2464 lines
100 KiB
Plaintext
2464 lines
100 KiB
Plaintext
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*****************
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* O R C A *
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*****************
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#,
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###
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####
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#####
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######
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########,
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,,################,,,,,
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,,#################################,,
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,,##########################################,,
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,#########################################, ''#####,
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,#############################################,, '####,
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,##################################################,,,,####,
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,###########'''' ''''###############################
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,#####'' ,,,,##########,,,, '''####''' '####
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,##' ,,,,###########################,,, '##
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' ,,###'''' '''############,,,
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,,##'' '''############,,,, ,,,,,,###''
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,#'' '''#######################'''
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' ''''####''''
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,#######, #######, ,#######, ##
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,#' '#, ## ## ,#' '#, #''# ,####, ,#,
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## ## ## ,#' ## #' '# #' ,# #
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## ## ####### ## ,######, #####, #
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'#, ,#' ## ## '#, ,#' ,# #, #, # #
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'#######' ## ## '#######' #' '# '####' # #
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#########################################################
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# -***- #
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# Department of theory and spectroscopy #
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# #
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# Frank Neese #
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# #
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# Directorship, Architecture, Infrastructure #
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# SHARK, DRIVERS #
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# Core code/Algorithms in most modules #
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# #
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# Max Planck Institute fuer Kohlenforschung #
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# Kaiser Wilhelm Platz 1 #
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# D-45470 Muelheim/Ruhr #
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# Germany #
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# #
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# All rights reserved #
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# -***- #
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#########################################################
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Program Version 6.1.0 - RELEASE -
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(GIT: $679e74b$)
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($2025-06-10 18:02:51 +0200$)
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With contributions from (in alphabetic order):
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[Max-Planck-Institut fuer Kohlenforschung]
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Daniel Aravena : Magnetic Suceptibility
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Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
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Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
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Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
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Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
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Dmytro Bykov : pre 5.0 version of the SCF Hessian
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Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
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Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
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Pauline Colinet : FMM embedding
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Dipayan Datta : RHF DLPNO-CCSD density
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Achintya Kumar Dutta : EOM-CC, STEOM-CC
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Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
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Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
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Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
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Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
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Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
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Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
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Ingolf Harden : AUTO-CI MPn and infrastructure
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Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
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Lee Huntington : MR-EOM, pCC
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Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
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Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
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Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
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Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
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Axel Koslowski : Symmetry handling
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Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
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Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
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Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
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Spencer Leger : CASSCF response
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Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
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Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
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Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
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Dimitrios Pantazis : SARC Basis sets
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Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
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Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
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Petra Pikulova : Analytic Raman intensities
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Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
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Shashank Vittal Rao : ES-AILFT, MagRelax
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Christoph Reimann : Effective Core Potentials
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Marius Retegan : Local ZFS, SOC
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Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
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Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
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Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
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Barbara Sandhoefer : DKH picture change effects
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Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
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Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
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Bernardo de Souza : ESD, SOC TD-DFT
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Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
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Van Anh Tran : RI-MP2 g-tensors
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Willem Van den Heuvel : Paramagnetic NMR
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Zikuan Wang : NOTCH, Electric field optimization
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Frank Wennmohs : Technical directorship and infrastructure
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Hang Xu : AUTO-CI-Response properties
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[FACCTs GmbH]
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Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
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Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
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APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
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DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
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MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
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Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
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[Other institutions]
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V. Asgeirsson : NEB
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Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
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Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
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Martin Brehm : Molecular dynamics
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Ronald Cardenas : ETS/NOCV
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Martina Colucci : COVALED
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Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
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Marvin Friede : D4 for Fr, Ra, Ac-Lr
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Lars Goerigk : TD-DFT with DH, B97 family of functionals
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Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
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Waldemar Hujo : DFT-NL
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H. Jonsson : NEB
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Holger Kruse : gCP
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Marcel Mueller : wB97X-3c, vDZP basis set
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Hagen Neugebauer : wr2SCAN, Native XTB
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Gianluca Regni : ADLD/ADEX
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Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
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Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
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We gratefully acknowledge several colleagues who have allowed us to
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interface, adapt or use parts of their codes:
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Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
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Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
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Ulf Ekstrom : XCFun DFT Library
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Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
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Frank Weinhold : gennbo (NPA and NBO analysis)
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Simon Mueller : openCOSMO-RS
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Christopher J. Cramer and Donald G. Truhlar : smd solvation model
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S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
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Liviu Ungur et al : ANISO software
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Your calculation uses the libint2 library for the computation of 2-el integrals
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For citations please refer to: http://libint.valeyev.net
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Your ORCA version has been built with support for libXC version: 7.0.0
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For citations please refer to: https://libxc.gitlab.io
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This ORCA versions uses:
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CBLAS interface : Fast vector & matrix operations
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LAPACKE interface : Fast linear algebra routines
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SCALAPACK package : Parallel linear algebra routines
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Shared memory : Shared parallel matrices
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BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED
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Core in use : SapphireRapids
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Copyright (c) 2011-2014, The OpenBLAS Project
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***********************************
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* Starting time: Thu Jul 16 11:47:06 2026
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* Host name: algochem-pc1
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* Process ID: 14320
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* Working dir.: /home/kilian/NMRProject/Vanilla/3-Hydroxybenzaldehyd
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***********************************
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***************************************
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The coordinates will be read from file: orca_opt.xyz
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***************************************
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Information: The global flag for NMR shieldings has been found
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==>> will calculate the shieldings for all atoms in the system
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================================================================================
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----- Orbital basis set information -----
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Your calculation utilizes the basis: pcSseg-3
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F. Jensen, J. Chem. Theory Comput. 11, 132 (2015).
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----- AuxJ basis set information -----
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Your calculation utilizes the AutoAux generation procedure.
