.006653
dxz : 0.000128
dyz : 0.002730
dx2y2 : 0.001374
dxy : 0.001827
f0 : 0.000020 f : 0.000101
f+1 : 0.000002
f-1 : 0.000013
f+2 : 0.000031
f-2 : 0.000002
f+3 : 0.000024
f-3 : 0.000009
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 N : 0.232734
1 C : -0.563200
2 N : 0.464960
3 C : -0.486862
4 C : -0.121172
5 C : -0.289179
6 N : 0.221221
7 C : -0.075685
8 N : 0.223158
9 H : -0.063287
10 O : 0.224044
11 O : 0.216272
12 C : 0.286112
13 C : 0.264789
14 H : -0.073629
15 H : -0.062466
16 H : -0.062662
17 H : -0.081696
18 H : -0.058441
19 H : -0.056788
20 H : -0.138221
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 N s : 2.759089 s : 2.759089
pz : 1.230049 p : 3.430429
px : 1.099153
py : 1.101226
dz2 : 0.047932 d : 0.530898
dxz : 0.084292
dyz : 0.072132
dx2y2 : 0.172012
dxy : 0.154531
f0 : 0.004109 f : 0.044267
f+1 : 0.002911
f-1 : 0.003219
f+2 : 0.005114
f-2 : 0.005836
f+3 : 0.017228
f-3 : 0.005849
g0 : 0.000113 g : 0.002583
g+1 : 0.000287
g-1 : 0.000286
g+2 : 0.000279
g-2 : 0.000287
g+3 : 0.000084
g-3 : 0.000267
g+4 : 0.000485
g-4 : 0.000494
1 C s : 2.575857 s : 2.575857
pz : 0.745951 p : 2.589243
px : 0.958606
py : 0.884686
dz2 : 0.096645 d : 1.199698
dxz : 0.218656
dyz : 0.157130
dx2y2 : 0.373764
dxy : 0.353505
f0 : 0.009526 f : 0.184352
f+1 : 0.013424
f-1 : 0.009484
f+2 : 0.024235
f-2 : 0.026959
f+3 : 0.067079
f-3 : 0.033645
g0 : 0.000774 g : 0.014050
g+1 : 0.002345
g-1 : 0.001260
g+2 : 0.001573
g-2 : 0.001549
g+3 : 0.000322
g-3 : 0.001002
g+4 : 0.003016
g-4 : 0.002209
2 N s : 2.710580 s : 2.710580
pz : 1.210778 p : 3.376638
px : 1.093436
py : 1.072423
dz2 : 0.037490 d : 0.409555
dxz : 0.087805
dyz : 0.023281
dx2y2 : 0.142766
dxy : 0.118213
f0 : 0.003399 f : 0.035982
f+1 : 0.003216
f-1 : 0.002328
f+2 : 0.002587
f-2 : 0.006248
f+3 : 0.012578
f-3 : 0.005626
g0 : 0.000107 g : 0.002286
g+1 : 0.000382
g-1 : 0.000143
g+2 : 0.000275
g-2 : 0.000274
g+3 : 0.000063
g-3 : 0.000289
g+4 : 0.000504
g-4 : 0.000249
3 C s : 2.589001 s : 2.589001
pz : 0.731881 p : 2.616320
px : 0.890804
py : 0.993636
dz2 : 0.086378 d : 1.112363
dxz : 0.117298
dyz : 0.225527
dx2y2 : 0.281674
dxy : 0.401486
f0 : 0.008690 f : 0.156769
f+1 : 0.006578
f-1 : 0.013509
f+2 : 0.025366
f-2 : 0.015296
f+3 : 0.058796
f-3 : 0.028534
g0 : 0.000577 g : 0.012409
g+1 : 0.000632
g-1 : 0.002427
g+2 : 0.001265
g-2 : 0.001368
g+3 : 0.000156
g-3 : 0.000981
g+4 : 0.001984
g-4 : 0.003017
4 C s : 2.563630 s : 2.563630
pz : 0.884435 p : 2.735125
px : 0.882492
py : 0.968198
dz2 : 0.071271 d : 0.717903
dxz : 0.128571
dyz : 0.088745
dx2y2 : 0.225155
dxy : 0.204162
f0 : 0.007045 f : 0.098779
f+1 : 0.008425
f-1 : 0.005078
f+2 : 0.020220
f-2 : 0.006448
f+3 : 0.029361
f-3 : 0.022202
g0 : 0.000292 g : 0.005736
g+1 : 0.000829
g-1 : 0.000418
g+2 : 0.000717
g-2 : 0.000448
g+3 : 0.000453
g-3 : 0.000264
g+4 : 0.000989
g-4 : 0.001327
5 C s : 2.562426 s : 2.562426
pz : 0.791719 p : 2.653096
px : 0.905534
py : 0.955842
dz2 : 0.080668 d : 0.936956
dxz : 0.179274
dyz : 0.130936
dx2y2 : 0.265272
dxy : 0.280806
f0 : 0.007652 f : 0.128880
f+1 : 0.010542
f-1 : 0.005977
f+2 : 0.020087
f-2 : 0.016836
f+3 : 0.047797
f-3 : 0.019989
g0 : 0.000398 g : 0.007822
g+1 : 0.001304
g-1 : 0.000691
g+2 : 0.000865
g-2 : 0.000826
g+3 : 0.000198
g-3 : 0.000534
g+4 : 0.001710
g-4 : 0.001296
6 N s : 2.731715 s : 2.731715
pz : 1.167219 p : 3.375945
px : 1.102921
py : 1.105805
dz2 : 0.047646 d : 0.612745
dxz : 0.109628
dyz : 0.098892
dx2y2 : 0.178564
dxy : 0.178016
f0 : 0.003612 f : 0.055188
f+1 : 0.003074
f-1 : 0.003750
f+2 : 0.009797
f-2 : 0.006616
f+3 : 0.006861
f-3 : 0.021478
g0 : 0.000131 g : 0.003185
g+1 : 0.000438
g-1 : 0.000372
g+2 : 0.000362
g-2 : 0.000309
g+3 : 0.000196
g-3 : 0.000162
g+4 : 0.000795
g-4 : 0.000421
7 C s : 2.591367 s : 2.591367
pz : 0.783523 p : 2.626843
px : 0.946772
py : 0.896548
dz2 : 0.064835 d : 0.740089
dxz : 0.047426
dyz : 0.157836
dx2y2 : 0.284030
dxy : 0.185962
f0 : 0.006019 f : 0.110669
f+1 : 0.006514
f-1 : 0.007899
f+2 : 0.005853
f-2 : 0.023612
f+3 : 0.026826
f-3 : 0.033947
g0 : 0.000354 g : 0.006717
g+1 : 0.000392
