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*****************
* O R C A *
*****************
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,#########################################, ''#####,
,#############################################,, '####,
,##################################################,,,,####,
,###########'''' ''''###############################
,#####'' ,,,,##########,,,, '''####''' '####
,##' ,,,,###########################,,, '##
' ,,###'''' '''############,,,
,,##'' '''############,,,, ,,,,,,###''
,#'' '''#######################'''
' ''''####''''
,#######, #######, ,#######, ##
,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
## ## ####### ## ,######, #####, #
'#, ,#' ## ## '#, ,#' ,# #, #, # #
'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
Program Version 6.1.0 - RELEASE -
(GIT: $679e74b$)
($2025-06-10 18:02:51 +0200$)
With contributions from (in alphabetic order):
[Max-Planck-Institut fuer Kohlenforschung]
Daniel Aravena : Magnetic Suceptibility
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Dmytro Bykov : pre 5.0 version of the SCF Hessian
Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Pauline Colinet : FMM embedding
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Ingolf Harden : AUTO-CI MPn and infrastructure
Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
Axel Koslowski : Symmetry handling
Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
Spencer Leger : CASSCF response
Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
Dimitrios Pantazis : SARC Basis sets
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
Petra Pikulova : Analytic Raman intensities
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Shashank Vittal Rao : ES-AILFT, MagRelax
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
Bernardo de Souza : ESD, SOC TD-DFT
Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
Van Anh Tran : RI-MP2 g-tensors
Willem Van den Heuvel : Paramagnetic NMR
Zikuan Wang : NOTCH, Electric field optimization
Frank Wennmohs : Technical directorship and infrastructure
Hang Xu : AUTO-CI-Response properties
[FACCTs GmbH]
Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
[Other institutions]
V. Asgeirsson : NEB
Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
Martin Brehm : Molecular dynamics
Ronald Cardenas : ETS/NOCV
Martina Colucci : COVALED
Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
Marvin Friede : D4 for Fr, Ra, Ac-Lr
Lars Goerigk : TD-DFT with DH, B97 family of functionals
Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
Waldemar Hujo : DFT-NL
H. Jonsson : NEB
Holger Kruse : gCP
Marcel Mueller : wB97X-3c, vDZP basis set
Hagen Neugebauer : wr2SCAN, Native XTB
Gianluca Regni : ADLD/ADEX
Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Frank Weinhold : gennbo (NPA and NBO analysis)
Simon Mueller : openCOSMO-RS
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
Liviu Ungur et al : ANISO software
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 7.0.0
For citations please refer to: https://libxc.gitlab.io
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Shared memory : Shared parallel matrices
BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED
Core in use : SapphireRapids
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Thu Aug 27 14:17:25 2026
* Host name: algochem-pc1
* Process ID: 76810
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,17}
***********************************
***************************************
The coordinates will be read from file: orca_opt.xyz
***************************************
Information: The global flag for NMR shieldings has been found
==>> will calculate the shieldings for all atoms in the system
================================================================================
----- Orbital basis set information -----
Your calculation utilizes the basis: pcSseg-3
F. Jensen, J. Chem. Theory Comput. 11, 132 (2015).
----- AuxJ basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxC basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxJK basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
----- AuxX basis set information -----
Your calculation utilizes the AutoAux generation procedure.
G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
NOTE: Magnetic properties with GIAOs requested for meta-GGA functional
=> Setting %eprnmr tau = Dobson
================================================================================
INPUT FILE
================================================================================
NAME = orca_nmr.inp
| 1> !TPSS pcSseg-3 autoaux tightscf NMR
| 2>
| 3> %PAL NPROCS 10 END
| 4>
| 5> *xyzfile 0 1 orca_opt.xyz
| 6>
| 7> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C -2.282562 0.600196 -0.708633
C -0.940355 1.280292 -0.686940
C -0.093078 0.900571 0.543037
C 1.380574 1.380150 0.432748
C 2.362883 0.246297 0.077942
C 1.752132 -0.728866 -0.934656
C 0.480008 -1.409251 -0.371740
C -0.163326 -0.622975 0.794548
C -1.613627 -1.065583 1.049531
C -2.588257 -0.451575 0.078385
H -3.040882 0.991649 -1.408477
H -0.390005 1.043928 -1.628109
H -1.075092 2.384674 -0.717035
H -0.564458 1.398982 1.418332
H 1.698816 1.856751 1.383236
H 1.444062 2.177869 -0.339351
H 3.309247 0.674649 -0.313026
H 2.642644 -0.313899 0.996948
H 2.497938 -1.493807 -1.234282
H 1.508934 -0.168109 -1.863499
H -0.268063 -1.544842 -1.181245
H 0.720529 -2.431136 -0.008703
H 0.423599 -0.834332 1.714574
H -1.918329 -0.802286 2.089477
H -1.685486 -2.175562 1.004213
H -3.597849 -0.893783 0.022215
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 -4.313417 1.134206 -1.339122
1 C 6.0000 0 12.011 -1.777013 2.419401 -1.298128
2 C 6.0000 0 12.011 -0.175892 1.701833 1.026191
3 C 6.0000 0 12.011 2.608907 2.608106 0.817775
4 C 6.0000 0 12.011 4.465202 0.465434 0.147289
5 C 6.0000 0 12.011 3.311050 -1.377357 -1.766244
6 C 6.0000 0 12.011 0.907084 -2.663098 -0.702487
7 C 6.0000 0 12.011 -0.308641 -1.177252 1.501478
8 C 6.0000 0 12.011 -3.049313 -2.013660 1.983326
9 C 6.0000 0 12.011 -4.891097 -0.853353 0.148126
10 H 1.0000 0 1.008 -5.746434 1.873945 -2.661636
11 H 1.0000 0 1.008 -0.737003 1.972738 -3.076680
12 H 1.0000 0 1.008 -2.031629 4.506381 -1.355000
13 H 1.0000 0 1.008 -1.066671 2.643693 2.680259
14 H 1.0000 0 1.008 3.210297 3.508751 2.613937
15 H 1.0000 0 1.008 2.728882 4.115576 -0.641280
16 H 1.0000 0 1.008 6.253571 1.274902 -0.591533
17 H 1.0000 0 1.008 4.993873 -0.593183 1.883959
18 H 1.0000 0 1.008 4.720419 -2.822886 -2.332455
19 H 1.0000 0 1.008 2.851472 -0.317680 -3.521503
20 H 1.0000 0 1.008 -0.506566 -2.919328 -2.232230
21 H 1.0000 0 1.008 1.361602 -4.594181 -0.016446
22 H 1.0000 0 1.008 0.800486 -1.576659 3.240075
23 H 1.0000 0 1.008 -3.625116 -1.516101 3.948539
24 H 1.0000 0 1.008 -3.185107 -4.111216 1.897688
25 H 1.0000 0 1.008 -6.798949 -1.689005 0.041980
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.504832477824 0.00000000 0.00000000
C 2 1 0 1.541074226992 112.98732976 0.00000000
C 3 2 1 1.553644070521 112.87818773 169.02680839
C 4 3 2 1.541570917839 113.18514374 256.70163171
C 5 4 3 1.532747327570 111.47492647 38.27180864
C 6 5 4 1.548579233574 111.51321751 298.88599209
C 3 2 1 1.545763558485 110.34892845 44.13891784
C 8 3 2 1.537625169719 110.70527420 299.97898852
C 1 2 3 1.348728661292 123.10552869 345.49368560
H 1 2 3 1.103660408797 117.49592865 165.60288335
H 2 1 3 1.115594975588 109.39601939 123.52597967
H 2 1 3 1.112977704232 109.88199187 237.47657632
H 3 2 1 1.112094405321 106.54167032 288.18096701
H 4 3 2 1.109889148478 110.10424682 134.06377394
H 4 3 2 1.111990645152 108.95857142 18.59809640
H 5 4 3 1.109930733615 109.90888494 161.32637808
H 5 4 3 1.112051169494 109.91451007 277.28843702
H 6 5 4 1.109566159809 110.43702650 175.83316122
H 6 5 4 1.111909618135 108.55224967 60.49278442
H 7 6 5 1.110537475886 110.00066987 143.44229574
H 7 6 5 1.110808339920 110.18895520 259.67262473
H 8 3 2 1.111575718406 107.34258192 182.54111242
H 9 8 3 1.115193392165 110.14450134 282.51642479
H 9 8 3 1.113225411786 109.94670462 167.49782819
H 10 1 2 1.103620854564 119.34783629 179.09805525
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.843721260518 0.00000000 0.00000000
C 2 1 0 2.912208241059 112.98732976 0.00000000
C 3 2 1 2.935961802876 112.87818773 169.02680839
C 4 3 2 2.913146850733 113.18514374 256.70163171
C 5 4 3 2.896472681608 111.47492647 38.27180864
C 6 5 4 2.926390648133 111.51321751 298.88599209
C 3 2 1 2.921069793333 110.34892845 44.13891784
C 8 3 2 2.905690467393 110.70527420 299.97898852
C 1 2 3 2.548727798812 123.10552869 345.49368560