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G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
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----- AuxC basis set information -----
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Your calculation utilizes the AutoAux generation procedure.
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G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
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----- AuxJK basis set information -----
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Your calculation utilizes the AutoAux generation procedure.
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G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
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----- AuxX basis set information -----
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Your calculation utilizes the AutoAux generation procedure.
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G. L. Stoychev, A. A. Auer, F. Neese, J. Chem. Theory Comput. 13, 554 (2017)
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================================================================================
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WARNINGS
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Please study these warnings very carefully!
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================================================================================
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NOTE: Magnetic properties with GIAOs requested for meta-GGA functional
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=> Setting %eprnmr tau = Dobson
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================================================================================
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INPUT FILE
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================================================================================
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NAME = orca_nmr.inp
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| 1> !TPSS pcSseg-3 autoaux tightscf NMR
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| 2>
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| 3> %PAL NPROCS 10 END
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| 4>
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| 5> *xyzfile 0 1 orca_opt.xyz
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| 6>
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| 7> ****END OF INPUT****
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================================================================================
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****************************
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* Single Point Calculation *
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****************************
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---------------------------------
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CARTESIAN COORDINATES (ANGSTROEM)
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---------------------------------
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O -2.195692 -1.699845 0.386084
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C -1.273546 -0.726449 0.161020
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C -1.623221 0.600222 -0.164647
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C -0.625719 1.565800 -0.386815
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C 0.725980 1.225118 -0.288580
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C 1.077809 -0.102793 0.037366
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C 2.509790 -0.486782 0.147293
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O 3.448026 0.272141 -0.025421
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C 0.086944 -1.073563 0.261099
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H -3.086890 -1.317170 0.283819
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H -2.687662 0.877956 -0.244443
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H -0.922412 2.595212 -0.639593
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H 1.530564 1.955614 -0.456038
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H 2.676860 -1.575654 0.412993
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H 0.359169 -2.109809 0.515862
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----------------------------
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CARTESIAN COORDINATES (A.U.)
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----------------------------
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NO LB ZA FRAG MASS X Y Z
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0 O 8.0000 0 15.999 -4.149257 -3.212242 0.729593
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1 C 6.0000 0 12.011 -2.406653 -1.372790 0.304284
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2 C 6.0000 0 12.011 -3.067443 1.134255 -0.311138
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3 C 6.0000 0 12.011 -1.182438 2.958933 -0.730974
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4 C 6.0000 0 12.011 1.371903 2.315138 -0.545337
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5 C 6.0000 0 12.011 2.036764 -0.194251 0.070612
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6 C 6.0000 0 12.011 4.742816 -0.919885 0.278343
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7 O 8.0000 0 15.999 6.515825 0.514272 -0.048039
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8 C 6.0000 0 12.011 0.164300 -2.028740 0.493406
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9 H 1.0000 0 1.008 -5.833377 -2.489091 0.536340
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10 H 1.0000 0 1.008 -5.078945 1.659096 -0.461930
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11 H 1.0000 0 1.008 -1.743106 4.904240 -1.208656
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12 H 1.0000 0 1.008 2.892347 3.695575 -0.861787
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13 H 1.0000 0 1.008 5.058532 -2.977555 0.780444
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14 H 1.0000 0 1.008 0.678731 -3.986961 0.974838
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--------------------------------
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INTERNAL COORDINATES (ANGSTROEM)
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--------------------------------
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O 0 0 0 0.000000000000 0.00000000 0.00000000
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C 1 0 0 1.359598037005 0.00000000 0.00000000
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C 2 1 0 1.410101961829 122.93068713 0.00000000
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C 3 2 1 1.405955096833 120.44435335 179.99478027
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C 4 3 2 1.397427825310 120.51257691 0.00000000
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C 5 4 3 1.411868288502 119.11494532 0.00000000
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C 6 5 4 1.486640871835 120.00237586 180.01145739
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O 7 6 5 1.219049235027 124.75513998 0.00000000
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C 6 5 4 1.405085156286 120.71993463 0.00000000
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H 1 2 3 0.975260047912 108.75400584 359.94085299
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H 3 2 1 1.102967913791 119.53352732 0.00000000
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H 4 3 2 1.100732719272 119.16534092 180.01273676
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H 5 4 3 1.099555365062 122.35205306 180.00231716
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H 7 6 5 1.133203912491 114.05018062 180.00760296
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H 9 6 5 1.101279441972 120.83822087 180.02564776
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---------------------------
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INTERNAL COORDINATES (A.U.)
