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*****************
* O R C A *
*****************
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,#########################################, ''#####,
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,##################################################,,,,####,
,###########'''' ''''###############################
,#####'' ,,,,##########,,,, '''####''' '####
,##' ,,,,###########################,,, '##
' ,,###'''' '''############,,,
,,##'' '''############,,,, ,,,,,,###''
,#'' '''#######################'''
' ''''####''''
,#######, #######, ,#######, ##
,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
## ## ####### ## ,######, #####, #
'#, ,#' ## ## '#, ,#' ,# #, #, # #
'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
Program Version 6.1.0 - RELEASE -
(GIT: $679e74b$)
($2025-06-10 18:02:51 +0200$)
With contributions from (in alphabetic order):
[Max-Planck-Institut fuer Kohlenforschung]
Daniel Aravena : Magnetic Suceptibility
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Dmytro Bykov : pre 5.0 version of the SCF Hessian
Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Pauline Colinet : FMM embedding
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Ingolf Harden : AUTO-CI MPn and infrastructure
Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
Axel Koslowski : Symmetry handling
Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
Spencer Leger : CASSCF response
Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
Dimitrios Pantazis : SARC Basis sets
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
Petra Pikulova : Analytic Raman intensities
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Shashank Vittal Rao : ES-AILFT, MagRelax
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
Bernardo de Souza : ESD, SOC TD-DFT
Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
Van Anh Tran : RI-MP2 g-tensors
Willem Van den Heuvel : Paramagnetic NMR
Zikuan Wang : NOTCH, Electric field optimization
Frank Wennmohs : Technical directorship and infrastructure
Hang Xu : AUTO-CI-Response properties
[FACCTs GmbH]
Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
[Other institutions]
V. Asgeirsson : NEB
Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
Martin Brehm : Molecular dynamics
Ronald Cardenas : ETS/NOCV
Martina Colucci : COVALED
Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
Marvin Friede : D4 for Fr, Ra, Ac-Lr
Lars Goerigk : TD-DFT with DH, B97 family of functionals
Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
Waldemar Hujo : DFT-NL
H. Jonsson : NEB
Holger Kruse : gCP
Marcel Mueller : wB97X-3c, vDZP basis set
Hagen Neugebauer : wr2SCAN, Native XTB
Gianluca Regni : ADLD/ADEX
Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Frank Weinhold : gennbo (NPA and NBO analysis)
Simon Mueller : openCOSMO-RS
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
Liviu Ungur et al : ANISO software
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 7.0.0
For citations please refer to: https://libxc.gitlab.io
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Shared memory : Shared parallel matrices
BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED
Core in use : SapphireRapids
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Thu Aug 27 11:25:42 2026
* Host name: algochem-pc1
* Process ID: 19475
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,3}
***********************************
***************************************
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 3.101141 -0.524119 -0.011337
C 1.718989 -0.896159 0.450258
C 0.628647 0.148166 0.220579
C -0.763909 -0.290049 0.716077
C -1.253879 -1.513613 -0.017114
C -1.640415 -2.664574 0.560055
C -1.784377 0.884051 0.625665
C -2.060651 1.376570 -0.766937
C -1.731802 2.592548 -1.237789
C 3.466893 0.615865 -0.624733
H 3.878534 -1.286474 0.182970
H 1.766113 -1.155133 1.534535
H 1.427657 -1.854910 -0.038170
H 0.565067 0.398259 -0.861166
H 0.905516 1.096472 0.731536
H -0.682465 -0.553310 1.794800
H -1.287465 -1.432857 -1.120273
H -1.996508 -3.520320 -0.034856
H -1.614587 -2.792903 1.655820
H -2.736057 0.540774 1.087960
H -1.405261 1.723919 1.246840
H -2.574222 0.669564 -1.444463
H -1.963631 2.895291 -2.271054
H -1.222123 3.335604 -0.600713
H 4.511336 0.788452 -0.927201
H 2.747464 1.418883 -0.851288
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 5.860307 -0.990441 -0.021424
1 C 6.0000 0 12.011 3.248418 -1.693495 0.850864
2 C 6.0000 0 12.011 1.187971 0.279993 0.416834
3 C 6.0000 0 12.011 -1.443579 -0.548113 1.353189
4 C 6.0000 0 12.011 -2.369488 -2.860314 -0.032341
5 C 6.0000 0 12.011 -3.099935 -5.035315 1.058351
6 C 6.0000 0 12.011 -3.371984 1.670614 1.182336
7 C 6.0000 0 12.011 -3.894066 2.601340 -1.449301
8 C 6.0000 0 12.011 -3.272631 4.899206 -2.339082
9 C 6.0000 0 12.011 6.551478 1.163816 -1.180574
10 H 1.0000 0 1.008 7.329367 -2.431084 0.345763
11 H 1.0000 0 1.008 3.337470 -2.182885 2.899851
12 H 1.0000 0 1.008 2.697881 -3.505272 -0.072131
13 H 1.0000 0 1.008 1.067822 0.752600 -1.627368
14 H 1.0000 0 1.008 1.711177 2.072032 1.382403
15 H 1.0000 0 1.008 -1.289672 -1.045604 3.391680
16 H 1.0000 0 1.008 -2.432956 -2.707707 -2.117009
17 H 1.0000 0 1.008 -3.772853 -6.652441 -0.065868
18 H 1.0000 0 1.008 -3.051127 -5.277822 3.129046
19 H 1.0000 0 1.008 -5.170398 1.021915 2.055946
20 H 1.0000 0 1.008 -2.655558 3.257735 2.356186
21 H 1.0000 0 1.008 -4.864575 1.265293 -2.729639
22 H 1.0000 0 1.008 -3.710725 5.471307 -4.291670
23 H 1.0000 0 1.008 -2.309478 6.303378 -1.135183
24 H 1.0000 0 1.008 8.525190 1.489958 -1.752156
25 H 1.0000 0 1.008 5.191955 2.681300 -1.608701
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.503937451069 0.00000000 0.00000000
C 2 1 0 1.527158415368 116.15663914 0.00000000
C 3 2 1 1.541675344346 113.71539253 180.08367689
C 4 3 2 1.508226940973 111.57981308 297.84312768
C 5 4 3 1.344338260029 125.39857444 124.37855845
C 4 3 2 1.558216954974 111.02189536 172.48925418
C 7 4 3 1.502745027888 114.90552039 63.63284876
C 8 7 4 1.344784654578 125.16029588 246.22171789
C 1 2 3 1.345211023809 126.83157141 358.61859188
H 1 2 3 1.106019996529 114.93087719 178.83873884
H 2 1 3 1.115770951755 108.47335875 236.10999533
H 2 1 3 1.114737514130 108.57003949 124.02022477
H 3 2 1 1.112097644128 109.93132735 57.61879684
H 3 2 1 1.112213005070 109.64758233 301.91676048
H 4 3 2 1.113365523979 108.21222771 56.07809590
H 5 4 3 1.106620680366 115.80214506 304.46853223
H 6 5 4 1.101373024495 121.75396361 179.50691886
H 6 5 4 1.103556230126 121.27404790 359.52228636
H 7 4 3 1.112317665127 107.67781223 185.55008790
H 7 4 3 1.111290051924 108.27673996 300.94815494
H 8 7 4 1.105736920227 116.33736823 66.13337029
H 9 8 7 1.101378486041 121.70554940 180.08755626
H 9 8 7 1.103526498075 121.30946450 359.65898487
H 10 1 2 1.100969728849 121.06754011 180.26226531
H 10 1 2 1.101700123623 122.26993641 0.17852650
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.842029905069 0.00000000 0.00000000
C 2 1 0 2.885911168159 116.15663914 0.00000000
C 3 2 1 2.913344188233 113.71539253 180.08367689
C 4 3 2 2.850135866241 111.57981308 297.84312768