g-1 : 0.001281
g+2 : 0.000676
g-2 : 0.000912
g+3 : 0.000401
g-3 : 0.000183
g+4 : 0.001126
g-4 : 0.001393
8 N s : 2.921419 s : 2.921419
pz : 1.046896 p : 3.459995
px : 1.085548
py : 1.327552
dz2 : 0.032839 d : 0.348648
dxz : 0.080432
dyz : 0.026925
dx2y2 : 0.099314
dxy : 0.109138
f0 : 0.002715 f : 0.044286
f+1 : 0.002766
f-1 : 0.002346
f+2 : 0.002143
f-2 : 0.009756
f+3 : 0.013468
f-3 : 0.011093
g0 : 0.000115 g : 0.002493
g+1 : 0.000392
g-1 : 0.000130
g+2 : 0.000157
g-2 : 0.000265
g+3 : 0.000186
g-3 : 0.000163
g+4 : 0.000541
g-4 : 0.000545
9 H s : 0.778123 s : 0.778123
pz : 0.067582 p : 0.224235
px : 0.106232
py : 0.050421
dz2 : 0.005472 d : 0.059311
dxz : 0.021751
dyz : 0.000810
dx2y2 : 0.011986
dxy : 0.019292
f0 : 0.000197 f : 0.001618
f+1 : 0.000250
f-1 : 0.000031
f+2 : 0.000351
f-2 : 0.000042
f+3 : 0.000272
f-3 : 0.000475
10 O s : 3.274845 s : 3.274845
pz : 1.341682 p : 4.338821
px : 1.468322
py : 1.528817
dz2 : 0.015450 d : 0.143512
dxz : 0.033257
dyz : 0.007199
dx2y2 : 0.044584
dxy : 0.043023
f0 : 0.001683 f : 0.017138
f+1 : 0.001857
f-1 : 0.000654
f+2 : 0.001564
f-2 : 0.002011
f+3 : 0.005707
f-3 : 0.003662
g0 : 0.000083 g : 0.001641
g+1 : 0.000204
g-1 : 0.000048
g+2 : 0.000106
g-2 : 0.000122
g+3 : 0.000063
g-3 : 0.000210
g+4 : 0.000514
g-4 : 0.000293
11 O s : 3.276201 s : 3.276201
pz : 1.330924 p : 4.340902
px : 1.551133
py : 1.458845
dz2 : 0.015726 d : 0.148274
dxz : 0.001002
dyz : 0.036135
dx2y2 : 0.045379
dxy : 0.050032
f0 : 0.001656 f : 0.016783
f+1 : 0.000441
f-1 : 0.001928
f+2 : 0.002872
f-2 : 0.000190
f+3 : 0.006364
f-3 : 0.003332
g0 : 0.000064 g : 0.001569
g+1 : 0.000004
g-1 : 0.000240
g+2 : 0.000135
g-2 : 0.000076
g+3 : 0.000028
g-3 : 0.000196
g+4 : 0.000270
g-4 : 0.000556
12 C s : 2.537571 s : 2.537571
pz : 0.948688 p : 2.680512
px : 0.914755
py : 0.817068
dz2 : 0.080551 d : 0.436166
dxz : 0.026219
dyz : 0.128731
dx2y2 : 0.117439
dxy : 0.083226
f0 : 0.006926 f : 0.057572
f+1 : 0.004967
f-1 : 0.007333
f+2 : 0.005693
f-2 : 0.010085
f+3 : 0.012341
f-3 : 0.010228
g0 : 0.000122 g : 0.002067
g+1 : 0.000110
g-1 : 0.000284
g+2 : 0.000143
g-2 : 0.000218
g+3 : 0.000334
g-3 : 0.000070
g+4 : 0.000449
g-4 : 0.000338
13 C s : 2.535322 s : 2.535322
pz : 0.947729 p : 2.683164
px : 0.827352
py : 0.908083
dz2 : 0.072202 d : 0.455561
dxz : 0.140205
dyz : 0.030077
dx2y2 : 0.113256
dxy : 0.099822
f0 : 0.006317 f : 0.059072
f+1 : 0.007520
f-1 : 0.005672
f+2 : 0.004105
f-2 : 0.011051
f+3 : 0.012008
f-3 : 0.012399
g0 : 0.000097 g : 0.002093
g+1 : 0.000264
g-1 : 0.000177
g+2 : 0.000136
g-2 : 0.000214
g+3 : 0.000018
g-3 : 0.000329
g+4 : 0.000428
g-4 : 0.000431
14 H s : 0.803374 s : 0.803374
pz : 0.066477 p : 0.212494
px : 0.107341
py : 0.038676
dz2 : 0.004580 d : 0.056154
dxz : 0.019848
dyz : 0.000545
dx2y2 : 0.013752
dxy : 0.017430
f0 : 0.000214 f : 0.001608
f+1 : 0.000176
f-1 : 0.000030
f+2 : 0.000366
f-2 : 0.000040
f+3 : 0.000329
f-3 : 0.000453
15 H s : 0.775888 s : 0.775888
pz : 0.101133 p : 0.225637
px : 0.061978
py : 0.062525
dz2 : 0.019508 d : 0.059332
dxz : 0.014447
dyz : 0.014948
dx2y2 : 0.004827
dxy : 0.005603
f0 : 0.000505 f : 0.001610
f+1 : 0.000322
f-1 : 0.000221
f+2 : 0.000220
f-2 : 0.000269
f+3 : 0.000040
f-3 : 0.000032
16 H s : 0.775886 s : 0.775886
pz : 0.090277 p : 0.225803
px : 0.070375
py : 0.065151
dz2 : 0.019478 d : 0.059362
dxz : 0.011722
dyz : 0.009674
dx2y2 : 0.008798
dxy : 0.009690
f0 : 0.000365 f : 0.001611
f+1 : 0.000340
f-1 : 0.000091
f+2 : 0.000292
f-2 : 0.000290
f+3 : 0.000139
f-3 : 0.000094
17 H s : 0.762759 s : 0.762759
pz : 0.068170 p : 0.255780
px : 0.081778
py : 0.105832
dz2 : 0.005013 d : 0.061521
dxz : 0.002523
dyz : 0.020377
dx2y2 : 0.015583
dxy : 0.018025
f0 : 0.000218 f : 0.001637
f+1 : 0.000042
f-1 : 0.000210
f+2 : 0.000264
f-2 : 0.000143
f+3 : 0.000406
f-3 : 0.000354
18 H s : 0.768046 s : 0.768046
pz : 0.085103 p : 0.229208
px : 0.072304
py : 0.071800
dz2 : 0.017985 d : 0.059573
dxz : 0.007978
dyz : 0.011338
dx2y2 : 0.011898
dxy : 0.010374
f0 : 0.000249 f : 0.001615
f+1 : 0.000105
f-1 : 0.000368
f+2 : 0.000293