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---------------------------
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O 0 0 0 0.000000000000 0.00000000 0.00000000
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C 1 0 0 2.569267942156 0.00000000 0.00000000
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C 2 1 0 2.664706528763 122.93068713 0.00000000
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C 3 2 1 2.656870089606 120.44435335 179.99478027
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C 4 3 2 2.640755881757 120.51257691 0.00000000
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C 5 4 3 2.668044402437 119.11494532 0.00000000
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C 6 5 4 2.809344107262 120.00237586 180.01145739
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O 7 6 5 2.303669197968 124.75513998 0.00000000
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C 6 5 4 2.655226140218 120.71993463 0.00000000
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H 1 2 3 1.842974399909 108.75400584 359.94085299
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H 3 2 1 2.084307291568 119.53352732 0.00000000
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H 4 3 2 2.080083386071 119.16534092 180.01273676
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H 5 4 3 2.077858509050 122.35205306 180.00231716
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H 7 6 5 2.141445048495 114.05018062 180.00760296
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H 9 6 5 2.081116542245 120.83822087 180.02564776
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---------------------
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BASIS SET INFORMATION
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---------------------
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There are 3 groups of distinct atoms
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Group 1 Type O : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1}
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Group 2 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1}
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Group 3 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1}
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Atom 0O basis set group => 1
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Atom 1C basis set group => 2
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Atom 2C basis set group => 2
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Atom 3C basis set group => 2
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Atom 4C basis set group => 2
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Atom 5C basis set group => 2
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Atom 6C basis set group => 2
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Atom 7O basis set group => 1
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Atom 8C basis set group => 2
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Atom 9H basis set group => 3
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Atom 10H basis set group => 3
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Atom 11H basis set group => 3
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Atom 12H basis set group => 3
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Atom 13H basis set group => 3
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Atom 14H basis set group => 3
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---------------------------------
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AUXILIARY/J BASIS SET INFORMATION
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---------------------------------
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There are 3 groups of distinct atoms
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Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
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Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
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Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
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Atom 0O basis set group => 1
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Atom 1C basis set group => 2
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Atom 2C basis set group => 2
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Atom 3C basis set group => 2
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Atom 4C basis set group => 2
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Atom 5C basis set group => 2
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Atom 6C basis set group => 2