C 5 4 3 2.540431142807 125.39857444 124.37855845
C 4 3 2 2.944603302133 111.02189536 172.48925418
C 7 4 3 2.839776551819 114.90552039 63.63284876
C 8 7 4 2.541274706253 125.16029588 246.22171789
C 1 2 3 2.542080427330 126.83157141 358.61859188
H 1 2 3 2.090074892081 114.93087719 178.83873884
H 2 1 3 2.108501527002 108.47335875 236.10999533
H 2 1 3 2.106548612914 108.57003949 124.02022477
H 3 2 1 2.101559981580 109.93132735 57.61879684
H 3 2 1 2.101777982167 109.64758233 301.91676048
H 4 3 2 2.103955927271 108.21222771 56.07809590
H 5 4 3 2.091210020025 115.80214506 304.46853223
H 6 5 4 2.081293387585 121.75396361 179.50691886
H 6 5 4 2.085419048321 121.27404790 359.52228636
H 7 4 3 2.101975761013 107.67781223 185.55008790
H 7 4 3 2.100033853487 108.27673996 300.94815494
H 8 7 4 2.089539955394 116.33736823 66.13337029
H 9 8 7 2.081303708411 121.70554940 180.08755626
H 9 8 7 2.085362862886 121.30946450 359.65898487
H 10 1 2 2.080531269262 121.06754011 180.26226531
H 10 1 2 2.081911515354 122.26993641 0.17852650
---------------------
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 ... 53524
Total number of primitive shell pairs ... 176204
Primitive shell pairs kept ... 95682
la=0 lb=0: 5777 shell pairs
la=1 lb=0: 13372 shell pairs
la=1 lb=1: 7394 shell pairs
la=2 lb=0: 6693 shell pairs
la=2 lb=1: 7280 shell pairs
la=2 lb=2: 1842 shell pairs
la=3 lb=0: 3190 shell pairs
la=3 lb=1: 3292 shell pairs
la=3 lb=2: 1651 shell pairs
la=3 lb=3: 383 shell pairs
la=4 lb=0: 916 shell pairs
la=4 lb=1: 991 shell pairs
la=4 lb=2: 483 shell pairs
la=4 lb=3: 222 shell pairs
la=4 lb=4: 38 shell pairs
Checking whether 4 symmetric matrices of dimension 1248 fit in memory
:Max Core in MB = 4096.00
MB in use = 74.58
MB left = 4021.42
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= 499.272790558576 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 6.923e-06
Time for diagonalization ... 0.176 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.104 sec
Total time needed ... 0.293 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 ... 116428
Total number of batches ... 1831
Average number of points per batch ... 63
Average number of grid points per atom ... 4478
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: 136.1 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 .... 499.2727905586 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 ( 0.4 sec)
Making the grid ... done ( 0.2 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.5 sec)
promolecular density results
# of electrons = 75.992552430
EX = -55.732100103
EC = -2.450594696
EX+EC = -58.182694799
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 ( 1.6 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
Finished Guess after 2.5 sec
Maximum memory used throughout the entire GUESS-calculation: 131.5 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 -390.5687010207460617 0.00e+00 1.00e-03 2.16e-02 1.69e-01 0.700 8.6
2 -390.7093460007645263 -1.41e-01 7.33e-04 1.42e-02 8.31e-02 0.700 8.1
***Turning on AO-DIIS***
3 -390.7631369748605721 -5.38e-02 4.17e-04 9.98e-03 2.80e-02 0.700 7.4
4 -390.7936172884692496 -3.05e-02 9.55e-04 2.88e-02 1.46e-02 0.000 8.0
5 -390.8609589141283323 -6.73e-02 1.09e-04 2.00e-03 6.38e-03 0.000 7.6
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -390.8614990427473685 -5.40e-04 4.55e-05 7.38e-04 1.44e-03 6.6
*** Restarting incremental Fock matrix formation ***
7 -390.8615376280854434 -3.86e-05 5.94e-05 1.48e-03 5.11e-04 7.9
8 -390.8615206464581888 1.70e-05 1.52e-05 6.14e-04 1.53e-03 5.8
9 -390.8615449228104808 -2.43e-05 1.05e-05 2.08e-04 1.02e-04 6.7
10 -390.8615445844543501 3.38e-07 3.41e-06 9.12e-05 5.87e-05 6.5
11 -390.8615453949885250 -8.11e-07 2.09e-06 5.97e-05 2.81e-05 6.4
12 -390.8615454748971842 -7.99e-08 9.92e-07 2.80e-05 5.69e-05 6.1
13 -390.8615453098859689 1.65e-07 1.84e-06 9.55e-05 3.55e-06 5.9
14 -390.8615453433955054 -3.35e-08 9.02e-07 3.19e-05 3.43e-06 5.4
15 -390.8615455305600790 -1.87e-07 1.71e-06 6.45e-05 1.16e-06 5.6
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 15 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -390.86154544433987 Eh -10635.88337 eV
Components:
Nuclear Repulsion : 499.27279055857593 Eh 13585.90333 eV
Electronic Energy : -890.13433600291580 Eh -24221.78669 eV
One Electron Energy: -1514.54297984753953 Eh -41212.80970 eV
Two Electron Energy: 624.40864384462373 Eh 16991.02301 eV
Virial components:
Potential Energy : -779.42376660171658 Eh -21209.19894 eV
Kinetic Energy : 388.56222115737671 Eh 10573.31557 eV
Virial Ratio : 2.00591751889855
DFT components:
N(Alpha) : 38.000132295692 electrons
N(Beta) : 38.000132295692 electrons
N(Total) : 76.000264591385 electrons
E(X) : -57.776827657907 Eh
E(C) : -2.451127650877 Eh
E(XC) : -60.227955308784 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 1.8716e-07 Tolerance : 1.0000e-08
Last MAX-Density change ... 6.4491e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.7098e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.4420e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 1.1602e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 5.2772e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -10.004456 -272.2351
1 2.0000 -9.998520 -272.0735
2 2.0000 -9.995773 -271.9988
3 2.0000 -9.995693 -271.9966
4 2.0000 -9.993194 -271.9286
5 2.0000 -9.992291 -271.9041
6 2.0000 -9.989573 -271.8301
7 2.0000 -9.988318 -271.7959
8 2.0000 -9.986835 -271.7556
9 2.0000 -9.980326 -271.5785
10 2.0000 -0.773529 -21.0488
11 2.0000 -0.734888 -19.9973
12 2.0000 -0.714864 -19.4525
13 2.0000 -0.678199 -18.4547
14 2.0000 -0.647715 -17.6252
15 2.0000 -0.597673 -16.2635
16 2.0000 -0.558396 -15.1947
17 2.0000 -0.526430 -14.3249
18 2.0000 -0.492464 -13.4006
19 2.0000 -0.489526 -13.3207
20 2.0000 -0.433540 -11.7972
21 2.0000 -0.424152 -11.5418
22 2.0000 -0.420777 -11.4499
23 2.0000 -0.407607 -11.0915
24 2.0000 -0.391699 -10.6587
25 2.0000 -0.386607 -10.5201
26 2.0000 -0.361109 -9.8263
27 2.0000 -0.358522 -9.7559
28 2.0000 -0.344859 -9.3841
29 2.0000 -0.331301 -9.0152
30 2.0000 -0.320724 -8.7273
31 2.0000 -0.310067 -8.4373
32 2.0000 -0.292731 -7.9656
33 2.0000 -0.290496 -7.9048
34 2.0000 -0.288042 -7.8380
35 2.0000 -0.241353 -6.5675
36 2.0000 -0.229149 -6.2355
37 2.0000 -0.223203 -6.0737
38 0.0000 -0.031244 -0.8502
39 0.0000 -0.028319 -0.7706
40 0.0000 -0.017530 -0.4770
41 0.0000 -0.001772 -0.0482
42 0.0000 0.003197 0.0870
43 0.0000 0.005582 0.1519
44 0.0000 0.010619 0.2890
45 0.0000 0.026411 0.7187
46 0.0000 0.030183 0.8213
47 0.0000 0.033284 0.9057
48 0.0000 0.035992 0.9794
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.094589
1 C : -0.242907
2 C : -0.196175
3 C : -0.077145
4 C : -0.154862
5 C : -0.257345
6 C : -0.136937
7 C : -0.143426
8 C : -0.254654
9 C : -0.280327
10 H : 0.102534
11 H : 0.114125
12 H : 0.143949
13 H : 0.142393
14 H : 0.134851
15 H : 0.117291
16 H : 0.118031
17 H : 0.117545
18 H : 0.099112
19 H : 0.110396
20 H : 0.091891
21 H : 0.103415
22 H : 0.117282
23 H : 0.101868
24 H : 0.127415
25 H : 0.096269
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.202523 s : 3.202523
pz : 0.934359 p : 2.804774