f-2 : 0.000253
f+3 : 0.000121
f-3 : 0.000226
19 H s : 0.774275 s : 0.774275
pz : 0.105716 p : 0.222184
px : 0.060559
py : 0.055910
dz2 : 0.018757 d : 0.058737
dxz : 0.017343
dyz : 0.016304
dx2y2 : 0.003333
dxy : 0.003000
f0 : 0.000516 f : 0.001592
f+1 : 0.000327
f-1 : 0.000377
f+2 : 0.000179
f-2 : 0.000166
f+3 : 0.000007
f-3 : 0.000020
20 H s : 0.697891 s : 0.697891
pz : 0.107706 p : 0.322220
px : 0.060373
py : 0.154141
dz2 : 0.008808 d : 0.113073
dxz : 0.000870
dyz : 0.044271
dx2y2 : 0.026176
dxy : 0.032948
f0 : 0.000751 f : 0.005037
f+1 : 0.000088
f-1 : 0.000596
f+2 : 0.001263
f-2 : 0.000086
f+3 : 0.001310
f-3 : 0.000942
*****************************
* 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 7.2530 7.0000 -0.2530 3.2901 3.2901 0.0000
1 C 5.5094 6.0000 0.4906 4.0742 4.0742 -0.0000
2 N 7.2861 7.0000 -0.2861 3.2502 3.2502 -0.0000
3 C 5.5702 6.0000 0.4298 4.0525 4.0525 0.0000
4 C 5.9894 6.0000 0.0106 3.7487 3.7487 0.0000
5 C 5.7452 6.0000 0.2548 3.9335 3.9335 -0.0000
6 N 7.0726 7.0000 -0.0726 3.4158 3.4158 -0.0000
7 C 5.9536 6.0000 0.0464 4.1073 4.1073 0.0000
8 N 7.3670 7.0000 -0.3670 3.0218 3.0218 0.0000
9 H 0.9024 1.0000 0.0976 1.0111 1.0111 -0.0000
10 O 8.4533 8.0000 -0.4533 2.0167 2.0167 -0.0000
11 O 8.4713 8.0000 -0.4713 2.0479 2.0479 -0.0000
12 C 6.1970 6.0000 -0.1970 3.8791 3.8791 -0.0000
13 C 6.2334 6.0000 -0.2334 3.8891 3.8891 0.0000
14 H 0.8805 1.0000 0.1195 1.0314 1.0314 0.0000
15 H 0.8709 1.0000 0.1291 0.9996 0.9996 0.0000
16 H 0.8703 1.0000 0.1297 0.9985 0.9985 0.0000
17 H 0.8796 1.0000 0.1204 1.0168 1.0168 -0.0000
18 H 0.8626 1.0000 0.1374 0.9979 0.9979 -0.0000
19 H 0.8627 1.0000 0.1373 0.9917 0.9917 0.0000
20 H 0.7694 1.0000 0.2306 1.0248 1.0248 -0.0000
Mayer bond orders larger than 0.100000
B( 0-N , 1-C ) : 1.0814 B( 0-N , 3-C ) : 1.0913 B( 0-N , 13-C ) : 0.9583
B( 1-C , 2-N ) : 1.1161 B( 1-C , 10-O ) : 1.8048 B( 2-N , 5-C ) : 1.0964
B( 2-N , 20-H ) : 0.9512 B( 3-C , 4-C ) : 1.1210 B( 3-C , 11-O ) : 1.7872
B( 4-C , 5-C ) : 1.3956 B( 4-C , 6-N ) : 1.0998 B( 5-C , 8-N ) : 1.2935
B( 6-N , 7-C ) : 1.3404 B( 6-N , 12-C ) : 0.9227 B( 7-C , 8-N ) : 1.5448
B( 7-C , 14-H ) : 0.9749 B( 9-H , 12-C ) : 0.9772 B( 12-C , 18-H ) : 0.9615
B( 12-C , 19-H ) : 0.9643 B( 13-C , 15-H ) : 0.9619 B( 13-C , 16-H ) : 0.9607
B( 13-C , 17-H ) : 0.9673
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 23 min 21 sec
Total time .... 1401.696 sec
Sum of individual times .... 1342.559 sec ( 95.8%)
SCF preparation .... 0.491 sec ( 0.0%)
Fock matrix formation .... 1303.032 sec ( 93.0%)
Startup .... 0.585 sec ( 0.0% of F)
Split-RI-J .... 1130.956 sec ( 86.8% of F)
XC integration .... 226.157 sec ( 17.4% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 30.484 sec ( 13.5% of XC)
Density eval. .... 78.263 sec ( 34.6% of XC)
XC-Functional eval. .... 1.319 sec ( 0.6% of XC)
XC-Potential eval. .... 114.587 sec ( 50.7% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 2.652 sec ( 0.2%)
Total Energy calculation .... 0.740 sec ( 0.1%)
Population analysis .... 0.997 sec ( 0.1%)
Orbital Transformation .... 3.991 sec ( 0.3%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 17.048 sec ( 1.2%)
SOSCF solution .... 13.609 sec ( 1.0%)
Finished LeanSCF after 1402.3 sec
Maximum memory used throughout the entire LEANSCF-calculation: 775.3 MB
------------------------------------------------------------------------------
ORCA PROPERTY INTEGRAL CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 21
Number of basis functions ... 1449
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 ( 8 nuclei)
Contact density integrals ... NO ( 0 nuclei)
Nucleus-orbit integrals ... YES ( 8 nuclei)
Geometric perturbations ... NO ( 21 nuclei)
Choice of electric origin ... Center of mass
Position of electric origin ... ( -0.0920, 0.4716, 0.0053)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000)
Calculating integrals ... Electric Dipole (Length) done ( 0.3 sec)
Calculating integrals ... Nucleus-Orbit integrals done ( 8.9 sec)
Calculating integrals ... SD/FC/EFG integrals done ( 4.4 sec)