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Atom 7O basis set group => 1
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Atom 8C basis set group => 2
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Atom 9H basis set group => 3
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Atom 10H basis set group => 3
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Atom 11H basis set group => 3
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Atom 12H basis set group => 3
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Atom 13H basis set group => 3
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Atom 14H basis set group => 3
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---------------------------------
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AUXILIARY/C BASIS SET INFORMATION
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---------------------------------
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There are 3 groups of distinct atoms
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Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
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Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
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Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
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Atom 0O basis set group => 1
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Atom 1C basis set group => 2
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Atom 2C basis set group => 2
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Atom 3C basis set group => 2
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Atom 4C basis set group => 2
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Atom 5C basis set group => 2
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Atom 6C basis set group => 2
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Atom 7O basis set group => 1
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Atom 8C basis set group => 2
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Atom 9H basis set group => 3
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Atom 10H basis set group => 3
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Atom 11H basis set group => 3
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Atom 12H basis set group => 3
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Atom 13H basis set group => 3
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Atom 14H basis set group => 3
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----------------------------------
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AUXILIARY/JK BASIS SET INFORMATION
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----------------------------------
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There are 3 groups of distinct atoms
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Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
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Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
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Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
|
|
|
|
Atom 0O basis set group => 1
|
|
Atom 1C basis set group => 2
|
|
Atom 2C basis set group => 2
|
|
Atom 3C basis set group => 2
|
|
Atom 4C basis set group => 2
|
|
Atom 5C basis set group => 2
|
|
Atom 6C basis set group => 2
|
|
Atom 7O basis set group => 1
|
|
Atom 8C basis set group => 2
|
|
Atom 9H basis set group => 3
|
|
Atom 10H basis set group => 3
|
|
Atom 11H basis set group => 3
|
|
Atom 12H basis set group => 3
|
|
Atom 13H basis set group => 3
|
|
Atom 14H basis set group => 3
|
|
---------------------------------
|
|
AUXILIARY/X BASIS SET INFORMATION
|
|
---------------------------------
|
|
There are 3 groups of distinct atoms
|
|
|
|
Group 1 Type O : 18s16p15d8f8g6h contracted to 18s16p15d8f8g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/11111111/111111}
|
|
Group 2 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
|
|
Group 3 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
|
|
|
|
Atom 0O basis set group => 1
|
|
Atom 1C basis set group => 2
|
|
Atom 2C basis set group => 2
|
|
Atom 3C basis set group => 2
|
|
Atom 4C basis set group => 2
|
|
Atom 5C basis set group => 2
|
|
Atom 6C basis set group => 2
|
|
Atom 7O basis set group => 1
|
|
Atom 8C basis set group => 2
|
|
Atom 9H basis set group => 3
|
|
Atom 10H basis set group => 3
|
|
Atom 11H basis set group => 3
|
|
Atom 12H basis set group => 3
|
|
Atom 13H basis set group => 3
|
|
Atom 14H basis set group => 3
|
|
|
|
|
|