px : 0.932932
py : 0.937484
dz2 : 0.016447 d : 0.078694
dxz : 0.012790
dyz : 0.012520
dx2y2 : 0.009792
dxy : 0.027145
f0 : 0.000485 f : 0.008022
f+1 : 0.000991
f-1 : 0.001192
f+2 : 0.001138
f-2 : 0.001143
f+3 : 0.001507
f-3 : 0.001565
g0 : 0.000046 g : 0.000575
g+1 : 0.000023
g-1 : 0.000039
g+2 : 0.000072
g-2 : 0.000044
g+3 : 0.000078
g-3 : 0.000073
g+4 : 0.000114
g-4 : 0.000086
1 C s : 3.394337 s : 3.394337
pz : 0.988194 p : 2.741580
px : 0.790069
py : 0.963318
dz2 : 0.025729 d : 0.099403
dxz : 0.015939
dyz : 0.018191
dx2y2 : 0.024396
dxy : 0.015148
f0 : 0.000914 f : 0.007126
f+1 : 0.000982
f-1 : 0.000468
f+2 : 0.000808
f-2 : 0.001082
f+3 : 0.001564
f-3 : 0.001308
g0 : 0.000072 g : 0.000461
g+1 : 0.000039
g-1 : 0.000058
g+2 : 0.000019
g-2 : 0.000032
g+3 : 0.000041
g-3 : 0.000036
g+4 : 0.000074
g-4 : 0.000090
2 C s : 3.308459 s : 3.308459
pz : 1.068695 p : 2.768276
px : 0.746103
py : 0.953478
dz2 : 0.030539 d : 0.111741
dxz : 0.013878
dyz : 0.021734
dx2y2 : 0.029676
dxy : 0.015914
f0 : 0.000818 f : 0.007254
f+1 : 0.001059
f-1 : 0.000462
f+2 : 0.000851
f-2 : 0.001087
f+3 : 0.001519
f-3 : 0.001458
g0 : 0.000073 g : 0.000445
g+1 : 0.000037
g-1 : 0.000057
g+2 : 0.000018
g-2 : 0.000034
g+3 : 0.000035
g-3 : 0.000037
g+4 : 0.000072
g-4 : 0.000083
3 C s : 3.310112 s : 3.310112
pz : 0.994179 p : 2.640006
px : 0.823915
py : 0.821912
dz2 : 0.030826 d : 0.117663
dxz : 0.019414
dyz : 0.023420
dx2y2 : 0.024658
dxy : 0.019345
f0 : 0.000974 f : 0.008847
f+1 : 0.001003
f-1 : 0.001081
f+2 : 0.000935
f-2 : 0.001272
f+3 : 0.001623
f-3 : 0.001959
g0 : 0.000071 g : 0.000516
g+1 : 0.000037
g-1 : 0.000066
g+2 : 0.000030
g-2 : 0.000044
g+3 : 0.000055
g-3 : 0.000045
g+4 : 0.000085
g-4 : 0.000081
4 C s : 3.200123 s : 3.200123
pz : 1.004810 p : 2.860077
px : 0.938948
py : 0.916320
dz2 : 0.030318 d : 0.085768
dxz : 0.006053
dyz : 0.008057
dx2y2 : 0.018385
dxy : 0.022955
f0 : 0.000995 f : 0.008317
f+1 : 0.000341
f-1 : 0.002075
f+2 : 0.001147
f-2 : 0.001061
f+3 : 0.001238
f-3 : 0.001459
g0 : 0.000111 g : 0.000577
g+1 : 0.000019
g-1 : 0.000080
g+2 : 0.000042
g-2 : 0.000031
g+3 : 0.000092
g-3 : 0.000093
g+4 : 0.000069
g-4 : 0.000040
5 C s : 3.272175 s : 3.272175
pz : 1.007560 p : 2.918548
px : 0.963400
py : 0.947588
dz2 : 0.017619 d : 0.060560
dxz : 0.004272
dyz : 0.016959
dx2y2 : 0.010325
dxy : 0.011385
f0 : 0.000737 f : 0.005593
f+1 : 0.000163
f-1 : 0.001140
f+2 : 0.000840
f-2 : 0.000781
f+3 : 0.001013
f-3 : 0.000919
g0 : 0.000095 g : 0.000468
g+1 : 0.000014
g-1 : 0.000066
g+2 : 0.000032
g-2 : 0.000022
g+3 : 0.000084
g-3 : 0.000067
g+4 : 0.000052
g-4 : 0.000035
6 C s : 3.260255 s : 3.260255
pz : 0.926504 p : 2.775667
px : 0.932768
py : 0.916395
dz2 : 0.011859 d : 0.093629
dxz : 0.020518
dyz : 0.026895
dx2y2 : 0.020055
dxy : 0.014302
f0 : 0.001241 f : 0.006935
f+1 : 0.000980
f-1 : 0.000868
f+2 : 0.000773
f-2 : 0.001208
f+3 : 0.000831
f-3 : 0.001035
g0 : 0.000073 g : 0.000451
g+1 : 0.000056
g-1 : 0.000070
g+2 : 0.000029
g-2 : 0.000055
g+3 : 0.000038
g-3 : 0.000027
g+4 : 0.000041
g-4 : 0.000063
7 C s : 3.218375 s : 3.218375
pz : 0.947411 p : 2.828554
px : 0.963766
py : 0.917377
dz2 : 0.009613 d : 0.087950
dxz : 0.017058
dyz : 0.029324
dx2y2 : 0.013552
dxy : 0.018403
f0 : 0.001217 f : 0.007972
f+1 : 0.000998
f-1 : 0.001622
f+2 : 0.001096
f-2 : 0.001038
f+3 : 0.001018
f-3 : 0.000984
g0 : 0.000086 g : 0.000575
g+1 : 0.000035
g-1 : 0.000095
g+2 : 0.000051
g-2 : 0.000061
g+3 : 0.000078
g-3 : 0.000053
g+4 : 0.000070
g-4 : 0.000044
8 C s : 3.257398 s : 3.257398
pz : 1.014424 p : 2.929669
px : 0.976828
py : 0.938416
dz2 : 0.015507 d : 0.061493
dxz : 0.005753
dyz : 0.019679
dx2y2 : 0.008230
dxy : 0.012324
f0 : 0.000562 f : 0.005624
f+1 : 0.000442
f-1 : 0.000985
f+2 : 0.000880
f-2 : 0.000759
f+3 : 0.001044
f-3 : 0.000951
g0 : 0.000060 g : 0.000470
g+1 : 0.000020
g-1 : 0.000079
g+2 : 0.000036
g-2 : 0.000036
g+3 : 0.000076
g-3 : 0.000052
g+4 : 0.000069
g-4 : 0.000042
9 C s : 3.247861 s : 3.247861
pz : 0.976899 p : 2.966976
px : 1.034202
py : 0.955875
dz2 : 0.009603 d : 0.059403
dxz : 0.007099
dyz : 0.008635
dx2y2 : 0.016151
dxy : 0.017916
f0 : 0.000520 f : 0.005617
f+1 : 0.000467
f-1 : 0.001144
f+2 : 0.000847
f-2 : 0.000866
f+3 : 0.000953
f-3 : 0.000820
g0 : 0.000034 g : 0.000471
g+1 : 0.000019
g-1 : 0.000038
g+2 : 0.000053
g-2 : 0.000033
g+3 : 0.000080
g-3 : 0.000055
g+4 : 0.000092
g-4 : 0.000067
10 H s : 0.848808 s : 0.848808
pz : 0.015512 p : 0.043553
px : 0.014566
py : 0.013475
dz2 : 0.000657 d : 0.005024
dxz : 0.000642
dyz : 0.000766
dx2y2 : 0.001576
dxy : 0.001383
f0 : 0.000005 f : 0.000081
f+1 : 0.000012
f-1 : 0.000012
f+2 : -0.000000
f-2 : 0.000008
f+3 : 0.000019
f-3 : 0.000026
11 H s : 0.838156 s : 0.838156
pz : 0.010977 p : 0.042090
px : 0.015688
py : 0.015425
dz2 : 0.001422 d : 0.005544
dxz : 0.001829
dyz : 0.001809
dx2y2 : 0.000153
dxy : 0.000330
f0 : 0.000055 f : 0.000085
f+1 : 0.000001
f-1 : 0.000026
f+2 : 0.000001
f-2 : 0.000002
f+3 : 0.000000
f-3 : 0.000000
12 H s : 0.807409 s : 0.807409
pz : 0.013968 p : 0.042891
px : 0.015886
py : 0.013037
dz2 : 0.001177 d : 0.005665
dxz : 0.000363
dyz : 0.001120
dx2y2 : 0.001417
dxy : 0.001588
f0 : 0.000017 f : 0.000087
f+1 : 0.000001
f-1 : 0.000003
f+2 : 0.000025
f-2 : 0.000011
f+3 : 0.000018
f-3 : 0.000012
13 H s : 0.806473 s : 0.806473
pz : 0.015716 p : 0.045513
px : 0.014765
py : 0.015033
dz2 : 0.001714 d : 0.005536
dxz : 0.001567
dyz : 0.001690
dx2y2 : 0.000150
dxy : 0.000415
f0 : 0.000057 f : 0.000084
f+1 : 0.000000
f-1 : 0.000024
f+2 : 0.000000
f-2 : 0.000002
f+3 : 0.000000
f-3 : 0.000000
14 H s : 0.815761 s : 0.815761
pz : 0.012154 p : 0.043710
px : 0.016741
py : 0.014815
dz2 : 0.001178 d : 0.005594
dxz : 0.000429
dyz : 0.001033
dx2y2 : 0.001251
dxy : 0.001703
f0 : 0.000017 f : 0.000084
f+1 : 0.000001
f-1 : 0.000002
f+2 : 0.000026
f-2 : 0.000010
f+3 : 0.000016
f-3 : 0.000011
15 H s : 0.825419 s : 0.825419
pz : 0.019848 p : 0.050392
px : 0.015407
py : 0.015137
dz2 : 0.002307 d : 0.006814
dxz : 0.001871
dyz : 0.001930
dx2y2 : 0.000238
dxy : 0.000469
f0 : 0.000054 f : 0.000083
f+1 : 0.000003
f-1 : 0.000024
f+2 : 0.000000
f-2 : 0.000002
f+3 : 0.000000
f-3 : 0.000000
16 H s : 0.835814 s : 0.835814
pz : 0.016837 p : 0.041287
px : 0.015137
py : 0.009313
dz2 : 0.001792 d : 0.004791
dxz : 0.001217
dyz : 0.001542
dx2y2 : 0.000098
dxy : 0.000142
f0 : 0.000081 f : 0.000078
f+1 : -0.000001
f-1 : -0.000004
f+2 : 0.000000
f-2 : 0.000000
f+3 : 0.000000
f-3 : 0.000000
17 H s : 0.835889 s : 0.835889
pz : 0.011601 p : 0.042153
px : 0.016799
py : 0.013753
dz2 : 0.000854 d : 0.004328
dxz : 0.000419
dyz : 0.001095
dx2y2 : 0.000993
dxy : 0.000967
f0 : 0.000015 f : 0.000085
f+1 : 0.000000
f-1 : 0.000002
f+2 : 0.000024
f-2 : 0.000024
f+3 : 0.000017
f-3 : 0.000004
18 H s : 0.850930 s : 0.850930
pz : 0.016675 p : 0.045395
px : 0.016821
py : 0.011900
dz2 : 0.001607 d : 0.004477
dxz : 0.001266
dyz : 0.001447
dx2y2 : 0.000076
dxy : 0.000081
f0 : 0.000080 f : 0.000086
f+1 : 0.000001
f-1 : 0.000004
f+2 : 0.000000
f-2 : 0.000000
f+3 : 0.000000
f-3 : 0.000000
19 H s : 0.841829 s : 0.841829
pz : 0.016144 p : 0.042082
px : 0.012581
py : 0.013357
dz2 : 0.001041 d : 0.005607
dxz : 0.001402
dyz : 0.000548