H 1 2 3 2.085615917477 117.49592865 165.60288335
H 2 1 3 2.108168980240 109.39601939 123.52597967
H 2 1 3 2.103223054159 109.88199187 237.47657632
H 3 2 1 2.101553861122 106.54167032 288.18096701
H 4 3 2 2.097386529634 110.10424682 134.06377394
H 4 3 2 2.101357782820 108.95857142 18.59809640
H 5 4 3 2.097465114155 109.90888494 161.32637808
H 5 4 3 2.101472157251 109.91451007 277.28843702
H 6 5 4 2.096776169505 110.43702650 175.83316122
H 6 5 4 2.101204663949 108.55224967 60.49278442
H 7 6 5 2.098611690881 110.00066987 143.44229574
H 7 6 5 2.099123549724 110.18895520 259.67262473
H 8 3 2 2.100573684904 107.34258192 182.54111242
H 9 8 3 2.107410097551 110.14450134 282.51642479
H 9 8 3 2.103691153597 109.94670462 167.49782819
H 10 1 2 2.085541170810 119.34783629 179.09805525
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1}
Group 2 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
Atom 24H basis set group => 2
Atom 25H basis set group => 2
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
Atom 24H basis set group => 2
Atom 25H basis set group => 2
---------------------------------
AUXILIARY/C BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
Atom 24H basis set group => 2
Atom 25H basis set group => 2
----------------------------------
AUXILIARY/JK BASIS SET INFORMATION
----------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
Atom 24H basis set group => 2
Atom 25H basis set group => 2
---------------------------------
AUXILIARY/X BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2C basis set group => 1
Atom 3C basis set group => 1
Atom 4C basis set group => 1
Atom 5C basis set group => 1
Atom 6C basis set group => 1
Atom 7C basis set group => 1
Atom 8C basis set group => 1
Atom 9C basis set group => 1
Atom 10H basis set group => 2
Atom 11H basis set group => 2
Atom 12H basis set group => 2
Atom 13H basis set group => 2
Atom 14H basis set group => 2
Atom 15H basis set group => 2
Atom 16H basis set group => 2
Atom 17H basis set group => 2
Atom 18H basis set group => 2
Atom 19H basis set group => 2
Atom 20H basis set group => 2
Atom 21H basis set group => 2
Atom 22H basis set group => 2
Atom 23H basis set group => 2
Atom 24H basis set group => 2
Atom 25H basis set group => 2
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 26
Number of basis functions ... 1248
Number of shells ... 376
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 ... 5452
# of shells in Aux-J ... 1292
Maximum angular momentum in Aux-J ... 5
Auxiliary J/K fitting basis ... AVAILABLE
# of basis functions in Aux-JK ... 5452
# of shells in Aux-JK ... 1292
Maximum angular momentum in Aux-JK ... 5
Auxiliary Correlation fitting basis ... AVAILABLE
# of basis functions in Aux-C ... 5452
# of shells in Aux-C ... 1292
Maximum angular momentum in Aux-C ... 5
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 376
=> 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 ... 70876
Shell pairs after pre-screening ... 58459
Total number of primitive shell pairs ... 176204
Primitive shell pairs kept ... 105337
la=0 lb=0: 6062 shell pairs
la=1 lb=0: 14225 shell pairs
la=1 lb=1: 8011 shell pairs
la=2 lb=0: 7197 shell pairs
la=2 lb=1: 8069 shell pairs
la=2 lb=2: 2105 shell pairs
la=3 lb=0: 3491 shell pairs
la=3 lb=1: 3776 shell pairs
la=3 lb=2: 1961 shell pairs
la=3 lb=3: 470 shell pairs
la=4 lb=0: 1024 shell pairs
la=4 lb=1: 1150 shell pairs
la=4 lb=2: 595 shell pairs
la=4 lb=3: 275 shell pairs
la=4 lb=4: 48 shell pairs
Checking whether 4 symmetric matrices of dimension 1248 fit in memory
:Max Core in MB = 4096.00
MB in use = 81.06
MB left = 4014.94
MB needed = 23.78
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 1.1 sec)
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 1.2 sec)
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 1.2 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 560.173212987654 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.935e-06
Time for diagonalization ... 0.155 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.097 sec
Total time needed ... 0.262 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 ... 115056
Total number of batches ... 1812
Average number of points per batch ... 63
Average number of grid points per atom ... 4425
Grids setup in 0.7 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 5.7 seconds
Maximum memory used throughout the entire STARTUP-calculation: 145.2 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... TPSS
Correlation Functional Correlation .... TPSS
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 5.000000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 5452
General Settings:
Integral files IntName .... orca_nmr
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 76
Basis Dimension Dim .... 1248
Nuclear Repulsion ENuc .... 560.1732129877 Eh
Convergence Acceleration:
AO-DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
MO-DIIS CNVKDIIS .... off
Trust-Rad. Augm. Hess. CNVTRAH .... auto
Auto Start mean grad. ratio tolernc. .... 1.125000
Auto Start start iteration .... 50
Auto Start num. interpolation iter. .... 10
Max. Number of Micro iterations .... 24
Max. Number of Macro iterations .... Maxiter - #DIIS iter
Number of Davidson start vectors .... 2
Converg. threshold (grad. norm) .... 1.000e-05
Grad. Scal. Fac. for Micro threshold .... 0.100
Minimum threshold for Micro iter. .... 1.000e-02
NR start threshold (gradient norm) .... 1.000e-04
Initial trust radius .... 0.400
Minimum AH scaling param. (alpha) .... 1.000
Maximum AH scaling param. (alpha) .... 1000.000
Quad. conv. algorithm .... NR
White noise on init. David. guess .... on
Maximum white noise .... 0.010
Pseudo random numbers .... off
Inactive MOs .... canonical
Orbital update algorithm .... Taylor
Preconditioner .... Diag
Full preconditioner red. dimension .... 250
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Hessian update SOSCFHessUp .... L-BFGS
Autom. constraints SOSCFAutoConstrain .... off
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... SHARK and LIBINT hybrid scheme
Reset frequency DirectResetFreq .... 20
Integral Threshold Thresh .... 2.500e-11 Eh
Primitive CutOff TCut .... 2.500e-12 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-08 Eh
1-El. energy change .... 1.000e-05 Eh
Orbital Gradient TolG .... 1.000e-05
Orbital Rotation angle TolX .... 1.000e-05
DIIS Error TolErr .... 5.000e-07
------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities ... done
Calculating cut-offs ... done
Initializing the effective Hamiltonian ... done
Setting up the integral package (SHARK) ... done
Starting the Coulomb interaction ... done ( 0.5 sec)
Making the grid ... done ( 0.2 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.7 sec)
promolecular density results
# of electrons = 75.994861385
EX = -55.847460612
EC = -2.514631645
EX+EC = -58.362092257
Transforming the Hamiltonian ... done ( 0.1 sec)
Diagonalizing the Hamiltonian ... done ( 0.2 sec)
Back transforming the eigenvectors ... done ( 0.1 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 1.9 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
Finished Guess after 2.8 sec
Maximum memory used throughout the entire GUESS-calculation: 140.0 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -390.6293922580695153 0.00e+00 1.46e-03 5.62e-02 1.56e-01 0.700 10.3
2 -390.7699749225934056 -1.41e-01 1.06e-03 4.53e-02 7.23e-02 0.700 9.5
***Turning on AO-DIIS***
3 -390.8184229585610865 -4.84e-02 4.96e-04 1.19e-02 2.40e-02 0.700 9.1
4 -390.8477368397863074 -2.93e-02 1.06e-03 2.64e-02 1.48e-02 0.000 9.3
5 -390.9145233600094116 -6.68e-02 1.58e-04 6.67e-03 5.51e-03 0.000 9.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -390.9150981553884776 -5.75e-04 5.91e-05 9.09e-04 1.06e-03 8.9
*** Restarting incremental Fock matrix formation ***
7 -390.9151334528831967 -3.53e-05 7.01e-05 1.26e-03 2.17e-04 10.3
8 -390.9151361244298641 -2.67e-06 2.47e-05 9.58e-04 2.97e-04 7.7
9 -390.9151369969064262 -8.72e-07 1.95e-05 4.09e-04 2.84e-04 7.5
10 -390.9151377119138715 -7.15e-07 9.32e-06 6.19e-04 1.14e-04 9.0
11 -390.9151382284227338 -5.17e-07 6.93e-06 1.66e-04 2.91e-05 9.2
12 -390.9151382041636680 2.43e-08 5.40e-06 4.64e-04 1.38e-05 9.6
13 -390.9151381671973695 3.70e-08 1.07e-05 9.81e-04 7.12e-06 7.0
14 -390.9151383131315924 -1.46e-07 6.00e-06 4.64e-04 2.18e-06 6.9
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 14 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -390.91513828977804 Eh -10637.34170 eV
Components:
Nuclear Repulsion : 560.17321298765364 Eh 15243.08807 eV