************************************************************
|
|
* 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 ... 15
|
|
Number of basis functions ... 846
|
|
Number of shells ... 246
|
|
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 ... 3774
|
|
# of shells in Aux-J ... 854
|
|
Maximum angular momentum in Aux-J ... 5
|
|
Auxiliary J/K fitting basis ... AVAILABLE
|
|
# of basis functions in Aux-JK ... 3774
|
|
# of shells in Aux-JK ... 854
|
|
Maximum angular momentum in Aux-JK ... 5
|
|
Auxiliary Correlation fitting basis ... AVAILABLE
|
|
# of basis functions in Aux-C ... 3774
|
|
# of shells in Aux-C ... 854
|
|
Maximum angular momentum in Aux-C ... 5
|
|
Auxiliary 'external' fitting basis ... NOT available
|
|
|
|
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 246
|
|
=> 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 ... 30381
|
|
Shell pairs after pre-screening ... 24563
|
|
Total number of primitive shell pairs ... 76719
|
|
Primitive shell pairs kept ... 45944
|
|
la=0 lb=0: 2117 shell pairs
|
|
la=1 lb=0: 5487 shell pairs
|
|
la=1 lb=1: 3556 shell pairs
|
|
la=2 lb=0: 2807 shell pairs
|
|
la=2 lb=1: 3620 shell pairs
|
|
la=2 lb=2: 953 shell pairs
|
|
la=3 lb=0: 1373 shell pairs
|
|
la=3 lb=1: 1758 shell pairs
|
|
la=3 lb=2: 893 shell pairs
|
|
la=3 lb=3: 226 shell pairs
|
|
la=4 lb=0: 530 shell pairs
|
|
la=4 lb=1: 680 shell pairs
|
|
la=4 lb=2: 355 shell pairs
|
|
la=4 lb=3: 170 shell pairs
|
|
la=4 lb=4: 38 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 846 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 39.20
|
|
MB left = 4056.80
|
|
MB needed = 10.93
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.3 sec)
|
|
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.3 sec)
|
|
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.3 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 396.881504666759 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 3.888e-06
|
|
Time for diagonalization ... 0.078 sec
|
|
Threshold for overlap eigenvalues ... 1.000e-07
|
|
Number of eigenvalues below threshold ... 0
|
|
Time for construction of square roots ... 0.036 sec
|
|
Total time needed ... 0.118 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 ... 77244
|
|
Total number of batches ... 1214
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 5150
|
|
Grids setup in 0.3 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 1.9 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 70.5 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 .... 3774
|
|
|
|
|
|
General Settings:
|
|
Integral files IntName .... orca_nmr
|
|
Hartree-Fock type HFTyp .... RHF
|
|
Total Charge Charge .... 0
|
|
Multiplicity Mult .... 1
|
|
Number of Electrons NEL .... 64
|
|
Basis Dimension Dim .... 846
|
|
Nuclear Repulsion ENuc .... 396.8815046668 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 ( 0.1 sec)
|
|
Making the grid ... done ( 0.1 sec)
|
|
Mapping shells ... done
|
|
Starting the XC term evaluation ... done ( 0.1 sec)
|
|
promolecular density results
|
|
# of electrons = 63.995619719
|
|
EX = -53.817022068
|
|
EC = -2.126904635
|
|
EX+EC = -55.943926703
|
|
Transforming the Hamiltonian ... done ( 0.0 sec)
|
|
Diagonalizing the Hamiltonian ... done ( 0.1 sec)
|
|
Back transforming the eigenvectors ... done ( 0.0 sec)
|
|
Now organizing SCF variables ... done
|
|
------------------
|
|
INITIAL GUESS DONE ( 0.5 sec)
|
|
------------------
|
|
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
|
|
Finished Guess after 1.1 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 66.7 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 -420.8368210747570402 0.00e+00 1.39e-03 4.05e-02 2.56e-01 0.700 2.4
|
|
2 -420.9427447540448384 -1.06e-01 9.91e-04 2.55e-02 7.98e-02 0.700 2.6
|
|
***Turning on AO-DIIS***
|
|
3 -420.9760632677938474 -3.33e-02 6.04e-04 1.33e-02 2.81e-02 0.700 2.8
|
|
4 -420.9985285511069151 -2.25e-02 1.34e-03 2.74e-02 1.53e-02 0.000 2.3
|
|
5 -421.0496626377155280 -5.11e-02 2.06e-04 4.35e-03 7.93e-03 0.000 2.3
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
6 -421.0501378037182576 -4.75e-04 1.01e-04 2.41e-03 1.63e-03 2.5
|
|
*** Restarting incremental Fock matrix formation ***
|
|
7 -421.0501673731555456 -2.96e-05 8.87e-05 2.43e-03 4.13e-04 2.4
|
|
8 -421.0501466189665507 2.08e-05 2.13e-05 4.75e-04 1.09e-03 2.1
|
|
9 -421.0501743640083987 -2.77e-05 1.43e-05 3.56e-04 1.22e-04 2.0
|
|
10 -421.0501736148650025 7.49e-07 3.91e-06 1.18e-04 2.54e-04 2.0
|
|
11 -421.0501747034689970 -1.09e-06 7.67e-06 2.14e-04 7.80e-05 1.9
|
|
12 -421.0501745424375031 1.61e-07 4.01e-06 1.04e-04 9.71e-05 1.9
|
|
13 -421.0501747865350808 -2.44e-07 2.14e-06 3.97e-05 1.04e-05 1.9
|
|