dx2y2 : 0.001264
dxy : 0.001351
f0 : 0.000016 f : 0.000086
f+1 : 0.000002
f-1 : 0.000001
f+2 : 0.000022
f-2 : 0.000015
f+3 : 0.000008
f-3 : 0.000022
20 H s : 0.857066 s : 0.857066
pz : 0.016438 p : 0.044975
px : 0.014158
py : 0.014379
dz2 : 0.001429 d : 0.005981
dxz : 0.000717
dyz : 0.001491
dx2y2 : 0.001180
dxy : 0.001164
f0 : 0.000014 f : 0.000086
f+1 : 0.000002
f-1 : 0.000007
f+2 : 0.000020
f-2 : 0.000025
f+3 : 0.000015
f-3 : 0.000002
21 H s : 0.847928 s : 0.847928
pz : 0.012779 p : 0.043613
px : 0.017267
py : 0.013567
dz2 : 0.001172 d : 0.004965
dxz : 0.000913
dyz : 0.001039
dx2y2 : 0.000879
dxy : 0.000962
f0 : 0.000009 f : 0.000079
f+1 : 0.000004
f-1 : 0.000009
f+2 : 0.000003
f-2 : 0.000043
f+3 : 0.000010
f-3 : 0.000002
22 H s : 0.835549 s : 0.835549
pz : 0.014739 p : 0.042754
px : 0.016463
py : 0.011552
dz2 : 0.001483 d : 0.004330
dxz : 0.001202
dyz : 0.001232
dx2y2 : 0.000199
dxy : 0.000214
f0 : 0.000038 f : 0.000085
f+1 : 0.000017
f-1 : 0.000026
f+2 : -0.000000
f-2 : 0.000004
f+3 : 0.000000
f-3 : -0.000000
23 H s : 0.848149 s : 0.848149
pz : 0.013525 p : 0.045401
px : 0.017139
py : 0.014737
dz2 : 0.000925 d : 0.004495
dxz : 0.000660
dyz : 0.000967
dx2y2 : 0.001009
dxy : 0.000935
f0 : 0.000012 f : 0.000086
f+1 : 0.000002
f-1 : 0.000006
f+2 : 0.000006
f-2 : 0.000042
f+3 : 0.000015
f-3 : 0.000002
24 H s : 0.825713 s : 0.825713
pz : 0.017088 p : 0.042423
px : 0.013086
py : 0.012249
dz2 : 0.000620 d : 0.004363
dxz : 0.001197
dyz : 0.000196
dx2y2 : 0.001099
dxy : 0.001253
f0 : 0.000012 f : 0.000085
f+1 : 0.000012
f-1 : 0.000001
f+2 : 0.000019
f-2 : 0.000002
f+3 : 0.000033
f-3 : 0.000007
25 H s : 0.851274 s : 0.851274
pz : 0.016594 p : 0.047705
px : 0.016486
py : 0.014624
dz2 : 0.000563 d : 0.004665
dxz : 0.000581
dyz : 0.000836
dx2y2 : 0.001387
dxy : 0.001298
f0 : 0.000008 f : 0.000087
f+1 : 0.000009
f-1 : 0.000012
f+2 : 0.000000
f-2 : 0.000013
f+3 : 0.000030
f-3 : 0.000016
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : 0.069434
1 C : 0.086717
2 C : 0.100898
3 C : -0.053649
4 C : 0.065505
5 C : 0.232085
6 C : 0.101011
7 C : 0.060930
8 C : 0.226061
9 C : 0.214303
10 H : -0.076211
11 H : -0.043115
12 H : -0.045794
13 H : -0.043530
14 H : -0.041092
15 H : -0.038167
16 H : -0.067030
17 H : -0.098174
18 H : -0.093951
19 H : -0.043553
20 H : -0.044162
21 H : -0.074847
22 H : -0.098499
23 H : -0.095574
24 H : -0.099272
25 H : -0.100323
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.566815 s : 2.566815
pz : 0.822380 p : 2.748119
px : 0.941342
py : 0.984397
dz2 : 0.078195 d : 0.561059
dxz : 0.090384
dyz : 0.070928
dx2y2 : 0.123893
dxy : 0.197659
f0 : 0.003652 f : 0.051715
f+1 : 0.005273
f-1 : 0.004315
f+2 : 0.007915
f-2 : 0.007528
f+3 : 0.010741
f-3 : 0.012290
g0 : 0.000464 g : 0.002858
g+1 : 0.000233
g-1 : 0.000177
g+2 : 0.000232
g-2 : 0.000246
g+3 : 0.000417
g-3 : 0.000428
g+4 : 0.000491
g-4 : 0.000170
1 C s : 2.493224 s : 2.493224
pz : 0.936524 p : 2.771080
px : 0.915628
py : 0.918928
dz2 : 0.125051 d : 0.586752
dxz : 0.092092
dyz : 0.085416
dx2y2 : 0.151391
dxy : 0.132802
f0 : 0.009648 f : 0.060334
f+1 : 0.007137
f-1 : 0.004586
f+2 : 0.008189
f-2 : 0.009001
f+3 : 0.011240
f-3 : 0.010532
g0 : 0.000192 g : 0.001895
g+1 : 0.000108
g-1 : 0.000239
g+2 : 0.000179
g-2 : 0.000145
g+3 : 0.000220
g-3 : 0.000212
g+4 : 0.000236
g-4 : 0.000365
2 C s : 2.485007 s : 2.485007
pz : 0.945107 p : 2.763398
px : 0.895370
py : 0.922921
dz2 : 0.130246 d : 0.588945
dxz : 0.089008
dyz : 0.092574
dx2y2 : 0.140886
dxy : 0.136231
f0 : 0.009345 f : 0.059951
f+1 : 0.007657
f-1 : 0.004374
f+2 : 0.008261
f-2 : 0.008991
f+3 : 0.010972
f-3 : 0.010351
g0 : 0.000200 g : 0.001801
g+1 : 0.000097
g-1 : 0.000216
g+2 : 0.000152
g-2 : 0.000156
g+3 : 0.000206
g-3 : 0.000203
g+4 : 0.000229
g-4 : 0.000342
3 C s : 2.498650 s : 2.498650
pz : 0.941352 p : 2.756619
px : 0.900527
py : 0.914740
dz2 : 0.165824 d : 0.723282
dxz : 0.098264
dyz : 0.120985
dx2y2 : 0.161612
dxy : 0.176595
f0 : 0.009722 f : 0.072851
f+1 : 0.007939
f-1 : 0.009820
f+2 : 0.008621
f-2 : 0.009871
f+3 : 0.012746
f-3 : 0.014132
g0 : 0.000277 g : 0.002247
g+1 : 0.000114
g-1 : 0.000264
g+2 : 0.000248
g-2 : 0.000186
g+3 : 0.000241
g-3 : 0.000236
g+4 : 0.000346
g-4 : 0.000335
4 C s : 2.556580 s : 2.556580
pz : 0.975398 p : 2.756836
px : 0.792992
py : 0.988446
dz2 : 0.171195 d : 0.564928
dxz : 0.034011
dyz : 0.141202
dx2y2 : 0.106461
dxy : 0.112060
f0 : 0.007707 f : 0.053299
f+1 : 0.002526
f-1 : 0.015440
f+2 : 0.007743
f-2 : 0.007161
f+3 : 0.006706
f-3 : 0.006016
g0 : 0.000540 g : 0.002852
g+1 : 0.000046
g-1 : 0.000208
g+2 : 0.000292
g-2 : 0.000218
g+3 : 0.000438
g-3 : 0.000322
g+4 : 0.000503
g-4 : 0.000286
5 C s : 2.571788 s : 2.571788
pz : 0.983813 p : 2.789954
px : 0.814803
py : 0.991338
dz2 : 0.114900 d : 0.366213
dxz : 0.022199
dyz : 0.121379
dx2y2 : 0.054458
dxy : 0.053277
f0 : 0.006881 f : 0.037593
f+1 : 0.001534
f-1 : 0.009637
f+2 : 0.005926
f-2 : 0.005110
f+3 : 0.005153
f-3 : 0.003353
g0 : 0.000476 g : 0.002367
g+1 : 0.000033
g-1 : 0.000156
g+2 : 0.000242
g-2 : 0.000169
g+3 : 0.000465
g-3 : 0.000190
g+4 : 0.000344
g-4 : 0.000292
6 C s : 2.493645 s : 2.493645
pz : 0.926243 p : 2.767386
px : 0.925112
py : 0.916030
dz2 : 0.111229 d : 0.576691
dxz : 0.115082
dyz : 0.145527
dx2y2 : 0.099911
dxy : 0.104943
f0 : 0.010814 f : 0.059481
f+1 : 0.007139
f-1 : 0.007686
f+2 : 0.008701
f-2 : 0.010102
f+3 : 0.007089
f-3 : 0.007951
g0 : 0.000243 g : 0.001787
g+1 : 0.000245
g-1 : 0.000208
g+2 : 0.000205
g-2 : 0.000189
g+3 : 0.000219
g-3 : 0.000125
g+4 : 0.000078
g-4 : 0.000274
7 C s : 2.561826 s : 2.561826
pz : 0.936087 p : 2.758807
px : 0.816013
py : 1.006708
dz2 : 0.122364 d : 0.562790
dxz : 0.089920
dyz : 0.192360
dx2y2 : 0.063635
dxy : 0.094511
f0 : 0.008681 f : 0.052807
f+1 : 0.006835
f-1 : 0.013281
f+2 : 0.007599
f-2 : 0.006369
f+3 : 0.005957
f-3 : 0.004085
g0 : 0.000372 g : 0.002840
g+1 : 0.000209
g-1 : 0.000304
g+2 : 0.000343
g-2 : 0.000352
g+3 : 0.000475
g-3 : 0.000152
g+4 : 0.000363
g-4 : 0.000270
8 C s : 2.572942 s : 2.572942
pz : 0.971641 p : 2.793564
px : 0.830923
py : 0.991000
dz2 : 0.085266 d : 0.367485
dxz : 0.025018
dyz : 0.132451
dx2y2 : 0.052866
dxy : 0.071884
f0 : 0.005324 f : 0.037582
f+1 : 0.002409
f-1 : 0.009305
f+2 : 0.006033
f-2 : 0.004771
f+3 : 0.006038
f-3 : 0.003701
g0 : 0.000237 g : 0.002365
g+1 : 0.000159
g-1 : 0.000259
g+2 : 0.000237
g-2 : 0.000210
g+3 : 0.000447
g-3 : 0.000166
g+4 : 0.000374
g-4 : 0.000278
9 C s : 2.570236 s : 2.570236
pz : 0.848603 p : 2.806721
px : 0.978272
py : 0.979846
dz2 : 0.036258 d : 0.368747
dxz : 0.043141
dyz : 0.055834
dx2y2 : 0.107838
dxy : 0.125676
f0 : 0.003227 f : 0.037622
f+1 : 0.001654
f-1 : 0.004161
f+2 : 0.006085
f-2 : 0.006128
f+3 : 0.008954
f-3 : 0.007412
g0 : 0.000374 g : 0.002371
g+1 : 0.000262
g-1 : 0.000191
g+2 : 0.000135
g-2 : 0.000135
g+3 : 0.000452
g-3 : 0.000339
g+4 : 0.000380
g-4 : 0.000104
10 H s : 0.777822 s : 0.777822
pz : 0.061014 p : 0.233717
px : 0.086314
py : 0.086389
dz2 : 0.006664 d : 0.063009
dxz : 0.009056
dyz : 0.010151
dx2y2 : 0.020867
dxy : 0.016271
f0 : 0.000158 f : 0.001663
f+1 : 0.000152
f-1 : 0.000147
f+2 : 0.000042
f-2 : 0.000315
f+3 : 0.000410
f-3 : 0.000438
11 H s : 0.740045 s : 0.740045