Property integrals calculated in 13.8 sec
Maximum memory used throughout the entire PROPINT-calculation: 401.9 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -640.635717758153
------------------------- --------------------
------------------------------------------------------------------------------
ORCA SCF RESPONSE CALCULATION
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 21
Number of basis functions ... 1449
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 ... -0.091975 0.471613 0.005321
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Nuclear geometric perturbations ... NO ( 63 perturbations)
Nucleus-orbit perturbations ... YES ( 15 perturbations)
Spin-dipole/Fermi contact perturbations ... YES ( 35 perturbations)
Total number of real perturbations ... 0
Total number of imaginary perturbations ... 15
Total number of triplet perturbations ... 35
Total number of SOC perturbations ... 0
***************************
* IMAGINARY PERTURBATIONS *
***************************
-------------------
SHARK CP-SCF DRIVER
-------------------
Dimension of the orbital basis ... 1449
Dimension of the CPSCF-problem ... 65894
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 15
Perturbation type ... IMAGINARY
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 2.9502e-17 ( 1.4 sec 15/ 15 done)
CP-SCF equations solved in 1.4 sec
Response densities calculated in 0.8 sec
*************************
* TRIPLET PERTURBATIONS *
*************************
-------------------
SHARK CP-SCF DRIVER
-------------------
Dimension of the orbital basis ... 1449
Dimension of the CPSCF-problem ... 65894
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 35
Perturbation type ... TRIPLET
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 6.5828e-01 ( 141.1 sec 0/ 35 done)
ITERATION 1: ||err||_max = 6.0468e-02 ( 150.2 sec 0/ 35 done)
ITERATION 2: ||err||_max = 1.2547e-02 ( 152.7 sec 0/ 35 done)
ITERATION 3: ||err||_max = 1.0950e-03 ( 153.7 sec 18/ 35 done)
ITERATION 4: ||err||_max = 1.6668e-04 ( 74.4 sec 33/ 35 done)
ITERATION 5: ||err||_max = 1.7582e-05 ( 8.1 sec 35/ 35 done)
CP-SCF equations solved in 680.3 sec
Response densities calculated in 0.0 sec
Maximum memory used throughout the entire SCFRESP-calculation: 1482.7 MB
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_sscc.gbw
Number of atoms ... 21
Number of basis functions ... 1449
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 ... -0.091975 0.471613 0.005321
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 ( 8 nuclei, 13 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 : -640.6357177581534188 Eh
Basis : AO
X Y Z
Electronic contribution: 0.806942322 -5.957332920 -0.635988610
Nuclear contribution : -2.283941111 6.359720417 0.835660765
-----------------------------------------
Total Dipole Moment : -1.476998790 0.402387497 0.199672155
-----------------------------------------
Magnitude (a.u.) : 1.543797296
Magnitude (Debye) : 3.924020880
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.047920 0.024213 0.016186
Rotational constants in MHz : 1436.613221 725.902111 485.257205
Dipole components along the rotational axes:
x,y,z [a.u.] : 1.523907 0.246144 0.020743
x,y,z [Debye]: 3.873464 0.625649 0.052725
Dipole moment calculation done in 0.3 sec
-----------------------------------------------------------------------
NMR SPIN-SPIN COUPLING CONSTANTS
================================
Number of nuclear pairs to calculate something: 13
----
Number of nuclear pairs to calculate DSO terms: 13
Number of nuclear pairs to calculate PSO terms: 13
Number of nuclear pairs to calculate FC terms: 13
Number of nuclear pairs to calculate SD terms: 13
Number of nuclear pairs to calculate SD/FC terms: 13
-----------------------------------------------------------------------
Performing DSO num. integration ... done ( 7.9 sec)
Processing PSO nuclear pairs ... done ( 2.4 sec)
Processing SD/FC nuclear pairs ... done ( 3.6 sec)
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 14