Electronic Energy : -951.08835127743168 Eh -25880.42977 eV
One Electron Energy: -1636.80502977074934 Eh -44539.72922 eV
Two Electron Energy: 685.71667849331766 Eh 18659.29944 eV
Virial components:
Potential Energy : -779.58125117568943 Eh -21213.48432 eV
Kinetic Energy : 388.66611288591139 Eh 10576.14261 eV
Virial Ratio : 2.00578652300600
DFT components:
N(Alpha) : 38.000091958890 electrons
N(Beta) : 38.000091958890 electrons
N(Total) : 76.000183917781 electrons
E(X) : -57.889777070157 Eh
E(C) : -2.499958357976 Eh
E(XC) : -60.389735428133 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.4593e-07 Tolerance : 1.0000e-08
Last MAX-Density change ... 4.6439e-04 Tolerance : 1.0000e-07
Last RMS-Density change ... 6.0041e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.0621e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.1763e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.5913e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.988415 -271.7986
1 2.0000 -9.988023 -271.7879
2 2.0000 -9.987669 -271.7783
3 2.0000 -9.987503 -271.7738
4 2.0000 -9.983360 -271.6611
5 2.0000 -9.983221 -271.6573
6 2.0000 -9.982837 -271.6468
7 2.0000 -9.981960 -271.6229
8 2.0000 -9.981286 -271.6046
9 2.0000 -9.980939 -271.5951
10 2.0000 -0.786272 -21.3956
11 2.0000 -0.733441 -19.9579
12 2.0000 -0.698783 -19.0149
13 2.0000 -0.672543 -18.3008
14 2.0000 -0.653995 -17.7961
15 2.0000 -0.578628 -15.7453
16 2.0000 -0.551858 -15.0168
17 2.0000 -0.546676 -14.8758
18 2.0000 -0.488159 -13.2835
19 2.0000 -0.456443 -12.4204
20 2.0000 -0.448628 -12.2078
21 2.0000 -0.417809 -11.3692
22 2.0000 -0.407749 -11.0954
23 2.0000 -0.387736 -10.5508
24 2.0000 -0.381816 -10.3897
25 2.0000 -0.369821 -10.0633
26 2.0000 -0.352194 -9.5837
27 2.0000 -0.346406 -9.4262
28 2.0000 -0.334159 -9.0929
29 2.0000 -0.321766 -8.7557
30 2.0000 -0.312511 -8.5039
31 2.0000 -0.305962 -8.3257
32 2.0000 -0.301068 -8.1925
33 2.0000 -0.292996 -7.9728
34 2.0000 -0.257982 -7.0200
35 2.0000 -0.252774 -6.8783
36 2.0000 -0.251428 -6.8417
37 2.0000 -0.210808 -5.7364
38 0.0000 -0.015586 -0.4241
39 0.0000 -0.006297 -0.1713
40 0.0000 0.002749 0.0748
41 0.0000 0.006284 0.1710
42 0.0000 0.010847 0.2952
43 0.0000 0.028486 0.7751
44 0.0000 0.030772 0.8373
45 0.0000 0.034694 0.9441
46 0.0000 0.038930 1.0593
47 0.0000 0.041389 1.1263
48 0.0000 0.055654 1.5144
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.177304
1 C : -0.134485
2 C : -0.142605
3 C : -0.218993
4 C : -0.261616
5 C : -0.265160
6 C : -0.160738
7 C : -0.195217
8 C : -0.164995
9 C : -0.223431
10 H : 0.109950
11 H : 0.126873
12 H : 0.118639
13 H : 0.149549
14 H : 0.115670
15 H : 0.113679
16 H : 0.115672
17 H : 0.128702
18 H : 0.115737
19 H : 0.114779
20 H : 0.145805
21 H : 0.105835
22 H : 0.141139
23 H : 0.112624
24 H : 0.116241
25 H : 0.113651
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.262880 s : 3.262880
pz : 0.948674 p : 2.822434
px : 0.944524
py : 0.929236
dz2 : 0.011081 d : 0.083079
dxz : 0.026286
dyz : 0.008824
dx2y2 : 0.019876
dxy : 0.017011
f0 : 0.001002 f : 0.008329
f+1 : 0.000335
f-1 : 0.001457
f+2 : 0.001463
f-2 : 0.001511
f+3 : 0.001678
f-3 : 0.000883
g0 : 0.000043 g : 0.000582
g+1 : 0.000026
g-1 : 0.000067
g+2 : 0.000076
g-2 : 0.000064
g+3 : 0.000055
g-3 : 0.000111
g+4 : 0.000067
g-4 : 0.000073
1 C s : 3.278503 s : 3.278503
pz : 0.942079 p : 2.746170
px : 0.827150
py : 0.976941
dz2 : 0.022193 d : 0.102303
dxz : 0.024158
dyz : 0.012342
dx2y2 : 0.030789
dxy : 0.012820
f0 : 0.001133 f : 0.007052
f+1 : 0.000869
f-1 : 0.000868
f+2 : 0.001019
f-2 : 0.001102
f+3 : 0.001172
f-3 : 0.000889
g0 : 0.000042 g : 0.000458
g+1 : 0.000090
g-1 : 0.000018
g+2 : 0.000067
g-2 : 0.000056
g+3 : 0.000016
g-3 : 0.000041
g+4 : 0.000075
g-4 : 0.000053
2 C s : 3.388399 s : 3.388399
pz : 0.951911 p : 2.627040
px : 0.835670
py : 0.839459
dz2 : 0.017401 d : 0.117616
dxz : 0.027849
dyz : 0.025923
dx2y2 : 0.015024
dxy : 0.031420
f0 : 0.001402 f : 0.009044
f+1 : 0.000903
f-1 : 0.000964
f+2 : 0.001594
f-2 : 0.001278
f+3 : 0.001828
f-3 : 0.001075
g0 : 0.000045 g : 0.000506
g+1 : 0.000068
g-1 : 0.000041
g+2 : 0.000068
g-2 : 0.000058
g+3 : 0.000030
g-3 : 0.000051
g+4 : 0.000072
g-4 : 0.000072
3 C s : 3.311207 s : 3.311207
pz : 1.021346 p : 2.807767
px : 0.841328
py : 0.945093
dz2 : 0.012586 d : 0.092852
dxz : 0.020364
dyz : 0.025520
dx2y2 : 0.020889
dxy : 0.013493
f0 : 0.000709 f : 0.006733
f+1 : 0.000756
f-1 : 0.000657
f+2 : 0.001033
f-2 : 0.000872
f+3 : 0.001378
f-3 : 0.001329
g0 : 0.000037 g : 0.000433
g+1 : 0.000034
g-1 : 0.000054
g+2 : 0.000039
g-2 : 0.000053
g+3 : 0.000035
g-3 : 0.000040
g+4 : 0.000072
g-4 : 0.000070
4 C s : 3.334268 s : 3.334268
pz : 0.982244 p : 2.813949
px : 0.929697
py : 0.902008
dz2 : 0.021139 d : 0.105951
dxz : 0.013451
dyz : 0.029772
dx2y2 : 0.023876
dxy : 0.017712
f0 : 0.000880 f : 0.006999
f+1 : 0.000748
f-1 : 0.001086
f+2 : 0.001082
f-2 : 0.000978
f+3 : 0.000935
f-3 : 0.001292
g0 : 0.000026 g : 0.000448
g+1 : 0.000029
g-1 : 0.000065
g+2 : 0.000027
g-2 : 0.000083
g+3 : 0.000056
g-3 : 0.000066
g+4 : 0.000039
g-4 : 0.000057
5 C s : 3.341050 s : 3.341050
pz : 0.962214 p : 2.811742
px : 0.909912
py : 0.939616
dz2 : 0.019181 d : 0.105147
dxz : 0.020491
dyz : 0.021062
dx2y2 : 0.014625
dxy : 0.029787
f0 : 0.000801 f : 0.006786
f+1 : 0.001087
f-1 : 0.000899
f+2 : 0.001231
f-2 : 0.000745
f+3 : 0.001072
f-3 : 0.000950
g0 : 0.000027 g : 0.000435
g+1 : 0.000026
g-1 : 0.000060
g+2 : 0.000031
g-2 : 0.000075
g+3 : 0.000065
g-3 : 0.000070
g+4 : 0.000049
g-4 : 0.000032
6 C s : 3.284875 s : 3.284875
pz : 0.926800 p : 2.772652
px : 0.892281
py : 0.953571
dz2 : 0.015261 d : 0.095942
dxz : 0.031733
dyz : 0.010406
dx2y2 : 0.026543
dxy : 0.012000
f0 : 0.001096 f : 0.006840
f+1 : 0.000988
f-1 : 0.000786
f+2 : 0.001296
f-2 : 0.000797
f+3 : 0.001091
f-3 : 0.000786
g0 : 0.000032 g : 0.000429
g+1 : 0.000041
g-1 : 0.000035
g+2 : 0.000059
g-2 : 0.000061
g+3 : 0.000064
g-3 : 0.000071
g+4 : 0.000037
g-4 : 0.000031
7 C s : 3.430305 s : 3.430305
pz : 0.957249 p : 2.629734
px : 0.848864
py : 0.823621
dz2 : 0.022081 d : 0.125542
dxz : 0.035817
dyz : 0.020571
dx2y2 : 0.020412
dxy : 0.026660
f0 : 0.001144 f : 0.009120
f+1 : 0.001262
f-1 : 0.000935
f+2 : 0.001805
f-2 : 0.000856
f+3 : 0.001939
f-3 : 0.001179
g0 : 0.000038 g : 0.000517
g+1 : 0.000062
g-1 : 0.000052
g+2 : 0.000080
g-2 : 0.000048
g+3 : 0.000037
g-3 : 0.000058
g+4 : 0.000070
g-4 : 0.000071
8 C s : 3.260836 s : 3.260836
pz : 0.955664 p : 2.799127
px : 0.853643
py : 0.989819
dz2 : 0.025502 d : 0.097411
dxz : 0.023630
dyz : 0.010667
dx2y2 : 0.026760
dxy : 0.010851
f0 : 0.000914 f : 0.007156
f+1 : 0.000953
f-1 : 0.000806
f+2 : 0.001197
f-2 : 0.000987
f+3 : 0.001184
f-3 : 0.001116
g0 : 0.000048 g : 0.000466
g+1 : 0.000080
g-1 : 0.000036
g+2 : 0.000056
g-2 : 0.000034
g+3 : 0.000035
g-3 : 0.000045
g+4 : 0.000079
g-4 : 0.000053
9 C s : 3.274424 s : 3.274424
pz : 0.930450 p : 2.853761
px : 1.004288
py : 0.919023
dz2 : 0.029944 d : 0.086364
dxz : 0.006185
dyz : 0.012080
dx2y2 : 0.022831
dxy : 0.015324
f0 : 0.000913 f : 0.008302
f+1 : 0.000730
f-1 : 0.001442
f+2 : 0.001650
f-2 : 0.001395
f+3 : 0.001193
f-3 : 0.000979
g0 : 0.000043 g : 0.000580
g+1 : 0.000032
g-1 : 0.000071
g+2 : 0.000072
g-2 : 0.000072
g+3 : 0.000080
g-3 : 0.000097
g+4 : 0.000041
g-4 : 0.000072
10 H s : 0.842547 s : 0.842547
pz : 0.015036 p : 0.042633
px : 0.014044
py : 0.013553
dz2 : 0.001040 d : 0.004790
dxz : 0.001213
dyz : 0.000749
dx2y2 : 0.001009
dxy : 0.000778
f0 : 0.000009 f : 0.000080
f+1 : 0.000014
f-1 : 0.000003
f+2 : 0.000014
f-2 : 0.000028
f+3 : -0.000001
f-3 : 0.000011
11 H s : 0.825396 s : 0.825396
pz : 0.012614 p : 0.042010
px : 0.013446
py : 0.015950
dz2 : 0.001933 d : 0.005636
dxz : 0.001395
dyz : 0.000958
dx2y2 : 0.000761
dxy : 0.000589
f0 : 0.000007 f : 0.000085
f+1 : 0.000049
f-1 : 0.000008
f+2 : 0.000010
f-2 : 0.000009
f+3 : 0.000001
f-3 : 0.000001
12 H s : 0.836247 s : 0.836247
pz : 0.014480 p : 0.039448
px : 0.014420
py : 0.010548
dz2 : 0.000489 d : 0.005581
dxz : 0.000187
dyz : 0.001754
dx2y2 : 0.001248
dxy : 0.001903
f0 : 0.000001 f : 0.000085
f+1 : 0.000001
f-1 : 0.000030
f+2 : 0.000001
f-2 : 0.000001
f+3 : 0.000007
f-3 : 0.000043
13 H s : 0.797678 s : 0.797678
pz : 0.015618 p : 0.046442
px : 0.014013
py : 0.016811
dz2 : 0.001915 d : 0.006252
dxz : 0.001325
dyz : 0.001253
dx2y2 : 0.001178
dxy : 0.000581
f0 : 0.000003 f : 0.000080
f+1 : 0.000023
f-1 : 0.000025
f+2 : 0.000001
f-2 : 0.000024
f+3 : 0.000003
f-3 : 0.000002
14 H s : 0.838447 s : 0.838447
pz : 0.009965 p : 0.040333
px : 0.014188
py : 0.016180
dz2 : 0.001378 d : 0.005465
dxz : 0.001193
dyz : 0.001642
dx2y2 : 0.000591