pz : 0.115107 p : 0.235443
px : 0.055938
py : 0.064399
dz2 : 0.020361 d : 0.065949
dxz : 0.020268
dyz : 0.022295
dx2y2 : 0.000855
dxy : 0.002170
f0 : 0.000495 f : 0.001677
f+1 : 0.000465
f-1 : 0.000550
f+2 : 0.000049
f-2 : 0.000112
f+3 : 0.000005
f-3 : 0.000001
12 H s : 0.735977 s : 0.735977
pz : 0.074110 p : 0.241905
px : 0.065730
py : 0.102065
dz2 : 0.013762 d : 0.066229
dxz : 0.004386
dyz : 0.015549
dx2y2 : 0.015134
dxy : 0.017398
f0 : 0.000114 f : 0.001683
f+1 : 0.000052
f-1 : 0.000448
f+2 : 0.000242
f-2 : 0.000203
f+3 : 0.000305
f-3 : 0.000318
13 H s : 0.737390 s : 0.737390
pz : 0.117516 p : 0.238276
px : 0.057535
py : 0.063226
dz2 : 0.020957 d : 0.066165
dxz : 0.020194
dyz : 0.022105
dx2y2 : 0.000748
dxy : 0.002161
f0 : 0.000506 f : 0.001699
f+1 : 0.000473
f-1 : 0.000554
f+2 : 0.000045
f-2 : 0.000114
f+3 : 0.000005
f-3 : 0.000001
14 H s : 0.740006 s : 0.740006
pz : 0.073723 p : 0.233123
px : 0.058120
py : 0.101280
dz2 : 0.014002 d : 0.066264
dxz : 0.004741
dyz : 0.015598
dx2y2 : 0.014473
dxy : 0.017450
f0 : 0.000123 f : 0.001700
f+1 : 0.000048
f-1 : 0.000453
f+2 : 0.000249
f-2 : 0.000218
f+3 : 0.000307
f-3 : 0.000300
15 H s : 0.737366 s : 0.737366
pz : 0.117595 p : 0.230992
px : 0.055075
py : 0.058322
dz2 : 0.022539 d : 0.068054
dxz : 0.020460
dyz : 0.021417
dx2y2 : 0.001069
dxy : 0.002569
f0 : 0.000556 f : 0.001756
f+1 : 0.000490
f-1 : 0.000523
f+2 : 0.000057
f-2 : 0.000122
f+3 : 0.000006
f-3 : 0.000001
16 H s : 0.766549 s : 0.766549
pz : 0.123353 p : 0.235288
px : 0.058246
py : 0.053688
dz2 : 0.022506 d : 0.063524
dxz : 0.018544
dyz : 0.021699
dx2y2 : 0.000331
dxy : 0.000444
f0 : 0.000549 f : 0.001670
f+1 : 0.000508
f-1 : 0.000578
f+2 : 0.000014
f-2 : 0.000020
f+3 : 0.000000
f-3 : 0.000000
17 H s : 0.793192 s : 0.793192
pz : 0.077566 p : 0.241775
px : 0.072491
py : 0.091719
dz2 : 0.013632 d : 0.061579
dxz : 0.006599
dyz : 0.014703
dx2y2 : 0.013352
dxy : 0.013292
f0 : 0.000139 f : 0.001627
f+1 : 0.000074
f-1 : 0.000405
f+2 : 0.000270
f-2 : 0.000268
f+3 : 0.000206
f-3 : 0.000267
18 H s : 0.787940 s : 0.787940
pz : 0.121893 p : 0.242469
px : 0.064323
py : 0.056253
dz2 : 0.020750 d : 0.061924
dxz : 0.018900
dyz : 0.021438
dx2y2 : 0.000378
dxy : 0.000458
f0 : 0.000511 f : 0.001619
f+1 : 0.000501
f-1 : 0.000547
f+2 : 0.000024
f-2 : 0.000034
f+3 : 0.000001
f-3 : 0.000000
19 H s : 0.743309 s : 0.743309
pz : 0.068641 p : 0.232781
px : 0.099814
py : 0.064326
dz2 : 0.011228 d : 0.065778
dxz : 0.016429
dyz : 0.005780
dx2y2 : 0.015312
dxy : 0.017028
f0 : 0.000115 f : 0.001685
f+1 : 0.000376
f-1 : 0.000078
f+2 : 0.000259
f-2 : 0.000238
f+3 : 0.000330
f-3 : 0.000288
20 H s : 0.744420 s : 0.744420
pz : 0.075352 p : 0.232072
px : 0.066384
py : 0.090336
dz2 : 0.015198 d : 0.065970
dxz : 0.007662
dyz : 0.015275
dx2y2 : 0.013719
dxy : 0.014116
f0 : 0.000154 f : 0.001699
f+1 : 0.000118
f-1 : 0.000403
f+2 : 0.000304
f-2 : 0.000274
f+3 : 0.000185
f-3 : 0.000263
21 H s : 0.773195 s : 0.773195
pz : 0.079183 p : 0.236663
px : 0.073817
py : 0.083663
dz2 : 0.015183 d : 0.063321
dxz : 0.010318
dyz : 0.013499
dx2y2 : 0.012522
dxy : 0.011799
f0 : 0.000168 f : 0.001668
f+1 : 0.000200
f-1 : 0.000330
f+2 : 0.000299
f-2 : 0.000301
f+3 : 0.000162
f-3 : 0.000209
22 H s : 0.793558 s : 0.793558
pz : 0.114081 p : 0.241758
px : 0.068366
py : 0.059311
dz2 : 0.019970 d : 0.061557
dxz : 0.017183
dyz : 0.019267
dx2y2 : 0.002448
dxy : 0.002689
f0 : 0.000490 f : 0.001627
f+1 : 0.000390
f-1 : 0.000430
f+2 : 0.000140
f-2 : 0.000160
f+3 : 0.000011
f-3 : 0.000007
23 H s : 0.789443 s : 0.789443
pz : 0.082250 p : 0.242582
px : 0.078054
py : 0.082278
dz2 : 0.014270 d : 0.061929
dxz : 0.009147
dyz : 0.013040
dx2y2 : 0.013224
dxy : 0.012248
f0 : 0.000148 f : 0.001619
f+1 : 0.000164
f-1 : 0.000316
f+2 : 0.000287
f-2 : 0.000283
f+3 : 0.000178
f-3 : 0.000244
24 H s : 0.792507 s : 0.792507
pz : 0.070043 p : 0.243237
px : 0.114980
py : 0.058213
dz2 : 0.007454 d : 0.061891
dxz : 0.017748
dyz : 0.002159
dx2y2 : 0.015054
dxy : 0.019476
f0 : 0.000129 f : 0.001637
f+1 : 0.000323
f-1 : 0.000028
f+2 : 0.000279
f-2 : 0.000124
f+3 : 0.000322
f-3 : 0.000432
25 H s : 0.785221 s : 0.785221
pz : 0.068964 p : 0.251262
px : 0.092466
py : 0.089831
dz2 : 0.006603 d : 0.062209
dxz : 0.008448
dyz : 0.011428
dx2y2 : 0.020510
dxy : 0.015221
f0 : 0.000152 f : 0.001630
f+1 : 0.000133
f-1 : 0.000175
f+2 : 0.000059
f-2 : 0.000315
f+3 : 0.000374
f-3 : 0.000422
*****************************
* 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 6.0946 6.0000 -0.0946 3.7974 3.7974 -0.0000
1 C 6.2429 6.0000 -0.2429 3.6838 3.6838 -0.0000
2 C 6.1962 6.0000 -0.1962 3.5969 3.5969 -0.0000
3 C 6.0771 6.0000 -0.0771 3.6532 3.6532 0.0000
4 C 6.1549 6.0000 -0.1549 3.8374 3.8374 -0.0000
5 C 6.2573 6.0000 -0.2573 3.8697 3.8697 0.0000
6 C 6.1369 6.0000 -0.1369 3.7526 3.7526 0.0000
7 C 6.1434 6.0000 -0.1434 3.8706 3.8706 0.0000
8 C 6.2547 6.0000 -0.2547 3.8743 3.8743 0.0000
9 C 6.2803 6.0000 -0.2803 3.9179 3.9179 0.0000
10 H 0.8975 1.0000 0.1025 1.0152 1.0152 -0.0000
11 H 0.8859 1.0000 0.1141 1.0088 1.0088 0.0000
12 H 0.8561 1.0000 0.1439 0.9840 0.9840 -0.0000
13 H 0.8576 1.0000 0.1424 1.0072 1.0072 -0.0000
14 H 0.8651 1.0000 0.1349 1.0150 1.0150 -0.0000
15 H 0.8827 1.0000 0.1173 1.0109 1.0109 0.0000
16 H 0.8820 1.0000 0.1180 1.0167 1.0167 0.0000
17 H 0.8825 1.0000 0.1175 1.0219 1.0219 -0.0000
18 H 0.9009 1.0000 0.0991 1.0453 1.0453 0.0000
19 H 0.8896 1.0000 0.1104 1.0337 1.0337 -0.0000
20 H 0.9081 1.0000 0.0919 1.0153 1.0153 0.0000
21 H 0.8966 1.0000 0.1034 1.0120 1.0120 -0.0000
22 H 0.8827 1.0000 0.1173 1.0233 1.0233 -0.0000
23 H 0.8981 1.0000 0.1019 1.0401 1.0401 0.0000
24 H 0.8726 1.0000 0.1274 1.0164 1.0164 0.0000
25 H 0.9037 1.0000 0.0963 1.0352 1.0352 0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 0.9635 B( 0-C , 9-C ) : 1.8390 B( 0-C , 10-H ) : 1.0044
B( 1-C , 2-C ) : 0.8202 B( 1-C , 11-H ) : 0.9682 B( 1-C , 12-H ) : 0.9467
B( 2-C , 3-C ) : 0.7957 B( 2-C , 13-H ) : 0.9724 B( 2-C , 14-H ) : 0.9770
B( 3-C , 4-C ) : 1.0106 B( 3-C , 6-C ) : 0.8169 B( 3-C , 15-H ) : 0.9818
B( 4-C , 5-C ) : 1.7943 B( 4-C , 16-H ) : 0.9948 B( 5-C , 17-H ) : 1.0038
B( 5-C , 18-H ) : 1.0134 B( 6-C , 7-C ) : 0.9910 B( 6-C , 19-H ) : 0.9742
B( 6-C , 20-H ) : 0.9827 B( 7-C , 8-C ) : 1.8044 B( 7-C , 21-H ) : 1.0109
B( 8-C , 22-H ) : 1.0013 B( 8-C , 23-H ) : 1.0079 B( 9-C , 24-H ) : 0.9958
B( 9-C , 25-H ) : 1.0081
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 1 min 49 sec
Total time .... 109.569 sec
Sum of individual times .... 104.471 sec ( 95.3%)
SCF preparation .... 0.778 sec ( 0.7%)
Fock matrix formation .... 94.928 sec ( 86.6%)
Startup .... 0.215 sec ( 0.2% of F)
Split-RI-J .... 62.041 sec ( 65.4% of F)
XC integration .... 36.507 sec ( 38.5% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 2.486 sec ( 6.8% of XC)
Density eval. .... 12.149 sec ( 33.3% of XC)
XC-Functional eval. .... 0.194 sec ( 0.5% of XC)
XC-Potential eval. .... 16.763 sec ( 45.9% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.874 sec ( 0.8%)
Total Energy calculation .... 0.413 sec ( 0.4%)
Population analysis .... 0.300 sec ( 0.3%)
Orbital Transformation .... 0.991 sec ( 0.9%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 3.533 sec ( 3.2%)