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5309
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.7607 3.2636 0.0411
-3.0828 3.6082 -0.3031
0.0329 -0.2543 1.5854
Paramagnetic contribution to J (Hz):
0.3171 -3.2458 -0.0387
3.0460 -2.8796 0.3030
-0.0242 0.2736 -1.9341
Fermi-contact contribution to J (Hz):
-0.2610 0.0000 0.0000
0.0000 -0.2610 0.0000
0.0000 0.0000 -0.2610
Spin-dipolar contribution to J (Hz):
0.0942 -0.0572 -0.0214
0.0664 0.1256 -0.0062
0.0142 0.0007 0.0038
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.3591 -0.0073 0.0322
-0.0073 0.4271 -0.0673
0.0322 -0.0673 -0.0683
Total spin-spin coupling tensor J (Hz):
-0.9696 -0.0468 0.0133
0.0223 1.0204 -0.0736
0.0551 -0.0473 -0.6742
Diagonalized JT*J matrix:
J[9,14](DSO) 1.545 0.071 2.817 iso= 1.478
J[9,14](PSO) -1.888 -0.261 -2.348 iso= -1.499
J[9,14](FC) -0.261 -0.261 -0.261 iso= -0.261
J[9,14](SD) 0.004 0.097 0.122 iso= 0.075
J[9,14](SD/FC) -0.071 -0.194 0.265 iso= -0.000
--------------- --------------- --------------- ---------------
J[9,14](Total) -0.671 -0.548 0.596 iso= -0.208
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8123
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
2.3460 2.4716 -0.5939
10.0699 -4.1162 -0.4147
-7.8315 -1.6879 -5.2286
Paramagnetic contribution to J (Hz):
-0.8772 -1.5319 0.0559
-8.4701 3.8660 -0.3619
6.8754 0.9202 4.5415
Fermi-contact contribution to J (Hz):
-12.5915 0.0000 0.0000
0.0000 -12.5915 0.0000
0.0000 0.0000 -12.5915
Spin-dipolar contribution to J (Hz):
0.6208 -0.3552 0.6324
0.3357 0.2584 -0.3753
-0.2487 -0.6125 0.3344
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-1.5328 -0.4773 -1.0951
-0.4773 1.3161 3.3970
-1.0951 3.3970 0.2161
Total spin-spin coupling tensor J (Hz):
-12.0348 0.1071 -1.0007
1.4582 -11.2671 2.2451
-2.2999 2.0168 -12.7280
Diagonalized JT*J matrix:
J[9,18](DSO) -6.107 7.523 -8.415 iso= -2.333
J[9,18](PSO) 4.828 -5.048 7.750 iso= 2.510
J[9,18](FC) -12.591 -12.591 -12.591 iso= -12.591
J[9,18](SD) -0.210 0.551 0.873 iso= 0.405
J[9,18](SD/FC) 4.399 -1.530 -2.870 iso= -0.000
--------------- --------------- --------------- ---------------
J[9,18](Total) -9.682 -11.095 -15.253 iso= -12.010
-----------------------------------------------------------
NUCLEUS A = H 9 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8070
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-0.5993 1.2502 2.5946
5.3358 -5.4773 1.7323
12.3355 1.5779 -0.9179
Paramagnetic contribution to J (Hz):
1.5014 -0.8787 -1.4128
-4.5501 4.4964 -0.8579
-10.5426 -0.8424 1.5514
Fermi-contact contribution to J (Hz):
-12.2380 0.0000 0.0000
0.0000 -12.2380 0.0000
0.0000 0.0000 -12.2380
Spin-dipolar contribution to J (Hz):
0.7296 -0.1758 -0.6697
0.1070 -0.1042 0.2585
0.3694 0.3787 0.6178
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-1.9636 -0.1839 0.8433
-0.1839 3.6552 -1.8676
0.8433 -1.8676 -1.6923
Total spin-spin coupling tensor J (Hz):
-12.5699 0.0117 1.3554
0.7088 -9.6678 -0.7346
3.0056 -0.7534 -12.6789
Diagonalized JT*J matrix:
J[9,19](DSO) -6.150 7.652 -8.496 iso= -2.331
J[9,19](PSO) 4.854 -5.121 7.816 iso= 2.516
J[9,19](FC) -12.238 -12.238 -12.238 iso= -12.238
J[9,19](SD) -0.214 0.582 0.875 iso= 0.414
J[9,19](SD/FC) 4.266 -1.392 -2.875 iso= -0.000
--------------- --------------- --------------- ---------------
J[9,19](Total) -9.481 -10.518 -14.918 iso= -11.639
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7193
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.0865 0.7644 -0.0182
3.5107 0.3613 -0.2988
-0.9524 -1.4230 -2.1832
Paramagnetic contribution to J (Hz):
1.9857 -0.5790 -0.0242
-3.3634 -0.1450 0.2286
0.9413 1.3912 2.0627
Fermi-contact contribution to J (Hz):
-0.8076 0.0000 0.0000
0.0000 -0.8076 0.0000
0.0000 0.0000 -0.8076
Spin-dipolar contribution to J (Hz):
0.0078 -0.0354 0.0090
0.0201 -0.0267 0.0120
-0.0010 -0.0032 0.0024
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0962 -0.1281 -0.1323
-0.1281 -0.1058 -0.0981
-0.1323 -0.0981 0.2020
Total spin-spin coupling tensor J (Hz):
-0.9968 0.0220 -0.1656
0.0393 -0.7238 -0.1563
-0.1444 -0.1330 -0.7237