dxy : 0.000661
f0 : 0.000007 f : 0.000085
f+1 : 0.000016
f-1 : 0.000041
f+2 : 0.000003
f-2 : 0.000015
f+3 : 0.000002
f-3 : 0.000001
15 H s : 0.838109 s : 0.838109
pz : 0.010295 p : 0.042621
px : 0.015145
py : 0.017181
dz2 : 0.001408 d : 0.005506
dxz : 0.000846
dyz : 0.001100
dx2y2 : 0.000967
dxy : 0.001184
f0 : 0.000006 f : 0.000085
f+1 : -0.000000
f-1 : 0.000030
f+2 : 0.000037
f-2 : 0.000002
f+3 : 0.000002
f-3 : 0.000009
16 H s : 0.840652 s : 0.840652
pz : 0.013325 p : 0.038037
px : 0.012460
py : 0.012251
dz2 : 0.000792 d : 0.005554
dxz : 0.001255
dyz : 0.000602
dx2y2 : 0.001378
dxy : 0.001528
f0 : 0.000014 f : 0.000085
f+1 : 0.000003
f-1 : 0.000002
f+2 : 0.000012
f-2 : 0.000017
f+3 : 0.000004
f-3 : 0.000033
17 H s : 0.824607 s : 0.824607
pz : 0.012294 p : 0.041306
px : 0.016687
py : 0.012325
dz2 : 0.001562 d : 0.005303
dxz : 0.001306
dyz : 0.001180
dx2y2 : 0.000430
dxy : 0.000825
f0 : 0.000002 f : 0.000083
f+1 : 0.000012
f-1 : 0.000044
f+2 : 0.000007
f-2 : 0.000016
f+3 : 0.000002
f-3 : -0.000000
18 H s : 0.841294 s : 0.841294
pz : 0.014961 p : 0.037423
px : 0.012587
py : 0.009875
dz2 : 0.000468 d : 0.005461
dxz : 0.000999
dyz : 0.001225
dx2y2 : 0.001666
dxy : 0.001103
f0 : 0.000011 f : 0.000085
f+1 : 0.000005
f-1 : 0.000006
f+2 : 0.000002
f-2 : 0.000022
f+3 : 0.000021
f-3 : 0.000018
19 H s : 0.833803 s : 0.833803
pz : 0.018837 p : 0.045846
px : 0.013807
py : 0.013202
dz2 : 0.001835 d : 0.005487
dxz : 0.001250
dyz : 0.001301
dx2y2 : 0.000406
dxy : 0.000696
f0 : 0.000006 f : 0.000085
f+1 : 0.000010
f-1 : 0.000049
f+2 : 0.000008
f-2 : 0.000011
f+3 : 0.000002
f-3 : -0.000000
20 H s : 0.809069 s : 0.809069
pz : 0.011266 p : 0.039587
px : 0.012988
py : 0.015332
dz2 : 0.001450 d : 0.005454
dxz : 0.001130
dyz : 0.001097
dx2y2 : 0.000786
dxy : 0.000991
f0 : 0.000001 f : 0.000085
f+1 : 0.000037
f-1 : 0.000002
f+2 : 0.000031
f-2 : 0.000008
f+3 : 0.000004
f-3 : 0.000002
21 H s : 0.848224 s : 0.848224
pz : 0.012540 p : 0.040322
px : 0.013547
py : 0.014236
dz2 : 0.000731 d : 0.005535
dxz : 0.000476
dyz : 0.001402
dx2y2 : 0.001404
dxy : 0.001522
f0 : 0.000012 f : 0.000085
f+1 : 0.000001
f-1 : 0.000007
f+2 : 0.000021
f-2 : 0.000007
f+3 : 0.000014
f-3 : 0.000022
22 H s : 0.808212 s : 0.808212
pz : 0.015420 p : 0.044252
px : 0.013954
py : 0.014879
dz2 : 0.001846 d : 0.006316
dxz : 0.001473
dyz : 0.001405
dx2y2 : 0.001031
dxy : 0.000561
f0 : 0.000003 f : 0.000080
f+1 : 0.000047
f-1 : 0.000007
f+2 : 0.000014
f-2 : 0.000007
f+3 : 0.000002
f-3 : 0.000001
23 H s : 0.839950 s : 0.839950
pz : 0.013073 p : 0.041815
px : 0.013707
py : 0.015035
dz2 : 0.001823 d : 0.005526
dxz : 0.001730
dyz : 0.001354
dx2y2 : 0.000466
dxy : 0.000152
f0 : 0.000034 f : 0.000085
f+1 : 0.000027
f-1 : 0.000018
f+2 : 0.000002
f-2 : 0.000003
f+3 : 0.000000
f-3 : 0.000000
24 H s : 0.837012 s : 0.837012
pz : 0.015397 p : 0.041149
px : 0.014218
py : 0.011534
dz2 : 0.000508 d : 0.005514
dxz : 0.000114
dyz : 0.001766
dx2y2 : 0.001226
dxy : 0.001899
f0 : 0.000001 f : 0.000084
f+1 : 0.000000
f-1 : 0.000030
f+2 : 0.000002
f-2 : 0.000000
f+3 : 0.000003
f-3 : 0.000048
25 H s : 0.839085 s : 0.839085
pz : 0.013671 p : 0.042392
px : 0.016179
py : 0.012542
dz2 : 0.000459 d : 0.004793
dxz : 0.001279
dyz : 0.000295
dx2y2 : 0.001569
dxy : 0.001192
f0 : -0.000001 f : 0.000079
f+1 : 0.000026
f-1 : 0.000004
f+2 : -0.000000
f-2 : 0.000000
f+3 : 0.000004
f-3 : 0.000046
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : 0.090205
1 C : 0.094668
2 C : -0.010572
3 C : 0.137531
4 C : 0.106515
5 C : 0.119392
6 C : 0.133463
7 C : -0.027591
8 C : 0.101725
9 C : 0.087778
10 H : -0.077876
11 H : -0.047292
12 H : -0.044659
13 H : -0.036473
14 H : -0.053261
15 H : -0.051447
16 H : -0.052818
17 H : -0.052348
18 H : -0.056187
19 H : -0.056653
20 H : -0.046755
21 H : -0.051001
22 H : -0.038715
23 H : -0.045655
24 H : -0.044503
25 H : -0.077473
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.554633 s : 2.554633
pz : 0.899105 p : 2.753029
px : 0.925152
py : 0.928773
dz2 : 0.068338 d : 0.546203
dxz : 0.131402
dyz : 0.080169
dx2y2 : 0.126627
dxy : 0.139668
f0 : 0.006053 f : 0.053039
f+1 : 0.003890
f-1 : 0.006875
f+2 : 0.008444
f-2 : 0.008955
f+3 : 0.011204
f-3 : 0.007619
g0 : 0.000302 g : 0.002890
g+1 : 0.000204
g-1 : 0.000344
g+2 : 0.000318
g-2 : 0.000280
g+3 : 0.000252
g-3 : 0.000544
g+4 : 0.000314
g-4 : 0.000332
1 C s : 2.487243 s : 2.487243
pz : 0.911331 p : 2.767105
px : 0.919518
py : 0.936256
dz2 : 0.137077 d : 0.588085
dxz : 0.149913
dyz : 0.057610
dx2y2 : 0.152164
dxy : 0.091322
f0 : 0.008307 f : 0.061018
f+1 : 0.009830
f-1 : 0.008534
f+2 : 0.007549
f-2 : 0.008873
f+3 : 0.008656
f-3 : 0.009270
g0 : 0.000150 g : 0.001881
g+1 : 0.000359
g-1 : 0.000105
g+2 : 0.000285
g-2 : 0.000191
g+3 : 0.000126
g-3 : 0.000196
g+4 : 0.000350
g-4 : 0.000119
2 C s : 2.490930 s : 2.490930
pz : 0.923343 p : 2.734304
px : 0.903135
py : 0.907826
dz2 : 0.126052 d : 0.710076
dxz : 0.149134
dyz : 0.139095
dx2y2 : 0.154506
dxy : 0.141289
f0 : 0.010030 f : 0.073047
f+1 : 0.008959
f-1 : 0.009106
f+2 : 0.010631
f-2 : 0.011399
f+3 : 0.013013
f-3 : 0.009910
g0 : 0.000199 g : 0.002215
g+1 : 0.000267
g-1 : 0.000200
g+2 : 0.000217
g-2 : 0.000290
g+3 : 0.000189
g-3 : 0.000270
g+4 : 0.000278
g-4 : 0.000304
3 C s : 2.491667 s : 2.491667
pz : 0.951940 p : 2.747046
px : 0.883372
py : 0.911735
dz2 : 0.073210 d : 0.562520
dxz : 0.095907
dyz : 0.136494
dx2y2 : 0.135145
dxy : 0.121764
f0 : 0.005671 f : 0.059523
f+1 : 0.007323
f-1 : 0.008081
f+2 : 0.010204
f-2 : 0.007366
f+3 : 0.010574
f-3 : 0.010304
g0 : 0.000105 g : 0.001712
g+1 : 0.000212
g-1 : 0.000104
g+2 : 0.000173
g-2 : 0.000208
g+3 : 0.000174
g-3 : 0.000199
g+4 : 0.000291
g-4 : 0.000245
4 C s : 2.492044 s : 2.492044
pz : 0.925667 p : 2.750618
px : 0.922082
py : 0.902870
dz2 : 0.103766 d : 0.589391
dxz : 0.095157
dyz : 0.148764
dx2y2 : 0.108556
dxy : 0.133148
f0 : 0.007305 f : 0.059673
f+1 : 0.006772
f-1 : 0.009962
f+2 : 0.008446
f-2 : 0.008904
f+3 : 0.007389
f-3 : 0.010895
g0 : 0.000106 g : 0.001758
g+1 : 0.000209
g-1 : 0.000244
g+2 : 0.000130
g-2 : 0.000215
g+3 : 0.000180
g-3 : 0.000251
g+4 : 0.000114
g-4 : 0.000310
5 C s : 2.492406 s : 2.492406
pz : 0.917761 p : 2.750263
px : 0.908194
py : 0.924307
dz2 : 0.110770 d : 0.576518
dxz : 0.102691
dyz : 0.129533
dx2y2 : 0.085690
dxy : 0.147834
f0 : 0.007071 f : 0.059691
f+1 : 0.008716
f-1 : 0.009901
f+2 : 0.009516
f-2 : 0.007394
f+3 : 0.009094
f-3 : 0.007998
g0 : 0.000103 g : 0.001730
g+1 : 0.000170
g-1 : 0.000279
g+2 : 0.000198
g-2 : 0.000160
g+3 : 0.000213
g-3 : 0.000241
g+4 : 0.000252
g-4 : 0.000113
6 C s : 2.487320 s : 2.487320
pz : 0.915833 p : 2.751086
px : 0.910593
py : 0.924661
dz2 : 0.099163 d : 0.566826
dxz : 0.155189
dyz : 0.095210
dx2y2 : 0.128964
dxy : 0.088299
f0 : 0.008997 f : 0.059579
f+1 : 0.009654
f-1 : 0.006837
f+2 : 0.010621
f-2 : 0.006981
f+3 : 0.008572
f-3 : 0.007917
g0 : 0.000198 g : 0.001725
g+1 : 0.000118
g-1 : 0.000222
g+2 : 0.000223
g-2 : 0.000191
g+3 : 0.000209
g-3 : 0.000211
g+4 : 0.000207
g-4 : 0.000146
7 C s : 2.489131 s : 2.489131
pz : 0.925590 p : 2.738075
px : 0.910947
py : 0.901538
dz2 : 0.134594 d : 0.724667
dxz : 0.160468
dyz : 0.123597
dx2y2 : 0.165960
dxy : 0.140048
f0 : 0.008766 f : 0.073465
f+1 : 0.011359
f-1 : 0.008588
f+2 : 0.012646
f-2 : 0.007957
f+3 : 0.014014
f-3 : 0.010134
g0 : 0.000156 g : 0.002252
g+1 : 0.000256
g-1 : 0.000266
g+2 : 0.000312
g-2 : 0.000188
g+3 : 0.000184
g-3 : 0.000279
g+4 : 0.000295
g-4 : 0.000318
8 C s : 2.489372 s : 2.489372
pz : 0.932704 p : 2.764233
px : 0.896870
py : 0.934659
dz2 : 0.142311 d : 0.581735
dxz : 0.134706
dyz : 0.049286
dx2y2 : 0.161549
dxy : 0.093884
f0 : 0.008189 f : 0.061075
f+1 : 0.008781
f-1 : 0.008223
f+2 : 0.008385
f-2 : 0.008712
f+3 : 0.008416
f-3 : 0.010369
g0 : 0.000142 g : 0.001860
g+1 : 0.000346
g-1 : 0.000114
g+2 : 0.000191
g-2 : 0.000182
g+3 : 0.000264
g-3 : 0.000157
g+4 : 0.000347
g-4 : 0.000116
9 C s : 2.554717 s : 2.554717
pz : 0.882698 p : 2.753805
px : 0.942244
py : 0.928864
dz2 : 0.128621 d : 0.547671
dxz : 0.080813
dyz : 0.097965
dx2y2 : 0.114798
dxy : 0.125474
f0 : 0.005147 f : 0.053143
f+1 : 0.007351
f-1 : 0.007295
f+2 : 0.009343
f-2 : 0.008238
f+3 : 0.007759
f-3 : 0.008009
g0 : 0.000276 g : 0.002887
g+1 : 0.000242
g-1 : 0.000405
g+2 : 0.000327
g-2 : 0.000291
g+3 : 0.000471
g-3 : 0.000404
g+4 : 0.000103
g-4 : 0.000368
10 H s : 0.778260 s : 0.778260
pz : 0.085124 p : 0.234847
px : 0.085100
py : 0.064623
dz2 : 0.014831 d : 0.063083
dxz : 0.014574
dyz : 0.010253
dx2y2 : 0.012465
dxy : 0.010960
f0 : 0.000197 f : 0.001686
f+1 : 0.000354
f-1 : 0.000135
f+2 : 0.000343
f-2 : 0.000306
f+3 : 0.000208