SOSCF solution .... 2.653 sec ( 2.4%)
Finished LeanSCF after 109.7 sec
Maximum memory used throughout the entire LEANSCF-calculation: 161.1 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 ... ( -0.0487, -0.0414, -0.0130)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000)
Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec)
Calculating integrals ... GIAO Right Hand Sides
-> RI used in SCF. Same chosen for GIAO calculation.
One-electron GIAO integrals (SHARK) ... done ( 0.4 sec)
Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 39.1 sec)
DFT XC-terms ... done ( 53.1 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 ( 0.6 sec)
Recalculating density on grid ... done ( 1.4 sec)
Calculating the xc-kernel ... done ( 0.1 sec)
Building VXC[dS/dB_ij] ... done ( 11.3 sec)
Transforming to MO basis ... done
Summing VXC[dS/dB_ij] into RHS contribs.... done
GIAO Right hand sides done (107.2 sec)
Property integrals calculated in 107.4 sec
Maximum memory used throughout the entire PROPINT-calculation: 351.2 MB
------------------------- --------------------
FINAL SINGLE POINT ENERGY -390.861545444340
------------------------- --------------------
************************************************************
* 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 ... -0.048741 -0.041408 -0.013015
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 = 1.9267e-01 ( 2.5 sec 0/ 3 done)
ITERATION 1: ||err||_max = 2.2448e-03 ( 4.1 sec 0/ 3 done)
ITERATION 2: ||err||_max = 2.5196e-05 ( 4.4 sec 3/ 3 done)
CP-SCF equations solved in 11.1 sec
Response densities calculated in 0.3 sec
Maximum memory used throughout the entire SCFRESP-calculation: 199.6 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 ... -0.048741 -0.041408 -0.013015
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 : -390.8615454443398676 Eh
Basis : AO
X Y Z
Electronic contribution: -0.791594817 -0.681459368 -0.028082402
Nuclear contribution : 0.686793192 0.583457362 0.183386578
-----------------------------------------
Total Dipole Moment : -0.104801625 -0.098002006 0.155304176
-----------------------------------------
Magnitude (a.u.) : 0.211440680
Magnitude (Debye) : 0.537439497
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 0.046223 0.027582 0.018839
Rotational constants in MHz : 1385.716433 826.878722 564.778290
Dipole components along the rotational axes:
x,y,z [a.u.] : -0.083506 -0.158905 0.111728
x,y,z [Debye]: -0.212256 -0.403904 0.283990
Dipole moment calculation done in 0.1 sec
GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 5.4 sec)
-------------------
CHEMICAL SHIELDINGS (ppm)
-------------------
Method : SCF
Type of density : Electron Density
Type of derivative : Magnetic Field (with GIAOs) (Direction=X)
Multiplicity : 1
Irrep : 0
Basis : AO
--------------
Nucleus 0C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
266.177 1.771 -8.472
0.481 255.334 -16.073
-9.446 -13.194 235.610
Paramagnetic contribution to the shielding tensor (ppm):
-323.128 59.184 22.927
56.332 -225.193 59.081
25.538 56.648 -112.019
Total shielding tensor (ppm):
-56.951 60.955 14.456
56.813 30.141 43.008
16.093 43.454 123.591
Diagonalized sT*s matrix:
sDSO 268.213 262.472 226.436 iso= 252.374
sPSO -232.200 -349.056 -79.083 iso= -220.113
--------------- --------------- ---------------
Total 36.013 -86.584 147.353 iso= 32.260
Orientation:
X 0.4556320 0.8711396 0.1830719
Y 0.7613889 -0.4879341 0.4268573
Z -0.4611793 0.0551010 0.8855945
--------------
Nucleus 1C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
259.855 -7.428 -2.324
-1.560 241.204 0.519
-3.363 1.161 240.073
Paramagnetic contribution to the shielding tensor (ppm):
-99.530 3.672 -1.162
-2.002 -113.682 2.380
-0.289 0.747 -100.122
Total shielding tensor (ppm):
160.325 -3.756 -3.485
-3.562 127.522 2.899
-3.652 1.907 139.951
Diagonalized sT*s matrix:
sDSO 240.352 239.747 261.032 iso= 247.044
sPSO -113.547 -100.163 -99.624 iso= -104.445
--------------- --------------- ---------------
Total 126.805 139.584 161.408 iso= 142.599
Orientation:
X 0.0912649 -0.1909577 -0.9773464
Y 0.9839550 -0.1338012 0.1180246
Z -0.1533078 -0.9724363 0.1756824
--------------
Nucleus 2C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
266.408 -4.910 -6.107
-5.455 247.253 -0.307
-3.996 0.435 244.371
Paramagnetic contribution to the shielding tensor (ppm):
-111.002 11.536 4.560
5.679 -103.208 4.132
2.502 7.366 -105.456
Total shielding tensor (ppm):
155.405 6.626 -1.547
0.224 144.045 3.826
-1.494 7.801 138.915
Diagonalized sT*s matrix:
sDSO 245.327 250.681 262.024 iso= 252.677
sPSO -110.683 -103.317 -105.667 iso= -106.556
--------------- --------------- ---------------
Total 134.644 147.364 156.357 iso= 146.122
Orientation:
X 0.1570941 -0.2343303 -0.9593804
Y -0.5508640 0.7854884 -0.2820583
Z 0.8196769 0.5727978 -0.0056885
--------------
Nucleus 3C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
255.338 1.309 -5.718
-2.122 253.119 2.910
-4.864 7.748 236.416
Paramagnetic contribution to the shielding tensor (ppm):
-127.064 -3.941 11.825
8.503 -125.283 1.001
9.153 -2.102 -110.379
Total shielding tensor (ppm):
128.274 -2.632 6.107
6.380 127.836 3.911
4.289 5.646 126.037
Diagonalized sT*s matrix:
sDSO 243.185 254.544 247.144 iso= 248.291
sPSO -122.521 -128.375 -111.830 iso= -120.909
--------------- --------------- ---------------
Total 120.665 126.169 135.314 iso= 127.383
Orientation:
X -0.4501603 -0.6632767 -0.5978459
Y -0.4022052 0.7483681 -0.5274240
Z 0.7972369 0.0030314 -0.6036589
--------------
Nucleus 4C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
249.165 13.124 -1.386
11.041 270.248 0.481
1.621 -3.703 264.013
Paramagnetic contribution to the shielding tensor (ppm):
-118.983 -52.619 -26.281
-45.167 -233.664 -30.561
-24.324 -18.154 -344.794
Total shielding tensor (ppm):
130.182 -39.494 -27.667
-34.126 36.585 -30.080
-22.704 -21.857 -80.780
Diagonalized sT*s matrix:
sDSO 275.484 263.933 244.008 iso= 261.142
sPSO -243.085 -354.038 -100.317 iso= -232.480
--------------- --------------- ---------------
Total 32.400 -90.104 143.691 iso= 28.662
Orientation:
X 0.3044651 0.1595000 -0.9390744
Y 0.9316506 0.1553929 0.3284513
Z -0.1983135 0.9748912 0.1012866
--------------
Nucleus 5C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
237.177 15.599 -1.413
16.583 265.446 -6.749
-2.793 -5.901 258.954
Paramagnetic contribution to the shielding tensor (ppm):
-100.715 -44.503 -25.151
-47.290 -197.173 -33.674
-24.762 -39.173 -283.306
Total shielding tensor (ppm):
136.461 -28.904 -26.565
-30.707 68.273 -40.423
-27.556 -45.074 -24.352
Diagonalized sT*s matrix:
sDSO 256.300 274.725 230.551 iso= 253.859
sPSO -303.849 -195.173 -82.173 iso= -193.732
--------------- --------------- ---------------
Total -47.549 79.552 148.379 iso= 60.127
Orientation:
X 0.1735660 0.2659865 -0.9482226
Y 0.3191157 0.8956970 0.3096646
Z 0.9316867 -0.3563399 0.0705821
--------------
Nucleus 6C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
248.805 -10.328 1.489
-9.715 245.639 -5.811
-10.420 1.593 248.912
Paramagnetic contribution to the shielding tensor (ppm):