Diagonalized JT*J matrix:
J[14,18](DSO) 0.590 -2.358 -2.141 iso= -1.303
J[14,18](PSO) -0.458 2.317 2.045 iso= 1.301
J[14,18](FC) -0.808 -0.808 -0.808 iso= -0.808
J[14,18](SD) -0.017 -0.008 0.008 iso= -0.006
J[14,18](SD/FC) 0.153 0.022 -0.175 iso= 0.000
--------------- --------------- --------------- ---------------
J[14,18](Total) -0.539 -0.835 -1.070 iso= -0.815
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.4613
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.5685 0.3907 0.1272
3.1016 0.4325 0.1545
2.1334 2.4295 -1.1935
Paramagnetic contribution to J (Hz):
1.4406 -0.2162 -0.0301
-2.9618 -0.2185 0.0038
-2.0757 -2.3151 1.0724
Fermi-contact contribution to J (Hz):
-1.1244 0.0000 0.0000
0.0000 -1.1244 0.0000
0.0000 0.0000 -1.1244
Spin-dipolar contribution to J (Hz):
0.0068 -0.0168 -0.0321
0.0292 0.0040 -0.0273
0.0044 0.0166 0.0096
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.1718 -0.0812 0.1401
-0.0812 0.0543 0.0639
0.1401 0.0639 0.1175
Total spin-spin coupling tensor J (Hz):
-1.4173 0.0765 0.2051
0.0878 -0.8520 0.1950
0.2021 0.1949 -1.1183
Diagonalized JT*J matrix:
J[14,19](DSO) 1.952 -1.922 -2.360 iso= -0.777
J[14,19](PSO) -1.649 1.769 2.174 iso= 0.765
J[14,19](FC) -1.124 -1.124 -1.124 iso= -1.124
J[14,19](SD) 0.000 0.001 0.019 iso= 0.007
J[14,19](SD/FC) 0.114 0.116 -0.230 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,19](Total) -0.707 -1.160 -1.521 iso= -1.129
-----------------------------------------------------------
NUCLEUS A = H 14 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.9003
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.1107 -0.1061 -0.1972
-2.7327 -1.8300 0.2627
-0.4165 0.0186 -1.8943
Paramagnetic contribution to J (Hz):
-0.0158 0.0462 0.1790
2.6776 1.7743 -0.2589
0.3993 -0.0142 1.8543
Fermi-contact contribution to J (Hz):
-0.0195 0.0000 0.0000
0.0000 -0.0195 0.0000
0.0000 0.0000 -0.0195
Spin-dipolar contribution to J (Hz):
0.0171 0.0064 -0.0002
0.0002 0.0182 0.0007
-0.0005 0.0001 0.0098
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0656 0.0595 0.0178
0.0595 -0.0079 -0.0125
0.0178 -0.0125 0.0735
Total spin-spin coupling tensor J (Hz):
0.0269 0.0061 -0.0007
0.0047 -0.0648 -0.0080
0.0001 -0.0080 0.0237
Diagonalized JT*J matrix:
J[14,20](DSO) -1.876 -0.052 -1.685 iso= -1.205
J[14,20](PSO) 1.838 0.139 1.636 iso= 1.204
J[14,20](FC) -0.019 -0.019 -0.019 iso= -0.019
J[14,20](SD) 0.010 0.017 0.018 iso= 0.015
J[14,20](SD/FC) 0.072 -0.057 -0.014 iso= -0.000
--------------- --------------- --------------- ---------------
J[14,20](Total) 0.024 0.027 -0.066 iso= -0.005
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 16
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7889
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-8.0463 -0.0560 6.8251
0.4784 -5.9154 -2.5252
-3.4935 0.2360 8.1536
Paramagnetic contribution to J (Hz):
7.3667 -0.1616 -6.1824
-0.6424 4.6281 2.2478
3.4821 -0.5350 -5.5856
Fermi-contact contribution to J (Hz):
-14.5400 0.0000 0.0000
0.0000 -14.5400 0.0000
0.0000 0.0000 -14.5400
Spin-dipolar contribution to J (Hz):
0.7727 -0.3754 0.3788
-0.3521 -0.0759 -0.2352
-0.4557 0.1902 0.6756
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-1.4742 2.5764 0.2099
2.5764 2.9321 0.0858
0.2099 0.0858 -1.4595
Total spin-spin coupling tensor J (Hz):
-15.9211 1.9834 1.2314
2.0602 -12.9711 -0.4267
-0.2572 -0.0229 -12.7559
Diagonalized JT*J matrix:
J[15,16](DSO) -6.189 8.399 -8.018 iso= -1.936
J[15,16](PSO) 4.869 -5.779 7.318 iso= 2.136
J[15,16](FC) -14.540 -14.540 -14.540 iso= -14.540
J[15,16](SD) -0.196 0.674 0.895 iso= 0.457
J[15,16](SD/FC) 4.113 -1.445 -2.669 iso= -0.001
--------------- --------------- --------------- ---------------
J[15,16](Total) -11.943 -12.692 -17.013 iso= -13.883
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8174
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-3.8723 -2.0166 -3.4171
-7.3958 -0.9447 11.1043
-2.2478 2.0215 -1.5243
Paramagnetic contribution to J (Hz):
3.3479 1.2554 2.3552
6.1678 1.7005 -9.6137
1.1504 -1.0831 1.8204