f-3 : 0.000142
11 H s : 0.735861 s : 0.735861
pz : 0.098874 p : 0.243759
px : 0.077279
py : 0.067607
dz2 : 0.021494 d : 0.065996
dxz : 0.016473
dyz : 0.014594
dx2y2 : 0.007140
dxy : 0.006295
f0 : 0.000494 f : 0.001676
f+1 : 0.000349
f-1 : 0.000197
f+2 : 0.000293
f-2 : 0.000248
f+3 : 0.000065
f-3 : 0.000031
12 H s : 0.744145 s : 0.744145
pz : 0.060719 p : 0.232978
px : 0.057488
py : 0.114771
dz2 : 0.005466 d : 0.065844
dxz : 0.001061
dyz : 0.021589
dx2y2 : 0.015610
dxy : 0.022118
f0 : 0.000218 f : 0.001692
f+1 : 0.000036
f-1 : 0.000202
f+2 : 0.000318
f-2 : 0.000057
f+3 : 0.000526
f-3 : 0.000335
13 H s : 0.735543 s : 0.735543
pz : 0.095525 p : 0.231050
px : 0.067601
py : 0.067924
dz2 : 0.020910 d : 0.068111
dxz : 0.015581
dyz : 0.014673
dx2y2 : 0.010024
dxy : 0.006922
f0 : 0.000425 f : 0.001769
f+1 : 0.000261
f-1 : 0.000276
f+2 : 0.000367
f-2 : 0.000273
f+3 : 0.000093
f-3 : 0.000074
14 H s : 0.752354 s : 0.752354
pz : 0.102261 p : 0.233541
px : 0.061253
py : 0.070026
dz2 : 0.020138 d : 0.065666
dxz : 0.015390
dyz : 0.018657
dx2y2 : 0.005367
dxy : 0.006114
f0 : 0.000455 f : 0.001700
f+1 : 0.000252
f-1 : 0.000367
f+2 : 0.000272
f-2 : 0.000271
f+3 : 0.000029
f-3 : 0.000053
15 H s : 0.746283 s : 0.746283
pz : 0.091413 p : 0.237138
px : 0.057338
py : 0.088387
dz2 : 0.018576 d : 0.066323
dxz : 0.010227
dyz : 0.015665
dx2y2 : 0.009999
dxy : 0.011856
f0 : 0.000308 f : 0.001704
f+1 : 0.000053
f-1 : 0.000403
f+2 : 0.000297
f-2 : 0.000354
f+3 : 0.000166
f-3 : 0.000122
16 H s : 0.754172 s : 0.754172
pz : 0.067914 p : 0.231666
px : 0.097556
py : 0.066196
dz2 : 0.009326 d : 0.065284
dxz : 0.015547
dyz : 0.006860
dx2y2 : 0.016502
dxy : 0.017050
f0 : 0.000120 f : 0.001697
f+1 : 0.000314
f-1 : 0.000093
f+2 : 0.000218
f-2 : 0.000257
f+3 : 0.000375
f-3 : 0.000319
17 H s : 0.747701 s : 0.747701
pz : 0.099653 p : 0.237271
px : 0.064459
py : 0.073159
dz2 : 0.019328 d : 0.065684
dxz : 0.016212
dyz : 0.016572
dx2y2 : 0.005356
dxy : 0.008216
f0 : 0.000375 f : 0.001693
f+1 : 0.000290
f-1 : 0.000344
f+2 : 0.000250
f-2 : 0.000328
f+3 : 0.000068
f-3 : 0.000039
18 H s : 0.755693 s : 0.755693
pz : 0.064990 p : 0.233413
px : 0.083562
py : 0.084861
dz2 : 0.006553 d : 0.065381
dxz : 0.011111
dyz : 0.013211
dx2y2 : 0.019358
dxy : 0.015148
f0 : 0.000182 f : 0.001700
f+1 : 0.000130
f-1 : 0.000152
f+2 : 0.000142
f-2 : 0.000366
f+3 : 0.000374
f-3 : 0.000354
19 H s : 0.747721 s : 0.747721
pz : 0.098660 p : 0.241299
px : 0.065184
py : 0.077455
dz2 : 0.020940 d : 0.065936
dxz : 0.015242
dyz : 0.016638
dx2y2 : 0.005346
dxy : 0.007770
f0 : 0.000420 f : 0.001696
f+1 : 0.000261
f-1 : 0.000385
f+2 : 0.000244
f-2 : 0.000292
f+3 : 0.000060
f-3 : 0.000035
20 H s : 0.739709 s : 0.739709
pz : 0.088193 p : 0.239084
px : 0.087627
py : 0.063264
dz2 : 0.017435 d : 0.066253
dxz : 0.015987
dyz : 0.013230
dx2y2 : 0.008931
dxy : 0.010670
f0 : 0.000260 f : 0.001709
f+1 : 0.000417
f-1 : 0.000149
f+2 : 0.000290
f-2 : 0.000376
f+3 : 0.000085
f-3 : 0.000132
21 H s : 0.749147 s : 0.749147
pz : 0.067396 p : 0.234186
px : 0.060441
py : 0.106348
dz2 : 0.008441 d : 0.065964
dxz : 0.004606
dyz : 0.018493
dx2y2 : 0.016066
dxy : 0.018358
f0 : 0.000134 f : 0.001703
f+1 : 0.000032
f-1 : 0.000336
f+2 : 0.000279
f-2 : 0.000213
f+3 : 0.000375
f-3 : 0.000336
22 H s : 0.736055 s : 0.736055
pz : 0.099003 p : 0.232854
px : 0.075634
py : 0.058217
dz2 : 0.021140 d : 0.068035
dxz : 0.016966
dyz : 0.015568
dx2y2 : 0.008253
dxy : 0.006108
f0 : 0.000453 f : 0.001770
f+1 : 0.000367
f-1 : 0.000232
f+2 : 0.000321
f-2 : 0.000281
f+3 : 0.000079
f-3 : 0.000036
23 H s : 0.743825 s : 0.743825
pz : 0.109161 p : 0.234884
px : 0.059832
py : 0.065890
dz2 : 0.021327 d : 0.065279
dxz : 0.019349
dyz : 0.018447
dx2y2 : 0.004129
dxy : 0.002028
f0 : 0.000552 f : 0.001668
f+1 : 0.000423
f-1 : 0.000350
f+2 : 0.000213
f-2 : 0.000107
f+3 : 0.000015
f-3 : 0.000008
24 H s : 0.743514 s : 0.743514
pz : 0.061996 p : 0.233622
px : 0.055779
py : 0.115847
dz2 : 0.005705 d : 0.065679
dxz : 0.000225
dyz : 0.022442
dx2y2 : 0.015833
dxy : 0.021474
f0 : 0.000206 f : 0.001688
f+1 : 0.000039
f-1 : 0.000220
f+2 : 0.000359
f-2 : 0.000003
f+3 : 0.000521
f-3 : 0.000340
25 H s : 0.778186 s : 0.778186
pz : 0.058856 p : 0.234517
px : 0.108665
py : 0.066996
dz2 : 0.005557 d : 0.063083
dxz : 0.017191
dyz : 0.003383
dx2y2 : 0.018834
dxy : 0.018118
f0 : 0.000214 f : 0.001687
f+1 : 0.000174
f-1 : 0.000065
f+2 : 0.000170
f-2 : 0.000194
f+3 : 0.000522
f-3 : 0.000348
*****************************
* 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 C 6.1773 6.0000 -0.1773 3.8213 3.8213 -0.0000
1 C 6.1345 6.0000 -0.1345 3.7280 3.7280 -0.0000
2 C 6.1426 6.0000 -0.1426 3.3741 3.3741 -0.0000
3 C 6.2190 6.0000 -0.2190 3.5863 3.5863 -0.0000
4 C 6.2616 6.0000 -0.2616 3.7102 3.7102 0.0000
5 C 6.2652 6.0000 -0.2652 3.7492 3.7492 -0.0000
6 C 6.1607 6.0000 -0.1607 3.5684 3.5684 0.0000
7 C 6.1952 6.0000 -0.1952 3.4477 3.4477 0.0000
8 C 6.1650 6.0000 -0.1650 3.7421 3.7421 0.0000
9 C 6.2234 6.0000 -0.2234 3.8809 3.8809 -0.0000
10 H 0.8900 1.0000 0.1100 1.0155 1.0155 0.0000
11 H 0.8731 1.0000 0.1269 0.9919 0.9919 -0.0000
12 H 0.8814 1.0000 0.1186 1.0015 1.0015 0.0000
13 H 0.8505 1.0000 0.1495 1.0277 1.0277 -0.0000
14 H 0.8843 1.0000 0.1157 1.0085 1.0085 -0.0000
15 H 0.8863 1.0000 0.1137 1.0130 1.0130 -0.0000
16 H 0.8843 1.0000 0.1157 1.0043 1.0043 0.0000
17 H 0.8713 1.0000 0.1287 1.0049 1.0049 0.0000
18 H 0.8843 1.0000 0.1157 0.9987 0.9987 -0.0000
19 H 0.8852 1.0000 0.1148 1.0113 1.0113 0.0000
20 H 0.8542 1.0000 0.1458 0.9944 0.9944 -0.0000
21 H 0.8942 1.0000 0.1058 1.0209 1.0209 0.0000
22 H 0.8589 1.0000 0.1411 1.0202 1.0202 0.0000
23 H 0.8874 1.0000 0.1126 1.0088 1.0088 0.0000
24 H 0.8838 1.0000 0.1162 1.0025 1.0025 -0.0000
25 H 0.8863 1.0000 0.1137 1.0153 1.0153 -0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 0.9797 B( 0-C , 9-C ) : 1.7911 B( 0-C , 10-H ) : 1.0125
B( 1-C , 2-C ) : 0.8073 B( 1-C , 11-H ) : 0.9375 B( 1-C , 12-H ) : 0.9769
B( 2-C , 3-C ) : 0.7740 B( 2-C , 7-C ) : 0.7100 B( 2-C , 13-H ) : 0.9969
B( 3-C , 4-C ) : 0.8426 B( 3-C , 14-H ) : 1.0111 B( 3-C , 15-H ) : 0.9991
B( 4-C , 5-C ) : 0.8538 B( 4-C , 16-H ) : 0.9954 B( 4-C , 17-H ) : 0.9968
B( 5-C , 6-C ) : 0.8356 B( 5-C , 18-H ) : 0.9942 B( 5-C , 19-H ) : 1.0012
B( 6-C , 7-C ) : 0.8129 B( 6-C , 20-H ) : 0.9724 B( 6-C , 21-H ) : 1.0037
B( 7-C , 8-C ) : 0.8094 B( 7-C , 22-H ) : 1.0033 B( 8-C , 9-C ) : 1.0008
B( 8-C , 23-H ) : 0.9734 B( 8-C , 24-H ) : 0.9742 B( 9-C , 25-H ) : 1.0112
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 2 min 11 sec
Total time .... 131.602 sec
Sum of individual times .... 125.270 sec ( 95.2%)
SCF preparation .... 0.937 sec ( 0.7%)
Fock matrix formation .... 115.619 sec ( 87.9%)
Startup .... 0.228 sec ( 0.2% of F)
Split-RI-J .... 70.035 sec ( 60.6% of F)
XC integration .... 50.538 sec ( 43.7% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 3.107 sec ( 6.1% of XC)
Density eval. .... 18.208 sec ( 36.0% of XC)
XC-Functional eval. .... 0.188 sec ( 0.4% of XC)
XC-Potential eval. .... 23.699 sec ( 46.9% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.867 sec ( 0.7%)
Total Energy calculation .... 0.396 sec ( 0.3%)
Population analysis .... 0.306 sec ( 0.2%)
Orbital Transformation .... 0.828 sec ( 0.6%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 3.483 sec ( 2.6%)
SOSCF solution .... 2.834 sec ( 2.2%)
Finished LeanSCF after 131.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 174.6 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY INTEGRAL CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 26
Number of basis functions ... 1248
Max core memory ... 4096 MB
Dipole integrals ... YES
Quadrupole integrals ... NO
Linear momentum integrals ... NO
Angular momentum integrals ... NO
Higher moments length integrals ... NO
Higher moments velocity integrals ... NO
Kinetic energy integrals ... NO
GIAO right hand sides ... YES
GIAO dipole derivative integrals ... NO
SOC integrals ... NO
EPR diamagnetic integrals (GIAO) ... NO
EPR gauge integrals ... NO
Field gradient integrals ... NO ( 0 nuclei)
Spin-dipole/Fermi contact integrals ... NO ( 0 nuclei)
Contact density integrals ... NO ( 0 nuclei)
Nucleus-orbit integrals ... NO ( 0 nuclei)
Geometric perturbations ... NO ( 26 nuclei)
Tau option for meta-GGA DFT with GIAOs ... Dobson
Choice of electric origin ... Center of mass
Position of electric origin ... ( -0.2603, 0.0197, 0.0448)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000)
Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec)
Calculating integrals ... GIAO Right Hand Sides
-> RI used in SCF. Same chosen for GIAO calculation.