-120.001 -4.233 -1.608
-0.456 -112.941 6.189
16.145 -5.997 -120.134
Total shielding tensor (ppm):
128.804 -14.560 -0.119
-10.172 132.698 0.377
5.725 -4.404 128.778
Diagonalized sT*s matrix:
sDSO 238.591 248.726 256.039 iso= 247.785
sPSO -120.424 -120.617 -112.035 iso= -117.692
--------------- --------------- ---------------
Total 118.167 128.109 144.004 iso= 130.093
Orientation:
X 0.7687700 -0.0635225 0.6363628
Y 0.6337002 0.2096613 -0.7446248
Z -0.0861202 0.9757085 0.2014356
--------------
Nucleus 7C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
246.561 1.452 4.653
6.925 257.767 -11.274
10.377 -10.440 255.981
Paramagnetic contribution to the shielding tensor (ppm):
-137.234 -59.377 -76.594
-59.794 -220.333 -8.331
-85.419 -13.140 -294.589
Total shielding tensor (ppm):
109.327 -57.924 -71.941
-52.868 37.434 -19.605
-75.042 -23.581 -38.608
Diagonalized sT*s matrix:
sDSO 266.098 254.261 239.950 iso= 253.436
sPSO -230.800 -337.622 -83.734 iso= -217.385
--------------- --------------- ---------------
Total 35.299 -83.361 156.216 iso= 36.051
Orientation:
X 0.1838390 0.4329296 -0.8824824
Y 0.8419178 0.3940133 0.3686842
Z -0.5073241 0.8107561 0.2920561
--------------
Nucleus 8C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
238.839 8.530 5.562
0.789 268.805 -4.618
9.414 -7.936 256.289
Paramagnetic contribution to the shielding tensor (ppm):
-126.620 -41.922 -70.117
-35.528 -189.761 -17.959
-72.169 -11.632 -273.785
Total shielding tensor (ppm):
112.219 -33.392 -64.555
-34.739 79.044 -22.577
-62.755 -19.568 -17.496
Diagonalized sT*s matrix:
sDSO 257.673 270.365 235.895 iso= 254.644
sPSO -308.775 -192.604 -88.786 iso= -196.722
--------------- --------------- ---------------
Total -51.103 77.761 147.109 iso= 57.922
Orientation:
X 0.4121932 -0.2094125 0.8867036
Y 0.3064877 -0.8846380 -0.3513986
Z 0.8579989 0.4166078 -0.3004594
--------------
Nucleus 9C :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
260.130 2.367 -6.853
2.613 261.631 -13.750
-7.375 -14.732 239.683
Paramagnetic contribution to the shielding tensor (ppm):
-288.457 42.369 26.213
36.453 -184.078 45.044
28.745 44.605 -96.729
Total shielding tensor (ppm):
-28.327 44.736 19.360
39.066 77.553 31.294
21.370 29.872 142.955
Diagonalized sT*s matrix:
sDSO 259.612 270.160 231.672 iso= 253.815
sPSO -301.840 -197.339 -70.085 iso= -189.755
--------------- --------------- ---------------
Total -42.228 72.821 161.588 iso= 64.060
Orientation:
X 0.9689639 0.1637618 0.1851783
Y -0.2283822 0.8797191 0.4170561
Z -0.0946070 -0.4464038 0.8898164
--------------
Nucleus 10H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
36.197 -10.392 0.880
-8.294 30.605 -7.470
-1.197 -5.645 17.643
Paramagnetic contribution to the shielding tensor (ppm):
-9.975 11.946 -2.095
9.310 -5.791 6.384
0.126 4.529 6.104
Total shielding tensor (ppm):
26.223 1.554 -1.215
1.016 24.815 -1.086
-1.071 -1.116 23.747
Diagonalized sT*s matrix:
sDSO 14.216 42.868 27.361 iso= 28.148
sPSO 8.801 -18.709 0.246 iso= -3.220
--------------- --------------- ---------------
Total 23.017 24.159 27.608 iso= 24.928
Orientation:
X 0.1366246 -0.6177340 -0.7744278
Y 0.4443294 0.7369221 -0.5094283
Z 0.8853841 -0.2745006 0.3751591
--------------
Nucleus 11H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
29.418 -2.499 0.714
0.174 29.314 -2.799
4.057 -0.486 41.111
Paramagnetic contribution to the shielding tensor (ppm):
0.399 1.512 0.474
-1.427 -3.063 0.087
-3.100 -3.264 -9.350
Total shielding tensor (ppm):
29.817 -0.988 1.188
-1.253 26.251 -2.712
0.957 -3.750 31.761
Diagonalized sT*s matrix:
sDSO 30.038 29.281 40.524 iso= 33.281
sPSO -5.344 0.072 -6.742 iso= -4.005
--------------- --------------- ---------------
Total 24.694 29.353 33.782 iso= 29.276
Orientation:
X 0.1122184 0.9324326 0.3434769
Y 0.9065380 0.0454889 -0.4196660
Z 0.4069347 -0.3584691 0.8401810
--------------
Nucleus 12H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
30.872 -1.702 0.763
0.591 37.979 7.759
-1.423 5.378 31.747
Paramagnetic contribution to the shielding tensor (ppm):
-0.120 2.491 -0.968
-0.492 -6.262 -5.995
1.206 -2.378 -7.317
Total shielding tensor (ppm):
30.751 0.789 -0.205
0.099 31.718 1.764
-0.217 3.000 24.431
Diagonalized sT*s matrix:
sDSO 28.722 31.606 40.270 iso= 33.533
sPSO -5.016 -0.916 -7.767 iso= -4.566
--------------- --------------- ---------------
Total 23.707 30.690 32.503 iso= 28.966
Orientation:
X 0.0479241 -0.9786379 -0.1999279
Y -0.2761442 0.1793756 -0.9442292
Z 0.9599207 0.1004602 -0.2616487
--------------
Nucleus 13H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
36.829 -1.072 -2.612
-2.167 30.096 -1.361
-2.870 -1.977 48.726
Paramagnetic contribution to the shielding tensor (ppm):
-5.879 -0.463 2.427
1.163 -3.480 -1.390
3.005 -1.342 -17.910
Total shielding tensor (ppm):
30.950 -1.534 -0.185
-1.004 26.615 -2.752
0.135 -3.320 30.816
Diagonalized sT*s matrix:
sDSO 31.769 40.737 43.145 iso= 38.550
sPSO -6.956 -9.789 -10.523 iso= -9.090
--------------- --------------- ---------------
Total 24.813 30.948 32.621 iso= 29.461
Orientation:
X -0.1885750 0.9162545 0.3534362
Y -0.8739492 0.0075855 -0.4859581
Z -0.4479422 -0.4005248 0.7993295
--------------
Nucleus 14H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
35.430 2.328 -1.285
4.114 39.895 6.905
1.931 8.109 37.096
Paramagnetic contribution to the shielding tensor (ppm):
-4.362 -0.761 2.273
-3.201 -7.947 -4.952
-2.257 -5.071 -10.869
Total shielding tensor (ppm):
31.068 1.567 0.988
0.913 31.948 1.953
-0.326 3.038 26.227
Diagonalized sT*s matrix:
sDSO 32.538 34.803 45.080 iso= 37.474
sPSO -7.248 -4.392 -11.538 iso= -7.726
--------------- --------------- ---------------
Total 25.290 30.411 33.542 iso= 29.748
Orientation:
X 0.0127058 -0.8926169 -0.4506370
Y -0.3459283 0.4189206 -0.8395470
Z 0.9381749 0.1665552 -0.3034587
--------------
Nucleus 15H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
33.991 0.229 -1.306
-1.491 32.715 -1.618
-1.540 2.228 43.136
Paramagnetic contribution to the shielding tensor (ppm):
-6.027 -0.789 1.728
0.931 -4.696 0.418
0.568 -4.760 -12.133
Total shielding tensor (ppm):
27.964 -0.559 0.422
-0.560 28.019 -1.200
-0.972 -2.533 31.003
Diagonalized sT*s matrix:
sDSO 33.844 35.121 40.876 iso= 36.614
sPSO -7.053 -6.826 -8.977 iso= -7.619
--------------- --------------- ---------------
Total 26.792 28.295 31.899 iso= 28.995
Orientation:
X 0.4621033 0.8867320 -0.0129207
Y 0.7925401 -0.4194668 -0.4426374
Z 0.3979205 -0.1943040 0.8966076
--------------
Nucleus 16H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
30.260 1.427 -0.989
2.092 31.293 0.291
0.944 -2.332 47.237
Paramagnetic contribution to the shielding tensor (ppm):
-4.929 -0.946 1.531
-1.004 -2.877 -0.292
0.419 3.249 -25.142
Total shielding tensor (ppm):
25.332 0.481 0.543
1.088 28.416 -0.000
1.363 0.918 22.094
Diagonalized sT*s matrix:
sDSO 46.286 30.440 32.064 iso= 36.263
sPSO -24.459 -5.098 -3.391 iso= -10.983
--------------- --------------- ---------------
Total 21.827 25.342 28.673 iso= 25.281
Orientation:
X -0.2458692 0.9331122 0.2623929
Y -0.0270833 -0.2772103 0.9604275
Z 0.9689246 0.2290331 0.0934292
--------------