14 -421.0501747444449165 4.21e-08 1.06e-06 2.26e-05 1.61e-05 1.7
|
|
15 -421.0501748153894823 -7.09e-08 1.49e-06 4.05e-05 3.47e-06 1.8
|
|
16 -421.0501748768075458 -6.14e-08 7.10e-07 1.59e-05 6.77e-06 1.7
|
|
17 -421.0501748072556438 6.96e-08 1.54e-06 4.09e-05 1.29e-06 1.7
|
|
*** Gradient check signals convergence ***
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 17 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -421.05017471732231 Eh -11457.35773 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 396.88150466675881 Eh 10799.69479 eV
|
|
Electronic Energy : -817.93167938408112 Eh -22257.05252 eV
|
|
One Electron Energy: -1357.65523278167598 Eh -36943.67706 eV
|
|
Two Electron Energy: 539.72355339759486 Eh 14686.62454 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -840.17001550958480 Eh -22862.18841 eV
|
|
Kinetic Energy : 419.11984079226255 Eh 11404.83068 eV
|
|
Virial Ratio : 2.00460568490724
|
|
|
|
DFT components:
|
|
N(Alpha) : 32.000010285775 electrons
|
|
N(Beta) : 32.000010285775 electrons
|
|
N(Total) : 64.000020571550 electrons
|
|
E(X) : -55.300440182484 Eh
|
|
E(C) : -2.138974222527 Eh
|
|
E(XC) : -57.439414405011 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... -6.9552e-08 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 4.0920e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 1.5382e-06 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 1.6277e-03 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 1.2942e-06 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 7.3154e-06 Tolerance : 1.0000e-05
|
|
|
|
|
|
----------------
|
|
ORBITAL ENERGIES
|
|
----------------
|
|
|
|
NO OCC E(Eh) E(eV)
|
|
0 2.0000 -18.936208 -515.2804
|
|
1 2.0000 -18.881016 -513.7786
|
|
2 2.0000 -10.076225 -274.1880
|
|
3 2.0000 -10.073012 -274.1006
|
|
4 2.0000 -10.018790 -272.6251
|
|
5 2.0000 -10.016178 -272.5541
|
|
6 2.0000 -10.015570 -272.5375
|
|
7 2.0000 -10.014880 -272.5187
|
|
8 2.0000 -10.006471 -272.2899
|
|
9 2.0000 -1.016186 -27.6518
|
|
10 2.0000 -0.973680 -26.4952
|
|
11 2.0000 -0.808344 -21.9962
|
|
12 2.0000 -0.720689 -19.6110
|
|
13 2.0000 -0.701870 -19.0989
|
|
14 2.0000 -0.615929 -16.7603
|
|
15 2.0000 -0.574199 -15.6247
|
|
16 2.0000 -0.555592 -15.1184
|
|
17 2.0000 -0.491324 -13.3696
|
|
18 2.0000 -0.470976 -12.8159
|
|
19 2.0000 -0.440514 -11.9870
|
|
20 2.0000 -0.429799 -11.6954
|
|
21 2.0000 -0.399922 -10.8824
|
|
22 2.0000 -0.391777 -10.6608
|
|
23 2.0000 -0.388661 -10.5760
|
|
24 2.0000 -0.363300 -9.8859
|
|
25 2.0000 -0.363045 -9.8790
|
|
26 2.0000 -0.343527 -9.3478
|
|
27 2.0000 -0.324031 -8.8173
|
|
28 2.0000 -0.313390 -8.5278
|
|
29 2.0000 -0.251339 -6.8393
|
|
30 2.0000 -0.221630 -6.0308
|
|
31 2.0000 -0.219329 -5.9682
|
|
32 0.0000 -0.100906 -2.7458
|
|
33 0.0000 -0.049319 -1.3420
|
|
34 0.0000 -0.025183 -0.6853
|
|
35 0.0000 -0.005341 -0.1453
|
|
36 0.0000 0.003859 0.1050
|
|
37 0.0000 0.010457 0.2845
|
|
38 0.0000 0.028294 0.7699
|
|
39 0.0000 0.043665 1.1882
|
|
40 0.0000 0.045263 1.2317
|
|
41 0.0000 0.049833 1.3560
|
|
42 0.0000 0.061709 1.6792
|
|
*Only the first 10 virtual orbitals were printed.
|
|
|
|
********************************
|
|
* MULLIKEN POPULATION ANALYSIS *
|
|
********************************
|
|
|
|
-----------------------
|
|
MULLIKEN ATOMIC CHARGES
|
|
-----------------------
|
|
0 O : -0.326282
|
|
1 C : 0.228696
|
|
2 C : -0.158097
|
|
3 C : -0.139239
|
|
4 C : -0.122557
|
|
5 C : 0.000456
|
|
6 C : 0.240304
|
|
7 O : -0.374476
|
|
8 C : -0.133434
|
|
9 H : 0.262711
|
|
10 H : 0.090752
|
|
11 H : 0.103296
|
|
12 H : 0.160007
|
|
13 H : 0.046874
|
|
14 H : 0.120988
|
|
Sum of atomic charges: -0.0000000
|
|
|
|
--------------------------------
|
|
MULLIKEN REDUCED ORBITAL CHARGES
|
|
--------------------------------
|
|
0 O s : 3.714178 s : 3.714178
|
|
pz : 1.767656 p : 4.573149
|
|
px : 1.234575
|
|
py : 1.570918
|
|
dz2 : 0.004641 d : 0.035609
|
|
dxz : 0.004679
|
|
dyz : 0.006791
|
|
dx2y2 : 0.008801
|
|
dxy : 0.010698
|
|
f0 : 0.000412 f : 0.003066
|
|
f+1 : 0.000521
|
|
f-1 : 0.000378
|
|
f+2 : 0.000070
|
|
f-2 : 0.000412
|
|
f+3 : 0.000570
|
|
f-3 : 0.000704
|
|
g0 : 0.000021 g : 0.000279
|
|
g+1 : 0.000017
|
|
g-1 : 0.000021
|
|
g+2 : 0.000008
|
|
g-2 : 0.000039
|
|
g+3 : 0.000017
|
|
g-3 : 0.000017
|
|
g+4 : 0.000066
|
|
g-4 : 0.000072
|
|
|
|
1 C s : 3.181125 s : 3.181125
|
|
pz : 0.926021 p : 2.420272
|
|
px : 0.744618
|
|
py : 0.749632
|
|
dz2 : 0.011728 d : 0.154443
|
|
dxz : 0.036634
|
|
dyz : 0.031683
|
|
dx2y2 : 0.027498
|
|
dxy : 0.046900
|
|
f0 : 0.001785 f : 0.014465
|
|
f+1 : 0.001165
|
|
f-1 : 0.001207
|
|
f+2 : 0.001199
|
|
f-2 : 0.002348
|
|
f+3 : 0.003904
|
|
f-3 : 0.002857
|
|
g0 : 0.000060 g : 0.000999
|
|
g+1 : 0.000084
|
|
g-1 : 0.000068
|
|