One-electron GIAO integrals (SHARK) ... done ( 0.5 sec)
Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 45.3 sec)
DFT XC-terms ... done ( 69.0 sec)
Extracting occupied and virtual blocks ...
Operator 0 NO= 38 NV=1210
Transforming and RHS contribution ... done
Adding eps_i * S(B)_ai terms ... done
Projecting overlap derivatives ... done ( 0.5 sec)
Recalculating density on grid ... done ( 2.1 sec)
Calculating the xc-kernel ... done ( 0.0 sec)
Building VXC[dS/dB_ij] ... done ( 15.2 sec)
Transforming to MO basis ... done
Summing VXC[dS/dB_ij] into RHS contribs.... done
GIAO Right hand sides done (133.7 sec)
Property integrals calculated in 134.0 sec
Maximum memory used throughout the entire PROPINT-calculation: 363.8 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -390.915138289778
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF RESPONSE CALCULATION
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 26
Number of basis functions ... 1248
Max core memory ... 4096 MB
Electric field perturbation ... NO
Quadrupolar field perturbation ... NO
Magnetic field perturbation (no GIAO) ... NO
Magnetic field perturbation (with GIAO) ... YES
Linear momentum (velocity) perturbation ... NO
Spin-orbit coupling perturbation ... NO
Choice of electric origin ... Center of mass
Position of electric origin ... -0.260310 0.019727 0.044781
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Nuclear geometric perturbations ... NO ( 78 perturbations)
Nucleus-orbit perturbations ... NO ( 0 perturbations)
Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations)
Total number of real perturbations ... 0
Total number of imaginary perturbations ... 3
Total number of triplet perturbations ... 0
Total number of SOC perturbations ... 0
Using XC Grid ... (orca_nmr.grid_cpscf.tmp)
Recalculating density on grid ... (orca_nmr.grho_cpscf0.tmp) done
Calculating the xc-kernel ... (orca_nmr.fxc_cpscf0.tmp) done
***************************
* IMAGINARY PERTURBATIONS *
***************************
-------------------
SHARK CP-SCF DRIVER
-------------------
Dimension of the orbital basis ... 1248
Dimension of the CPSCF-problem ... 45980
Number of operators ... 1
Max. number of iterations ... 128
Convergence Tolerance ... 1.0e-04
Number of perturbations ... 3
Perturbation type ... IMAGINARY
----------------------------
POPLE LINEAR EQUATION SOLVER
----------------------------
ITERATION 0: ||err||_max = 1.3414e-01 ( 3.5 sec 0/ 3 done)
ITERATION 1: ||err||_max = 1.6803e-03 ( 3.4 sec 0/ 3 done)
ITERATION 2: ||err||_max = 1.8508e-05 ( 3.5 sec 3/ 3 done)
CP-SCF equations solved in 10.5 sec
Response densities calculated in 0.3 sec
Maximum memory used throughout the entire SCFRESP-calculation: 212.5 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca_nmr.gbw
Number of atoms ... 26
Number of basis functions ... 1248
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 ... -0.260310 0.019727 0.044781
General magnetic properties:
Magnetizability ... NO
EPR properties:
g-Tensor (aka g-matrix) ... NO
Zero-Field splitting spin-orbit ... NO
Zero-field splitting spin-spin ... NO
Hyperfine couplings ... NO ( 0 nuclei)
Quadrupole couplings ... NO ( 0 nuclei)
Contact density ... NO ( 0 nuclei)
NMR properties:
Chemical shifts ... YES ( 26 nuclei)
Spin-rotation constants ... NO ( 0 nuclei)
Spin-spin couplings ... NO ( 0 nuclei, 0 pairs)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Properties with geometric perturbations:
SCF Hessian ... NO
IR spectrum ... NO
VCD spectrum ... NO
X-ray spectroscopy properties:
SCF XES/XAS/RIXS spectra ... NO
SCF SOC stabilization energy ... NO
Diagonal Born-Oppenheimer correction ... NO
-------------
DIPOLE MOMENT
-------------
Method : SCF
Type of density : Electron Density
Multiplicity : 1
Irrep : 0
Energy : -390.9151382897780422 Eh
Basis : AO
X Y Z
Electronic contribution: -3.527133749 0.273684148 0.500863888
Nuclear contribution : 3.667901781 -0.277962939 -0.416441357
-----------------------------------------
Total Dipole Moment : 0.140768031 -0.004278791 0.084422531
-----------------------------------------
Magnitude (a.u.) : 0.164198387
Magnitude (Debye) : 0.417359133
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.077044 0.037410 0.032305
Rotational constants in MHz : 2309.729500 1121.538493 968.478205
Dipole components along the rotational axes:
x,y,z [a.u.] : -0.136533 0.025638 -0.087536
x,y,z [Debye]: -0.347040 0.065167 -0.222498
Dipole moment calculation done in 0.1 sec
GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 5.6 sec)
-------------------
CHEMICAL SHIELDINGS (ppm)
-------------------
Method : SCF
Type of density : Electron Density
Type of derivative : Magnetic Field (with GIAOs) (Direction=X)
Multiplicity : 1
Irrep : 0
Basis : AO
--------------
Nucleus 0C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
262.731 9.862 6.296
10.164 252.161 -14.760
7.479 -17.400 240.343
Paramagnetic contribution to the shielding tensor (ppm):
-289.249 -18.822 -80.466
-23.022 -163.626 58.729
-78.653 68.315 -172.713
Total shielding tensor (ppm):
-26.517 -8.960 -74.171
-12.858 88.535 43.970
-71.175 50.914 67.630
Diagonalized sT*s matrix:
sDSO 267.825 261.323 226.088 iso= 251.745
sPSO -221.629 -323.781 -80.178 iso= -208.529
--------------- --------------- ---------------
Total 46.196 -62.458 145.910 iso= 43.216
Orientation:
X 0.5474330 -0.7639990 -0.3415005
Y 0.7263199 0.2310744 0.6473516
Z -0.4156639 -0.6024202 0.6814054
--------------
Nucleus 1C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
247.461 2.445 7.232
-0.191 240.083 -0.770
4.563 0.940 243.297
Paramagnetic contribution to the shielding tensor (ppm):
-86.694 4.508 -0.001
1.862 -113.518 5.991
4.290 3.405 -106.285
Total shielding tensor (ppm):
160.767 6.954 7.231
1.671 126.565 5.221
8.853 4.345 137.012
Diagonalized sT*s matrix:
sDSO 240.499 239.744 250.598 iso= 243.614
sPSO -115.831 -104.122 -86.545 iso= -102.166
--------------- --------------- ---------------
Total 124.669 135.622 164.053 iso= 141.448
Orientation:
X 0.0461375 0.3372655 0.9402783
Y -0.9398682 -0.3042191 0.1552368
Z 0.3384066 -0.8908999 0.3029492
--------------
Nucleus 2C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
250.664 4.870 2.566
2.079 246.928 -0.589
2.980 -2.268 234.108
Paramagnetic contribution to the shielding tensor (ppm):
-105.569 -3.313 -3.987
-8.557 -103.764 1.188
-12.422 1.800 -89.580
Total shielding tensor (ppm):
145.095 1.557 -1.421
-6.479 143.164 0.599
-9.442 -0.468 144.528
Diagonalized sT*s matrix:
sDSO 246.673 245.361 239.667 iso= 243.900
sPSO -107.948 -102.003 -88.962 iso= -99.638
--------------- --------------- ---------------
Total 138.725 143.359 150.704 iso= 144.263
Orientation:
X -0.6673642 -0.0826856 -0.7401271
Y -0.3710183 0.8986205 0.2341509
Z -0.6457324 -0.4308647 0.6303850
--------------
Nucleus 3C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
247.800 1.896 -3.784
6.804 245.600 6.348
2.533 7.542 229.654
Paramagnetic contribution to the shielding tensor (ppm):
-88.288 2.162 1.986
-6.064 -103.699 -13.848
0.104 -8.623 -92.458
Total shielding tensor (ppm):
159.512 4.059 -1.798
0.740 141.902 -7.500
2.638 -1.081 137.196
Diagonalized sT*s matrix:
sDSO 240.186 233.914 248.954 iso= 241.018
sPSO -105.631 -89.692 -89.121 iso= -94.815
--------------- --------------- ---------------
Total 134.555 144.222 159.833 iso= 146.203
Orientation:
X -0.0620739 -0.1273067 -0.9899191
Y 0.5290437 0.8368333 -0.1407936
Z 0.8463212 -0.5324501 0.0154053
--------------
Nucleus 4C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
249.500 -0.117 -0.683
-2.129 239.291 7.453
5.882 7.800 230.001
Paramagnetic contribution to the shielding tensor (ppm):
-93.466 -2.046 1.989
2.399 -83.816 -1.171
-9.542 -6.157 -75.297
Total shielding tensor (ppm):
156.033 -2.162 1.306
0.270 155.476 6.283
-3.660 1.644 154.704
Diagonalized sT*s matrix:
sDSO 226.867 249.044 242.881 iso= 239.597
sPSO -75.771 -93.610 -83.198 iso= -84.193
--------------- --------------- ---------------
Total 151.096 155.434 159.683 iso= 155.404
Orientation:
X 0.0429472 0.9245356 -0.3786679
Y -0.6703724 0.3076955 0.6752217
Z 0.7407809 0.2248496 0.6329978
--------------
Nucleus 5C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
244.031 3.491 -6.208
2.028 236.410 6.856
-11.383 7.736 236.548
Paramagnetic contribution to the shielding tensor (ppm):
-87.328 2.805 5.686
3.768 -82.582 0.214
9.666 -5.165 -83.975
Total shielding tensor (ppm):
156.703 6.295 -0.522
5.796 153.828 7.070