Nucleus 17H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
19.361 9.375 2.752
11.977 36.078 5.324
3.215 5.009 30.954
Paramagnetic contribution to the shielding tensor (ppm):
6.264 -7.657 -2.743
-10.167 -6.991 -5.723
-3.986 -7.174 -7.681
Total shielding tensor (ppm):
25.625 1.717 0.010
1.810 29.087 -0.399
-0.771 -2.165 23.273
Diagonalized sT*s matrix:
sDSO 33.018 14.528 38.846 iso= 28.798
sPSO -10.013 10.367 -8.762 iso= -2.803
--------------- --------------- ---------------
Total 23.006 24.895 30.084 iso= 25.995
Orientation:
X -0.0038335 -0.9262027 -0.3770064
Y 0.1891212 0.3695340 -0.9097680
Z 0.9819463 -0.0747876 0.1737480
--------------
Nucleus 18H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
22.204 4.312 -0.908
5.333 29.196 -4.446
-2.557 -2.811 42.700
Paramagnetic contribution to the shielding tensor (ppm):
3.717 -3.310 -0.576
-4.101 -0.856 0.855
1.789 1.320 -19.060
Total shielding tensor (ppm):
25.921 1.002 -1.484
1.233 28.341 -3.591
-0.768 -1.491 23.640
Diagonalized sT*s matrix:
sDSO 37.674 19.833 36.594 iso= 31.367
sPSO -15.248 5.654 -6.605 iso= -5.400
--------------- --------------- ---------------
Total 22.426 25.488 29.989 iso= 25.967
Orientation:
X 0.1880813 -0.9203917 -0.3427894
Y 0.3765523 0.3899227 -0.8403384
Z 0.9071019 0.0289737 0.4199128
--------------
Nucleus 19H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
40.586 0.734 -6.265
-0.261 21.775 -1.236
-13.831 1.979 27.513
Paramagnetic contribution to the shielding tensor (ppm):
-9.255 -0.990 2.912
-1.023 5.133 0.467
11.083 -3.679 0.010
Total shielding tensor (ppm):
31.331 -0.256 -3.353
-1.285 26.908 -0.769
-2.748 -1.699 27.523
Diagonalized sT*s matrix:
sDSO 22.384 21.457 46.033 iso= 29.958
sPSO 2.436 6.461 -13.010 iso= -1.371
--------------- --------------- ---------------
Total 24.820 27.919 33.023 iso= 28.587
Orientation:
X 0.4017273 -0.2756105 -0.8733007
Y 0.5683822 0.8227627 0.0018007
Z 0.7180229 -0.4970919 0.4871783
--------------
Nucleus 20H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
31.673 -1.217 -0.305
-1.970 34.997 4.905
-5.847 10.931 34.019
Paramagnetic contribution to the shielding tensor (ppm):
-5.285 -0.818 -0.359
0.662 -3.878 -3.213
5.950 -8.129 -4.951
Total shielding tensor (ppm):
26.388 -2.035 -0.664
-1.308 31.119 1.692
0.103 2.801 29.068
Diagonalized sT*s matrix:
sDSO 31.146 27.088 42.455 iso= 33.563
sPSO -5.357 0.761 -9.518 iso= -4.705
--------------- --------------- ---------------
Total 25.788 27.849 32.937 iso= 28.858
Orientation:
X 0.9200801 -0.3205001 -0.2252383
Y 0.3503240 0.4159208 0.8392157
Z -0.1752874 -0.8510520 0.4949593
--------------
Nucleus 21H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
35.047 3.184 4.487
5.418 30.410 1.740
10.481 0.965 31.441
Paramagnetic contribution to the shielding tensor (ppm):
-10.322 -4.529 -3.142
-6.071 -4.274 -4.420
-9.732 -3.951 -7.085
Total shielding tensor (ppm):
24.726 -1.346 1.345
-0.653 26.135 -2.679
0.749 -2.986 24.356
Diagonalized sT*s matrix:
sDSO 30.380 35.778 30.740 iso= 32.299
sPSO -8.133 -11.532 -2.016 iso= -7.227
--------------- --------------- ---------------
Total 22.247 24.246 28.724 iso= 25.072
Orientation:
X -0.1188657 0.9370548 0.3283280
Y 0.5631020 0.3359720 -0.7550092
Z 0.8177940 -0.0951374 0.5675930
--------------
Nucleus 22H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
19.828 1.484 5.273
-2.343 29.212 -5.500
13.693 -10.248 35.972
Paramagnetic contribution to the shielding tensor (ppm):
5.047 -1.473 -6.093
1.921 -1.157 1.725
-13.837 8.300 -11.062
Total shielding tensor (ppm):
24.874 0.011 -0.819
-0.423 28.055 -3.774
-0.144 -1.948 24.910
Diagonalized sT*s matrix:
sDSO 30.747 16.238 38.027 iso= 28.337
sPSO -7.676 8.785 -8.281 iso= -2.391
--------------- --------------- ---------------
Total 23.071 25.023 29.746 iso= 25.946
Orientation:
X 0.2791279 0.9602213 -0.0079160
Y 0.5023108 -0.1530333 -0.8510374
Z 0.8183956 -0.2335720 0.5250454
--------------
Nucleus 23H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
24.113 5.777 4.998
-1.963 39.113 6.130
3.091 4.918 31.001
Paramagnetic contribution to the shielding tensor (ppm):
1.085 -6.820 -5.376
1.853 -9.964 -7.197
-4.527 -7.938 -7.531
Total shielding tensor (ppm):
25.198 -1.043 -0.378
-0.111 29.149 -1.066
-1.436 -3.020 23.471
Diagonalized sT*s matrix:
sDSO 36.456 22.379 35.394 iso= 31.409
sPSO -14.031 3.194 -5.572 iso= -5.470
--------------- --------------- ---------------
Total 22.424 25.573 29.821 iso= 25.939
Orientation:
X 0.3434051 0.9380010 -0.0471919
Y 0.2800555 -0.0543087 0.9584464
Z 0.8964607 -0.3423517 -0.2813422
--------------
Nucleus 24H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
40.760 2.938 -6.885
2.689 24.079 -7.677
-8.185 -8.436 13.679
Paramagnetic contribution to the shielding tensor (ppm):
-14.933 -1.596 6.152
-0.282 2.795 6.231
6.818 7.214 12.017
Total shielding tensor (ppm):
25.827 1.342 -0.733
2.407 26.874 -1.446
-1.366 -1.222 25.696
Diagonalized sT*s matrix:
sDSO 31.967 8.475 38.075 iso= 26.173
sPSO -7.564 16.385 -8.942 iso= -0.040
--------------- --------------- ---------------
Total 24.404 24.860 29.134 iso= 26.132
Orientation:
X 0.8028526 0.2203962 -0.5539434
Y -0.5933065 0.3864503 -0.7061470
Z 0.0584395 0.8955901 0.4410251
--------------
Nucleus 25H :
--------------
Diamagnetic contribution to the shielding tensor (ppm) :
35.243 -3.645 -0.735
-3.784 36.936 -1.576
0.359 -2.961 31.535
Paramagnetic contribution to the shielding tensor (ppm):
-8.931 7.713 -1.412
5.158 -10.137 -0.046
-1.415 0.890 -6.323
Total shielding tensor (ppm):
26.312 4.067 -2.146
1.374 26.799 -1.622
-1.056 -2.071 25.212
Diagonalized sT*s matrix:
sDSO 38.536 31.384 33.794 iso= 34.571
sPSO -14.720 -7.302 -3.368 iso= -8.463
--------------- --------------- ---------------
Total 23.816 24.082 30.426 iso= 26.108
Orientation:
X 0.6496610 0.4830031 -0.5870678
Y -0.7149315 0.1256011 -0.6878207
Z -0.2584832 0.8665635 0.4269123
--------------------------------
CHEMICAL SHIELDING SUMMARY (ppm)
--------------------------------
Nucleus Element Isotropic Anisotropy
------- ------- ------------ ------------
0 C 32.260 172.638
1 C 142.599 28.213
2 C 146.122 15.353
3 C 127.383 11.897
4 C 28.662 172.544
5 C 60.127 132.377
6 C 130.093 20.865
7 C 36.051 180.247
8 C 57.922 133.780
9 C 64.060 146.291
10 H 24.928 4.019
11 H 29.276 6.758
12 H 28.966 5.304
13 H 29.461 4.741
14 H 29.748 5.692
15 H 28.995 4.356
16 H 25.281 5.088
17 H 25.995 6.134
18 H 25.967 6.032
19 H 28.587 6.654
20 H 28.858 6.118
21 H 25.072 5.477
22 H 25.946 5.699
23 H 25.939 5.823
24 H 26.132 4.502
25 H 26.108 6.478
NMR shielding tensor and spin rotation calculation done in 5.5 sec
Maximum memory used throughout the entire PROP-calculation: 154.4 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 ... 247.086 sec (= 4.118 min)
Startup calculation ... 6.415 sec (= 0.107 min) 2.6 %
SCF iterations ... 112.537 sec (= 1.876 min) 45.5 %
Property integrals ... 108.426 sec (= 1.807 min) 43.9 %
SCF Response ... 13.037 sec (= 0.217 min) 5.3 %
Property calculations ... 6.672 sec (= 0.111 min) 2.7 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 4 minutes 7 seconds 791 msec
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