Fermi-contact contribution to J (Hz):
-11.9180 0.0000 0.0000
0.0000 -11.9180 0.0000
0.0000 0.0000 -11.9180
Spin-dipolar contribution to J (Hz):
-0.0043 0.1646 -0.4959
-0.2930 0.6965 0.3116
-0.1986 -0.7442 0.5327
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
3.0878 0.8403 2.3606
0.8403 -1.8012 1.1957
2.3606 1.1957 -1.2875
Total spin-spin coupling tensor J (Hz):
-9.3589 0.2436 0.8028
-0.6808 -12.2670 2.9979
1.0645 1.3898 -12.3766
Diagonalized JT*J matrix:
J[15,17](DSO) -6.048 7.707 -8.000 iso= -2.114
J[15,17](PSO) 4.780 -5.261 7.350 iso= 2.290
J[15,17](FC) -11.918 -11.918 -11.918 iso= -11.918
J[15,17](SD) -0.193 0.550 0.868 iso= 0.408
J[15,17](SD/FC) 4.364 -1.426 -2.939 iso= -0.000
--------------- --------------- --------------- ---------------
J[15,17](Total) -9.016 -10.348 -14.639 iso= -11.334
-----------------------------------------------------------
NUCLEUS A = H 15 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6925
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.6254 0.5997 -0.6189
2.5111 -0.0334 -1.5993
0.0891 0.0431 -1.9515
Paramagnetic contribution to J (Hz):
1.6149 -0.4952 0.6155
-2.4182 0.0860 1.5733
-0.0998 -0.0837 1.8799
Fermi-contact contribution to J (Hz):
-0.0105 0.0000 0.0000
0.0000 -0.0105 0.0000
0.0000 0.0000 -0.0105
Spin-dipolar contribution to J (Hz):
0.0034 -0.0109 0.0016
0.0044 0.0080 0.0016
0.0003 0.0041 0.0031
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0436 -0.0565 0.0511
-0.0565 0.0150 -0.0121
0.0511 -0.0121 0.0286
Total spin-spin coupling tensor J (Hz):
-0.0611 0.0371 0.0493
0.0407 0.0651 -0.0365
0.0407 -0.0486 -0.0503
Diagonalized JT*J matrix:
J[15,20](DSO) -2.099 0.942 -2.454 iso= -1.203
J[15,20](PSO) 2.045 -0.833 2.368 iso= 1.194
J[15,20](FC) -0.010 -0.010 -0.010 iso= -0.010
J[15,20](SD) 0.004 0.004 0.006 iso= 0.005
J[15,20](SD/FC) 0.050 -0.022 -0.028 iso= 0.000
--------------- --------------- --------------- ---------------
J[15,20](Total) -0.010 0.081 -0.118 iso= -0.015
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 17
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8185
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-2.8806 -2.8575 3.0936
-9.6730 0.8646 -8.9191
0.9781 -1.0631 -4.3574
Paramagnetic contribution to J (Hz):
2.7674 1.7818 -2.1316
8.0300 0.2122 7.8736
-0.0620 0.4684 3.9198
Fermi-contact contribution to J (Hz):
-11.8307 0.0000 0.0000
0.0000 -11.8307 0.0000
0.0000 0.0000 -11.8307
Spin-dipolar contribution to J (Hz):
0.1488 0.2272 0.6123
-0.3793 0.6204 -0.2234
0.2268 0.7347 0.4471
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
2.0184 0.9861 -2.9249
0.9861 -1.3893 -1.4883
-2.9249 -1.4883 -0.6288
Total spin-spin coupling tensor J (Hz):
-9.7767 0.1377 -1.3506
-1.0363 -11.5228 -2.7573
-1.7820 -1.3484 -12.4499
Diagonalized JT*J matrix:
J[16,17](DSO) -6.058 7.697 -8.012 iso= -2.124
J[16,17](PSO) 4.790 -5.252 7.362 iso= 2.300
J[16,17](FC) -11.831 -11.831 -11.831 iso= -11.831
J[16,17](SD) -0.195 0.546 0.864 iso= 0.405
J[16,17](SD/FC) 4.367 -1.418 -2.948 iso= 0.000
--------------- --------------- --------------- ---------------
J[16,17](Total) -8.927 -10.257 -14.565 iso= -11.250
-----------------------------------------------------------
NUCLEUS A = H 16 NUCLEUS B = H 20
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.6940
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-1.4912 0.5142 0.6358
2.7919 -0.2801 1.3416
0.2707 0.1330 -1.8595
Paramagnetic contribution to J (Hz):
1.4844 -0.4024 -0.6270
-2.6957 0.3224 -1.3162
-0.2567 -0.0958 1.7948
Fermi-contact contribution to J (Hz):
-0.0046 0.0000 0.0000
0.0000 -0.0046 0.0000
0.0000 0.0000 -0.0046
Spin-dipolar contribution to J (Hz):
0.0030 -0.0110 -0.0036
0.0040 0.0087 -0.0016
0.0004 -0.0012 0.0031
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
-0.0627 -0.0463 -0.0408
-0.0463 0.0106 0.0179
-0.0408 0.0179 0.0521
Total spin-spin coupling tensor J (Hz):
-0.0711 0.0544 -0.0356
0.0539 0.0570 0.0418
-0.0264 0.0540 -0.0141
Diagonalized JT*J matrix:
J[16,20](DSO) -2.095 0.972 -2.508 iso= -1.210
J[16,20](PSO) 2.043 -0.861 2.420 iso= 1.201