-1.718 2.570 152.573
Diagonalized sT*s matrix:
sDSO 226.078 248.883 242.028 iso= 238.997
sPSO -80.168 -93.730 -79.988 iso= -84.629
--------------- --------------- ---------------
Total 145.910 155.153 162.041 iso= 154.368
Orientation:
X -0.4451471 -0.5596735 -0.6990062
Y 0.6921719 0.2801823 -0.6651285
Z -0.5681040 0.7799125 -0.2626679
--------------
Nucleus 6C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
242.689 1.238 -8.945
-0.434 244.615 11.478
-7.254 8.999 242.872
Paramagnetic contribution to the shielding tensor (ppm):
-86.409 9.137 -4.403
4.989 -92.875 -5.586
-10.686 -3.398 -95.666
Total shielding tensor (ppm):
156.279 10.375 -13.347
4.556 151.740 5.892
-17.940 5.601 147.205
Diagonalized sT*s matrix:
sDSO 230.380 251.656 248.139 iso= 243.392
sPSO -99.006 -96.279 -79.665 iso= -91.650
--------------- --------------- ---------------
Total 131.374 155.377 168.474 iso= 151.742
Orientation:
X 0.5681413 0.0915876 -0.8178186
Y -0.4048218 0.8963327 -0.1808506
Z 0.7164739 0.4338195 0.5463203
--------------
Nucleus 7C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
247.951 2.925 -2.072
1.917 249.706 3.426
-8.556 6.437 236.902
Paramagnetic contribution to the shielding tensor (ppm):
-101.016 -1.702 -4.779
-5.288 -105.058 1.517
13.290 -4.493 -88.795
Total shielding tensor (ppm):
146.936 1.223 -6.852
-3.371 144.648 4.943
4.734 1.944 148.106
Diagonalized sT*s matrix:
sDSO 242.996 244.195 247.368 iso= 244.853
sPSO -100.501 -97.787 -96.581 iso= -98.290
--------------- --------------- ---------------
Total 142.495 146.407 150.787 iso= 146.563
Orientation:
X 0.0754357 0.9321195 -0.3542072
Y 0.8640267 0.1162182 0.4898481
Z -0.4977623 0.3429965 0.7966091
--------------
Nucleus 8C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
248.235 2.267 3.411
2.112 239.199 -3.540
-2.926 -4.663 242.081
Paramagnetic contribution to the shielding tensor (ppm):
-93.911 -2.320 -9.210
-5.720 -103.895 11.403
4.175 11.885 -104.101
Total shielding tensor (ppm):
154.324 -0.053 -5.799
-3.608 135.305 7.863
1.249 7.222 137.980
Diagonalized sT*s matrix:
sDSO 244.374 238.460 246.681 iso= 243.172
sPSO -115.388 -94.946 -91.573 iso= -100.635
--------------- --------------- ---------------
Total 128.986 143.514 155.108 iso= 142.536
Orientation:
X 0.0149234 0.2650934 -0.9641073
Y -0.7675300 0.6210125 0.1588746
Z 0.6408393 0.7376103 0.2127347
--------------
Nucleus 9C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
260.633 5.494 8.060
6.869 250.112 -19.739
10.345 -18.277 244.103
Paramagnetic contribution to the shielding tensor (ppm):
-305.334 -43.031 -61.961
-34.520 -158.289 58.311
-68.262 57.990 -152.643
Total shielding tensor (ppm):
-44.701 -37.536 -53.901
-27.651 91.823 38.572
-57.917 39.713 91.460
Diagonalized sT*s matrix:
sDSO 266.676 263.589 224.584 iso= 251.616
sPSO -224.204 -318.448 -73.615 iso= -205.422
--------------- --------------- ---------------
Total 42.472 -54.859 150.969 iso= 46.194
Orientation:
X -0.1900009 0.9382241 -0.2891975
Y 0.6827370 0.3379438 0.6478149
Z -0.7055281 0.0743604 0.7047700
--------------
Nucleus 10H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
34.778 -4.075 10.136
-1.544 25.002 -7.229
10.470 -9.602 25.462
Paramagnetic contribution to the shielding tensor (ppm):
-8.603 4.880 -9.948
1.992 0.596 5.527
-10.065 8.382 -1.349
Total shielding tensor (ppm):
26.176 0.805 0.187
0.448 25.598 -1.702
0.405 -1.220 24.113
Diagonalized sT*s matrix:
sDSO 15.615 43.543 26.085 iso= 28.414
sPSO 7.491 -17.539 0.692 iso= -3.119
--------------- --------------- ---------------
Total 23.106 26.004 26.777 iso= 25.296
Orientation:
X -0.1885138 -0.7833922 -0.5922493
Y 0.5347486 0.4239385 -0.7309720
Z 0.8237150 -0.4545028 0.3389996
--------------
Nucleus 11H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
30.309 -3.041 -5.261
-0.547 27.270 2.706
-3.527 5.512 36.306
Paramagnetic contribution to the shielding tensor (ppm):
-1.211 1.818 4.487
-0.310 -0.898 -3.684
2.489 -6.958 -4.598
Total shielding tensor (ppm):
29.098 -1.223 -0.774
-0.857 26.372 -0.978
-1.038 -1.447 31.708
Diagonalized sT*s matrix:
sDSO 28.092 29.510 36.283 iso= 31.295
sPSO -2.417 -0.135 -4.154 iso= -2.236
--------------- --------------- ---------------
Total 25.675 29.374 32.129 iso= 29.059
Orientation:
X 0.3411728 0.9103350 -0.2342888
Y 0.9092364 -0.3828355 -0.1634812
Z 0.2385168 0.1572486 0.9583228
--------------
Nucleus 12H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
25.633 -2.727 -0.596
-2.687 40.765 -0.036
-1.192 -0.599 26.224
Paramagnetic contribution to the shielding tensor (ppm):
2.350 0.987 2.516
0.694 -7.207 -2.182
2.469 -1.057 -0.321
Total shielding tensor (ppm):
27.984 -1.740 1.920
-1.993 33.558 -2.218
1.277 -1.657 25.902
Diagonalized sT*s matrix:
sDSO 27.191 25.607 39.824 iso= 30.874
sPSO -2.250 2.155 -5.082 iso= -1.726
--------------- --------------- ---------------
Total 24.941 27.762 34.742 iso= 29.148
Orientation:
X -0.4109018 -0.8559435 0.3138796
Y 0.1191399 -0.3917492 -0.9123257
Z 0.9038614 -0.3374807 0.2629475
--------------
Nucleus 13H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
31.657 -1.946 -2.563
-4.053 33.372 7.144
-6.048 6.505 34.227
Paramagnetic contribution to the shielding tensor (ppm):
-3.528 0.938 0.356
3.396 -4.667 -2.876
4.193 -2.432 -3.493
Total shielding tensor (ppm):
28.129 -1.008 -2.207
-0.657 28.705 4.268
-1.855 4.073 30.734
Diagonalized sT*s matrix:
sDSO 26.967 29.595 42.694 iso= 33.085
sPSO -1.693 -1.995 -7.999 iso= -3.896
--------------- --------------- ---------------
Total 25.274 27.600 34.695 iso= 29.190
Orientation:
X -0.2469707 0.9201263 -0.3039295
Y 0.7252316 0.3835289 0.5717907
Z -0.6426854 0.0792037 0.7620251
--------------
Nucleus 14H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
27.330 3.516 2.542
7.245 30.838 8.173
4.498 5.977 33.558
Paramagnetic contribution to the shielding tensor (ppm):
1.436 -2.045 -0.359
-5.579 -1.885 -3.180
-2.468 -0.951 -3.797
Total shielding tensor (ppm):
28.766 1.471 2.183
1.666 28.953 4.993
2.030 5.027 29.761
Diagonalized sT*s matrix:
sDSO 25.302 24.427 41.998 iso= 30.576
sPSO -0.991 3.332 -6.587 iso= -1.415
--------------- --------------- ---------------
Total 24.311 27.759 35.411 iso= 29.160
Orientation:
X 0.0751322 0.9274641 0.3662861
Y 0.7196811 -0.3046898 0.6238776
Z -0.6902277 -0.2167358 0.6903704
--------------
Nucleus 15H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
27.031 3.839 -3.623
4.008 34.676 -6.205
1.316 -0.706 30.142
Paramagnetic contribution to the shielding tensor (ppm):
3.065 -2.039 2.820
-2.772 -1.512 2.662
-1.786 -2.621 -3.503
Total shielding tensor (ppm):
30.096 1.800 -0.803
1.235 33.164 -3.543
-0.470 -3.328 26.639
Diagonalized sT*s matrix:
sDSO 28.336 25.557 37.956 iso= 30.616
sPSO -3.173 4.005 -2.783 iso= -0.650
--------------- --------------- ---------------
Total 25.164 29.562 35.172 iso= 29.966
Orientation:
X -0.0024221 -0.9527918 -0.3036149
Y 0.3967018 0.2777877 -0.8749067
Z 0.9179444 -0.1225637 0.3773013
--------------
Nucleus 16H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
39.294 6.505 -5.542
4.036 22.049 -4.311
-1.251 -1.680 22.981
Paramagnetic contribution to the shielding tensor (ppm):
-3.788 -3.980 3.370
-1.690 5.838 4.687
-1.074 1.716 2.889
Total shielding tensor (ppm):
35.506 2.525 -2.171
2.346 27.887 0.376
-2.325 0.036 25.870
Diagonalized sT*s matrix:
sDSO 23.219 19.451 41.654 iso= 28.108
sPSO 1.916 8.046 -5.023 iso= 1.646
--------------- --------------- ---------------
Total 25.135 27.496 36.631 iso= 29.754
Orientation:
X 0.2693675 -0.1787830 -0.9462969
Y -0.3097483 0.9143197 -0.2609127
Z 0.9118646 0.3633953 0.1909103
--------------
Nucleus 17H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
30.896 -1.609 3.535
-0.921 26.357 -3.385
2.208 -3.427 30.307
Paramagnetic contribution to the shielding tensor (ppm):
-0.399 -0.562 0.809
-0.896 1.246 1.854
1.291 1.729 0.343
Total shielding tensor (ppm):
30.496 -2.171 4.343
-1.817 27.604 -1.531
3.499 -1.698 30.650
Diagonalized sT*s matrix:
sDSO 28.154 24.661 34.745 iso= 29.187
sPSO -1.731 2.330 0.591 iso= 0.397
--------------- --------------- ---------------
Total 26.423 26.991 35.336 iso= 29.583
Orientation:
X 0.6901685 -0.2809327 0.6668915
Y 0.6034716 0.7320262 -0.3161639
Z -0.3993613 0.6206564 0.6747564
--------------
Nucleus 18H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
31.260 -8.006 -4.688
-10.171 29.138 2.344
-7.244 5.275 26.842
Paramagnetic contribution to the shielding tensor (ppm):
0.062 4.642 1.325
7.242 1.235 0.768