g+2 : 0.000069
|
|
g-2 : 0.000072
|
|
g+3 : 0.000093
|
|
g-3 : 0.000090
|
|
g+4 : 0.000236
|
|
g-4 : 0.000227
|
|
|
|
2 C s : 3.231237 s : 3.231237
|
|
pz : 0.983704 p : 2.853735
|
|
px : 0.969290
|
|
py : 0.900741
|
|
dz2 : 0.009334 d : 0.063918
|
|
dxz : 0.007474
|
|
dyz : 0.017949
|
|
dx2y2 : 0.021628
|
|
dxy : 0.007534
|
|
f0 : 0.001083 f : 0.008629
|
|
f+1 : 0.000935
|
|
f-1 : 0.001132
|
|
f+2 : 0.000694
|
|
f-2 : 0.001106
|
|
f+3 : 0.001753
|
|
f-3 : 0.001926
|
|
g0 : 0.000029 g : 0.000577
|
|
g+1 : 0.000024
|
|
g-1 : 0.000038
|
|
g+2 : 0.000038
|
|
g-2 : 0.000048
|
|
g+3 : 0.000055
|
|
g-3 : 0.000061
|
|
g+4 : 0.000138
|
|
g-4 : 0.000146
|
|
|
|
3 C s : 3.198858 s : 3.198858
|
|
pz : 0.941582 p : 2.852429
|
|
px : 0.893916
|
|
py : 1.016931
|
|
dz2 : 0.005684 d : 0.078416
|
|
dxz : 0.022811
|
|
dyz : 0.010183
|
|
dx2y2 : 0.020450
|
|
dxy : 0.019289
|
|
f0 : 0.001212 f : 0.008936
|
|
f+1 : 0.000881
|
|
f-1 : 0.000839
|
|
f+2 : 0.000761
|
|
f-2 : 0.001041
|
|
f+3 : 0.002110
|
|
f-3 : 0.002092
|
|
g0 : 0.000028 g : 0.000600
|
|
g+1 : 0.000050
|
|
g-1 : 0.000027
|
|
g+2 : 0.000030
|
|
g-2 : 0.000044
|
|
g+3 : 0.000059
|
|
g-3 : 0.000058
|
|
g+4 : 0.000144
|
|
g-4 : 0.000161
|
|
|
|
4 C s : 3.231407 s : 3.231407
|
|
pz : 0.935643 p : 2.806422
|
|
px : 0.939409
|
|
py : 0.931369
|
|
dz2 : 0.007761 d : 0.075059
|
|
dxz : 0.016045
|
|
dyz : 0.012596
|
|
dx2y2 : 0.011974
|
|
dxy : 0.026683
|
|
f0 : 0.001101 f : 0.009077
|
|
f+1 : 0.000827
|
|
f-1 : 0.001027
|
|
f+2 : 0.001237
|
|
f-2 : 0.000538
|
|
f+3 : 0.002190
|
|
f-3 : 0.002157
|
|
g0 : 0.000026 g : 0.000592
|
|
g+1 : 0.000042
|
|
g-1 : 0.000027
|
|
g+2 : 0.000053
|
|
g-2 : 0.000029
|
|
g+3 : 0.000060
|
|
g-3 : 0.000057
|
|
g+4 : 0.000164
|
|
g-4 : 0.000134
|
|
|
|
5 C s : 3.302486 s : 3.302486
|
|
pz : 0.949928 p : 2.603501
|
|
px : 0.825685
|
|
py : 0.827888
|
|
dz2 : 0.008310 d : 0.081968
|
|
dxz : 0.014837
|
|
dyz : 0.022442
|
|
dx2y2 : 0.022788
|
|
dxy : 0.013591
|
|
f0 : 0.001440 f : 0.010900
|
|
f+1 : 0.000835
|
|
f-1 : 0.001077
|
|
f+2 : 0.000933
|
|
f-2 : 0.001087
|
|
f+3 : 0.002740
|
|
f-3 : 0.002788
|
|
g0 : 0.000036 g : 0.000689
|
|
g+1 : 0.000035
|
|
g-1 : 0.000040
|
|
g+2 : 0.000043
|
|
g-2 : 0.000047
|
|
g+3 : 0.000071
|
|
g-3 : 0.000077
|
|
g+4 : 0.000168
|
|
g-4 : 0.000173
|
|
|
|
6 C s : 3.163389 s : 3.163389
|
|
pz : 0.734635 p : 2.432430
|
|
px : 0.796148
|
|
py : 0.901648
|
|
dz2 : 0.010071 d : 0.152804
|
|
dxz : 0.033633
|
|
dyz : 0.012690
|
|
dx2y2 : 0.061016
|
|
dxy : 0.035395
|
|
f0 : 0.000979 f : 0.009953
|
|
f+1 : 0.000759
|
|
f-1 : 0.000462
|
|
f+2 : 0.000614
|
|
f-2 : 0.001919
|
|
f+3 : 0.003399
|
|
f-3 : 0.001822
|
|
g0 : 0.000043 g : 0.001119
|
|
g+1 : 0.000083
|
|
g-1 : 0.000061
|
|
g+2 : 0.000051
|
|
g-2 : 0.000090
|
|
g+3 : 0.000061
|
|
g-3 : 0.000141
|
|
g+4 : 0.000266
|
|
g-4 : 0.000322
|
|
|
|
7 O s : 3.771338 s : 3.771338
|
|
pz : 1.333686 p : 4.554207
|
|
px : 1.596084
|
|
py : 1.624437
|
|
dz2 : 0.005245 d : 0.044258
|
|
dxz : 0.009804
|
|
dyz : 0.005725
|
|
dx2y2 : 0.009456
|
|
dxy : 0.014029
|
|
f0 : 0.000336 f : 0.004285
|
|
f+1 : 0.000467
|
|
f-1 : 0.000277
|
|
f+2 : 0.000098
|
|
f-2 : 0.000800
|
|
f+3 : 0.000989
|
|
f-3 : 0.001317
|
|
g0 : 0.000028 g : 0.000389
|
|
g+1 : 0.000039
|
|
g-1 : 0.000024
|
|
g+2 : 0.000008
|
|
g-2 : 0.000056
|
|
g+3 : 0.000015
|
|
g-3 : 0.000049
|
|
g+4 : 0.000094
|
|
g-4 : 0.000076
|
|
|
|
8 C s : 3.215345 s : 3.215345
|
|
pz : 0.969615 p : 2.828609
|
|
px : 0.853996
|
|
py : 1.004997
|
|
dz2 : 0.004830 d : 0.080039
|
|
dxz : 0.023137
|
|
dyz : 0.008693
|
|
dx2y2 : 0.028342
|
|
dxy : 0.015036
|
|
f0 : 0.001301 f : 0.008859
|
|
f+1 : 0.000945
|
|
f-1 : 0.000896
|
|
f+2 : 0.000786
|
|
f-2 : 0.001004
|
|
f+3 : 0.001935
|
|
f-3 : 0.001991
|
|
g0 : 0.000028 g : 0.000584
|
|
g+1 : 0.000045
|
|
g-1 : 0.000027
|
|
g+2 : 0.000032
|
|
g-2 : 0.000042
|
|
g+3 : 0.000054
|
|
g-3 : 0.000060
|
|
g+4 : 0.000145
|
|
g-4 : 0.000151
|
|
|
|
9 H s : 0.636409 s : 0.636409
|
|
pz : 0.038311 p : 0.090778
|
|
px : 0.022038
|
|
py : 0.030429
|
|
dz2 : 0.000595 d : 0.009767
|
|
dxz : 0.003793
|
|
dyz : 0.000671
|
|
dx2y2 : 0.001560
|
|
dxy : 0.003148
|
|
f0 : 0.000032 f : 0.000335
|
|
f+1 : 0.000070
|
|
f-1 : 0.000013
|
|
f+2 : 0.000028
|
|
f-2 : 0.000022
|
|
f+3 : 0.000068
|
|
f-3 : 0.000102
|
|
|
|
10 H s : 0.856437 s : 0.856437
|
|
pz : 0.017875 p : 0.047531
|
|
px : 0.018627
|
|
py : 0.011028
|
|
dz2 : 0.000674 d : 0.005197
|
|
dxz : 0.001207
|
|
dyz : 0.000162
|
|
dx2y2 : 0.001499
|
|
dxy : 0.001655
|
|
f0 : 0.000002 f : 0.000083
|
|
f+1 : 0.000030
|
|
f-1 : 0.000002
|
|
f+2 : 0.000001
|
|
f-2 : 0.000000
|
|
f+3 : 0.000024
|
|
f-3 : 0.000024
|
|
|
|
11 H s : 0.844689 s : 0.844689
|
|
pz : 0.017074 p : 0.046913
|
|
px : 0.010895
|
|
py : 0.018943