J[16,20](FC) -0.005 -0.005 -0.005 iso= -0.005
J[16,20](SD) 0.004 0.004 0.006 iso= 0.005
J[16,20](SD/FC) 0.048 -0.024 -0.024 iso= 0.000
--------------- --------------- --------------- ---------------
J[16,20](Total) -0.004 0.087 -0.111 iso= -0.009
-----------------------------------------------------------
NUCLEUS A = H 17 NUCLEUS B = H 18
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.8843
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
0.8659 1.1201 0.0215
-1.0823 -0.8016 0.0290
0.6563 0.0850 -0.2361
Paramagnetic contribution to J (Hz):
-0.7477 -1.1167 -0.0137
1.0675 0.7572 -0.0274
-0.6560 -0.0800 0.1984
Fermi-contact contribution to J (Hz):
-0.0024 0.0000 0.0000
0.0000 -0.0024 0.0000
0.0000 0.0000 -0.0024
Spin-dipolar contribution to J (Hz):
0.0106 -0.0003 0.0028
-0.0005 0.0035 -0.0015
-0.0037 0.0016 0.0051
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
0.0651 0.0026 0.0201
0.0026 -0.0397 0.0007
0.0201 0.0007 -0.0254
Total spin-spin coupling tensor J (Hz):
0.1916 0.0056 0.0307
-0.0127 -0.0830 0.0008
0.0168 0.0072 -0.0604
Diagonalized JT*J matrix:
J[17,18](DSO) -0.314 -0.793 0.935 iso= -0.057
J[17,18](PSO) 0.280 0.748 -0.820 iso= 0.069
J[17,18](FC) -0.002 -0.002 -0.002 iso= -0.002
J[17,18](SD) 0.005 0.004 0.010 iso= 0.006
J[17,18](SD/FC) -0.030 -0.039 0.069 iso= -0.000
--------------- --------------- --------------- ---------------
J[17,18](Total) -0.061 -0.083 0.191 iso= 0.016
-----------------------------------------------------------
NUCLEUS A = H 18 NUCLEUS B = H 19
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.7888
-----------------------------------------------------------
Diamagnetic contribution to J (Hz):
-6.0569 0.0049 0.3031
-0.4023 -7.3270 1.4893
-3.7677 -8.2494 7.2872
Paramagnetic contribution to J (Hz):
4.8650 0.3350 -0.6945
0.6660 6.6435 -1.8305
3.3175 7.2806 -4.8957
Fermi-contact contribution to J (Hz):
-14.7126 0.0000 0.0000
0.0000 -14.7126 0.0000
0.0000 0.0000 -14.7126
Spin-dipolar contribution to J (Hz):
0.0411 0.4470 0.2707
0.4610 0.6811 0.4473
-0.2521 -0.3306 0.6992
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
2.3332 -3.0810 -0.2092
-3.0810 -0.8049 -0.2900
-0.2092 -0.2900 -1.5279
Total spin-spin coupling tensor J (Hz):
-13.5302 -2.2941 -0.3299
-2.3563 -15.5198 -0.1839
-0.9116 -1.5893 -13.1499
Diagonalized JT*J matrix:
J[18,19](DSO) -6.265 8.219 -8.050 iso= -2.032
J[18,19](PSO) 4.951 -5.636 7.298 iso= 2.204
J[18,19](FC) -14.713 -14.713 -14.713 iso= -14.713
J[18,19](SD) -0.182 0.685 0.917 iso= 0.474
J[18,19](SD/FC) 4.213 -1.429 -2.784 iso= 0.000
--------------- --------------- --------------- ---------------
J[18,19](Total) -11.995 -12.874 -17.331 iso= -14.067
-----------------------------------------------------------------------------
SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz)
-----------------------------------------------------------------------------
9 H 14 H 15 H 16 H 17 H 18 H
9 H 0.000 -0.208 0.000 0.000 0.000 -12.010
14 H -0.208 0.000 0.000 0.000 0.000 -0.815
15 H 0.000 0.000 0.000 -13.883 -11.334 0.000
16 H 0.000 0.000 -13.883 0.000 -11.250 0.000
17 H 0.000 0.000 -11.334 -11.250 0.000 0.016
18 H -12.010 -0.815 0.000 0.000 0.016 0.000
19 H -11.639 -1.129 0.000 0.000 0.000 -14.067
20 H 0.000 -0.005 -0.015 -0.009 0.000 0.000
19 H 20 H
9 H -11.639 0.000
14 H -1.129 -0.005
15 H 0.000 -0.015
16 H 0.000 -0.009
17 H 0.000 0.000
18 H -14.067 0.000
19 H 0.000 0.000
20 H 0.000 0.000
NMR spin-spin coupling calculation done in 14.0 sec
Maximum memory used throughout the entire PROP-calculation: 406.0 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 ... 2177.482 sec (= 36.291 min)
Startup calculation ... 35.784 sec (= 0.596 min) 1.6 %
SCF iterations ... 1417.887 sec (= 23.631 min) 65.1 %
Property integrals ... 15.696 sec (= 0.262 min) 0.7 %
SCF Response ... 692.518 sec (= 11.542 min) 31.8 %
Property calculations ... 15.597 sec (= 0.260 min) 0.7 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 36 minutes 18 seconds 36 msec
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