3.469 -1.974 0.054
Total shielding tensor (ppm):
31.322 -3.364 -3.363
-2.928 30.372 3.112
-3.775 3.300 26.896
Diagonalized sT*s matrix:
sDSO 23.797 20.996 42.447 iso= 29.080
sPSO 0.686 6.672 -6.008 iso= 0.450
--------------- --------------- ---------------
Total 24.483 27.668 36.440 iso= 29.530
Orientation:
X 0.3171258 0.6678035 -0.6734016
Y -0.3144151 0.7439268 0.5896746
Z 0.8947482 0.0247266 0.4458859
--------------
Nucleus 19H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
27.925 -2.451 -2.428
-2.471 27.718 -1.546
-0.655 -2.573 33.631
Paramagnetic contribution to the shielding tensor (ppm):
0.211 2.641 1.248
2.568 -1.269 -0.065
0.107 0.528 0.337
Total shielding tensor (ppm):
28.136 0.190 -1.179
0.097 26.448 -1.610
-0.548 -2.045 33.968
Diagonalized sT*s matrix:
sDSO 26.956 27.944 34.373 iso= 29.758
sPSO -0.930 0.073 0.136 iso= -0.240
--------------- --------------- ---------------
Total 26.026 28.018 34.509 iso= 29.518
Orientation:
X 0.0278174 0.9910166 -0.1308139
Y 0.9727084 -0.0569932 -0.2249224
Z 0.2303574 0.1209870 0.9655556
--------------
Nucleus 20H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
30.830 -0.932 6.623
1.748 28.384 9.902
6.495 4.439 34.893
Paramagnetic contribution to the shielding tensor (ppm):
-0.212 2.290 -4.441
-0.472 -0.963 -7.069
-5.766 -1.677 -4.662
Total shielding tensor (ppm):
30.617 1.359 2.182
1.276 27.421 2.833
0.729 2.762 30.231
Diagonalized sT*s matrix:
sDSO 24.283 27.802 42.021 iso= 31.369
sPSO 1.384 1.465 -8.686 iso= -1.946
--------------- --------------- ---------------
Total 25.667 29.268 33.335 iso= 29.423
Orientation:
X -0.0759051 -0.8159265 0.5731512
Y 0.8616020 0.2356475 0.4495690
Z -0.5018769 0.5279528 0.6851171
--------------
Nucleus 21H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
26.989 -2.131 2.435
-3.678 39.841 0.274
1.264 1.176 28.618
Paramagnetic contribution to the shielding tensor (ppm):
0.795 0.940 -4.798
1.699 -4.284 -1.772
-2.716 -1.900 -2.939
Total shielding tensor (ppm):
27.784 -1.191 -2.363
-1.978 35.557 -1.499
-1.452 -0.724 25.679
Diagonalized sT*s matrix:
sDSO 29.787 25.343 40.319 iso= 31.816
sPSO -5.512 3.481 -4.398 iso= -2.143
--------------- --------------- ---------------
Total 24.275 28.824 35.920 iso= 29.673
Orientation:
X 0.5310128 0.8279721 -0.1802433
Y 0.1651992 0.1074738 0.9803870
Z 0.8311045 -0.5503741 -0.0797103
--------------
Nucleus 22H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
33.632 -0.735 4.502
-1.201 31.471 -0.681
4.713 0.369 35.914
Paramagnetic contribution to the shielding tensor (ppm):
-4.856 0.704 -3.293
1.009 -5.481 -1.828
-2.338 -3.086 -3.237
Total shielding tensor (ppm):
28.776 -0.032 1.209
-0.191 25.991 -2.510
2.374 -2.717 32.678
Diagonalized sT*s matrix:
sDSO 31.762 31.060 38.195 iso= 33.672
sPSO -6.739 -2.778 -4.056 iso= -4.524
--------------- --------------- ---------------
Total 25.023 28.282 34.138 iso= 29.148
Orientation:
X -0.1362160 0.9385402 0.3171553
Y 0.9261410 0.2342995 -0.2955784
Z 0.3517215 -0.2534680 0.9011359
--------------
Nucleus 23H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
26.839 0.133 -3.143
-0.748 24.823 0.496
-7.475 2.465 38.031
Paramagnetic contribution to the shielding tensor (ppm):
1.493 0.113 -0.322
1.272 -0.101 -0.938
4.477 -3.475 -4.839
Total shielding tensor (ppm):
28.332 0.246 -3.466
0.524 24.723 -0.442
-2.998 -1.010 33.193
Diagonalized sT*s matrix:
sDSO 25.170 24.825 39.699 iso= 29.898
sPSO -0.514 1.895 -4.827 iso= -1.149
--------------- --------------- ---------------
Total 24.656 26.719 34.872 iso= 28.749
Orientation:
X 0.0412337 0.8960343 -0.4420659
Y -0.9964733 0.0045181 -0.0837884
Z -0.0730800 0.4439618 0.8930606
--------------
Nucleus 24H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
25.449 3.949 1.031
2.432 39.138 1.139
-1.039 -2.525 26.118
Paramagnetic contribution to the shielding tensor (ppm):
3.527 -1.743 -1.879
-0.039 -5.854 -3.359
-0.180 1.187 -0.404
Total shielding tensor (ppm):
28.976 2.206 -0.848
2.392 33.284 -2.220
-1.219 -1.339 25.714
Diagonalized sT*s matrix:
sDSO 26.442 25.415 38.847 iso= 30.235
sPSO -1.210 2.584 -4.105 iso= -0.910
--------------- --------------- ---------------
Total 25.232 27.999 34.743 iso= 29.325
Orientation:
X 0.1624375 0.9034323 0.3967671
Y 0.1746770 -0.4220853 0.8895684
Z 0.9711344 -0.0751932 -0.2263713
--------------
Nucleus 25H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
41.815 8.769 1.170
8.094 24.349 -4.806
4.614 -4.317 18.370
Paramagnetic contribution to the shielding tensor (ppm):
-15.863 -8.657 -0.745
-7.236 1.362 3.200
-4.557 2.713 6.375
Total shielding tensor (ppm):
25.952 0.112 0.425
0.858 25.711 -1.606
0.057 -1.604 24.745
Diagonalized sT*s matrix:
sDSO 14.337 39.850 30.347 iso= 28.178
sPSO 9.121 -13.868 -3.379 iso= -2.709
--------------- --------------- ---------------
Total 23.458 25.982 26.968 iso= 25.469
Orientation:
X -0.1894310 -0.9472804 -0.2584101
Y 0.5976835 0.0975596 -0.7957742
Z 0.7790316 -0.3051918 0.5476930
--------------------------------
CHEMICAL SHIELDING SUMMARY (ppm)
--------------------------------
Nucleus Element Isotropic Anisotropy
------- ------- ------------ ------------
0 C 43.216 154.041
1 C 141.448 33.908
2 C 144.263 9.663
3 C 146.203 20.444
4 C 155.404 6.417
5 C 154.368 11.509
6 C 151.742 25.099
7 C 146.563 6.336
8 C 142.536 18.858
9 C 46.194 157.163
10 H 25.296 2.223
11 H 29.059 4.605
12 H 29.148 8.391
13 H 29.190 8.258
14 H 29.160 9.376
15 H 29.966 7.809
16 H 29.754 10.315
17 H 29.583 8.629
18 H 29.530 10.364
19 H 29.518 7.487
20 H 29.423 5.868
21 H 29.673 9.371
22 H 29.148 7.485
23 H 28.749 9.185
24 H 29.325 8.127
25 H 25.469 2.248
NMR shielding tensor and spin rotation calculation done in 5.7 sec
Maximum memory used throughout the entire PROP-calculation: 163.5 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_nmr.bibtex that contains the list in bibtex format
You can import this file easily into all common literature databanks and citation aid programs
List of essential papers. We consider these as the minimum necessary citations
1. Neese, F.
Software update: the ORCA program system, version 6.0
WIRES Comput. Molec. Sci. 2025 15(1), e70019
doi.org/10.1002/wcms.7019
List of papers to cite with high priority. The work reported in these papers was absolutely
necessary for this run to complete.
Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers
Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything.
Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited
1. Neese, F.
An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
J. Comp. Chem. 2003 24(14), 1740-1747
doi.org/10.1002/jcc.10318
2. Stoychev, G.L.; Auer, A.A.; Neese, F.
Automatic Generation of Auxiliary Basis Sets
J. Theo. Comp. Chem. 2017 13 , 554-562
doi.org/10.1021/acs.jctc.6b01041
3. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F.
Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals
J. Chem. Theory Comput. 2018 14(2), 619-637
doi.org/10.1021/acs.jctc.7b01006
4. Neese, F.
The SHARK Integral Generation and Digestion System
J. Comp. Chem. 2022 44(3), 381
doi.org/10.1002/jcc.26942
List of suggested additional citations. These are papers that are important in the 'surrounding' of
of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation.
1. Neese, F.
The ORCA program system
WIRES Comput. Molec. Sci. 2012 2(1), 73-78
doi.org/10.1002/wcms.81
2. Neese, F.
Software update: the ORCA program system, version 4.0
WIRES Comput. Molec. Sci. 2018 8(1), 1-6
doi.org/10.1002/wcms.1327
3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C.
The ORCA quantum chemistry program package
J. Chem. Phys. 2020 152(22), 224108
doi.org/10.1063/5.0004608
4. Neese, F.
Software update: The ORCA program system—Version 5.0
WIRES Comput. Molec. Sci. 2022 12(1), e1606
doi.org/10.1002/wcms.1606
List of optional additional citations
1. Neese, F.
Approximate second-order SCF convergence for spin unrestricted wavefunctions
Chem. Phys. Lett. 2000 325(1-3), 93-98
doi.org/10.1016/s0009-2614(00)00662-x
Timings for individual modules:
Sum of individual times ... 295.242 sec (= 4.921 min)
Startup calculation ... 6.399 sec (= 0.107 min) 2.2 %
SCF iterations ... 134.917 sec (= 2.249 min) 45.7 %
Property integrals ... 134.939 sec (= 2.249 min) 45.7 %
SCF Response ... 12.116 sec (= 0.202 min) 4.1 %
Property calculations ... 6.871 sec (= 0.115 min) 2.3 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 4 minutes 56 seconds 135 msec
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