|
|
dz2 : 0.000671 d : 0.005022
|
|
dxz : 0.000216
|
|
dyz : 0.001234
|
|
dx2y2 : 0.001407
|
|
dxy : 0.001494
|
|
f0 : 0.000009 f : 0.000081
|
|
f+1 : 0.000001
|
|
f-1 : 0.000016
|
|
f+2 : 0.000010
|
|
f-2 : 0.000004
|
|
f+3 : 0.000023
|
|
f-3 : 0.000017
|
|
|
|
12 H s : 0.787729 s : 0.787729
|
|
pz : 0.014875 p : 0.047036
|
|
px : 0.019542
|
|
py : 0.012619
|
|
dz2 : 0.000654 d : 0.005146
|
|
dxz : 0.000781
|
|
dyz : 0.000592
|
|
dx2y2 : 0.001434
|
|
dxy : 0.001684
|
|
f0 : 0.000004 f : 0.000082
|
|
f+1 : 0.000015
|
|
f-1 : 0.000012
|
|
f+2 : -0.000000
|
|
f-2 : 0.000007
|
|
f+3 : 0.000013
|
|
f-3 : 0.000032
|
|
|
|
13 H s : 0.914677 s : 0.914677
|
|
pz : 0.009171 p : 0.034435
|
|
px : 0.010240
|
|
py : 0.015023
|
|
dz2 : 0.000490 d : 0.003953
|
|
dxz : 0.000166
|
|
dyz : 0.001056
|
|
dx2y2 : 0.000829
|
|
dxy : 0.001411
|
|
f0 : 0.000006 f : 0.000061
|
|
f+1 : 0.000000
|
|
f-1 : 0.000011
|
|
f+2 : 0.000010
|
|
f-2 : 0.000001
|
|
f+3 : 0.000004
|
|
f-3 : 0.000027
|
|
|
|
14 H s : 0.825532 s : 0.825532
|
|
pz : 0.016343 p : 0.048116
|
|
px : 0.011571
|
|
py : 0.020202
|
|
dz2 : 0.000702 d : 0.005281
|
|
dxz : 0.000170
|
|
dyz : 0.001302
|
|
dx2y2 : 0.001549
|
|
dxy : 0.001558
|
|
f0 : 0.000010 f : 0.000084
|
|
f+1 : 0.000001
|
|
f-1 : 0.000017
|
|
f+2 : 0.000012
|
|
f-2 : 0.000003
|
|
f+3 : 0.000019
|
|
f-3 : 0.000022
|
|
|
|
|
|
|
|
*******************************
|
|
* LOEWDIN POPULATION ANALYSIS *
|
|
*******************************
|
|
|
|
----------------------
|
|
LOEWDIN ATOMIC CHARGES
|
|
----------------------
|
|
0 O : 0.593375
|
|
1 C : -0.255029
|
|
2 C : 0.099156
|
|
3 C : 0.085522
|
|
4 C : 0.101020
|
|
5 C : -0.108670
|
|
6 C : -0.226867
|
|
7 O : 0.266408
|
|
8 C : 0.115819
|
|
9 H : -0.325921
|
|
10 H : -0.073897
|
|
11 H : -0.069535
|
|
12 H : -0.066210
|
|
13 H : -0.071969
|
|
14 H : -0.063203
|
|
|
|
-------------------------------
|
|
LOEWDIN REDUCED ORBITAL CHARGES
|
|
-------------------------------
|
|
0 O s : 3.010650 s : 3.010650
|
|
pz : 1.502736 p : 4.182041
|
|
px : 1.238435
|
|
py : 1.440871
|
|
dz2 : 0.022284 d : 0.192222
|
|
dxz : 0.022771
|
|
dyz : 0.024034
|
|
dx2y2 : 0.067187
|
|
dxy : 0.055946
|
|
f0 : 0.001799 f : 0.020319
|
|
f+1 : 0.002032
|
|
f-1 : 0.001246
|
|
f+2 : 0.000808
|
|
f-2 : 0.003059
|
|
f+3 : 0.004578
|
|
f-3 : 0.006797
|
|
g0 : 0.000122 g : 0.001393
|
|
g+1 : 0.000144
|
|
g-1 : 0.000090
|
|
g+2 : 0.000121
|
|
g-2 : 0.000201
|
|
g+3 : 0.000130
|
|
g-3 : 0.000153
|
|
g+4 : 0.000054
|
|
g-4 : 0.000379
|
|
|
|
1 C s : 2.545334 s : 2.545334
|
|
pz : 0.796015 p : 2.667723
|
|
px : 0.928871
|
|
py : 0.942837
|
|
dz2 : 0.083703 d : 0.907100
|
|
dxz : 0.140926
|
|
dyz : 0.141001
|
|
dx2y2 : 0.264057
|
|
dxy : 0.277414
|
|
f0 : 0.007967 f : 0.127002
|
|
f+1 : 0.009545
|
|
f-1 : 0.008938
|
|
f+2 : 0.010389
|
|
f-2 : 0.023396
|
|
f+3 : 0.036851
|
|
f-3 : 0.029917
|
|
g0 : 0.000638 g : 0.007870
|
|
g+1 : 0.000906
|
|
g-1 : 0.000749
|
|
g+2 : 0.000571
|
|
g-2 : 0.001048
|
|
g+3 : 0.000617
|
|
g-3 : 0.000495
|
|
g+4 : 0.001475
|
|
g-4 : 0.001371
|
|
|
|
2 C s : 2.552867 s : 2.552867
|
|
pz : 0.812033 p : 2.766727
|
|
px : 0.977727
|
|
py : 0.976967
|
|
dz2 : 0.053835 d : 0.523200
|
|
dxz : 0.034448
|
|
dyz : 0.093136
|
|
dx2y2 : 0.193714
|
|
dxy : 0.148066
|
|
f0 : 0.002993 f : 0.055159
|
|
f+1 : 0.004794
|
|
f-1 : 0.004867
|
|
f+2 : 0.005330
|
|
f-2 : 0.008134
|
|
f+3 : 0.014732
|
|
f-3 : 0.014308
|
|
g0 : 0.000258 g : 0.002890
|
|
g+1 : 0.000231
|
|
g-1 : 0.000292
|
|
g+2 : 0.000384
|
|
g-2 : 0.000316
|
|
g+3 : 0.000175
|
|
g-3 : 0.000222
|
|
g+4 : 0.000410
|
|
g-4 : 0.000604
|
|
|
|
3 C s : 2.554397 s : 2.554397
|
|
pz : 0.780317 p : 2.751243
|
|
px : 1.004138
|
|
py : 0.966788
|
|
dz2 : 0.042907 d : 0.549607
|
|
dxz : 0.106036
|
|
dyz : 0.038670
|
|
dx2y2 : 0.191494
|
|
dxy : 0.170500
|
|
f0 : 0.003499 f : 0.056317
|
|
f+1 : 0.005192
|
|
f-1 : 0.003287
|
|
f+2 : 0.005393
|
|
f-2 : 0.008182
|
|
f+3 : 0.015603
|
|
f-3 : 0.015162
|
|
g0 : 0.000169 g : 0.002913
|
|
g+1 : 0.000436
|
|
g-1 : 0.000239
|
|
g+2 : 0.000297
|
|
g-2 : 0.000381
|
|
g+3 : 0.000171
|
|
g-3 : 0.000163
|
|
g+4 : 0.000434
|
|
g-4 : 0.000623
|
|
|
|
4 C s : 2.548767 s : 2.548767
|
|
pz : 0.778727 p : 2.753541
|
|
px : 1.001121
|
|
py : 0.973693
|
|
dz2 : 0.048884 d : 0.536927
|
|
dxz : 0.068638
|
|
dyz : 0.062447
|
|
dx2y2 : 0.149716
|
|
dxy : 0.207243
|
|
f0 : 0.003272 f : 0.056829
|
|
f+1 : 0.004460
|
|
f-1 : 0.004660
|
|
f+2 : 0.009230
|
|
f-2 : 0.004008
|
|
f+3 : 0.015539
|
|
f-3 : 0.015661
|
|
g0 : 0.000207 g : 0.002917
|
|
g+1 : 0.000362
|
|
g-1 : 0.000221
|
|
g+2 : 0.000361
|
|
g-2 : 0.000331
|
|
g+3 : 0.000192
|
|
g-3 : 0.000174
|
|
g+4 : 0.000697
|
|
g-4 : 0.000372
|
|
|
|
5 C s : 2.557172 s : 2.557172
|
|
pz : 0.804418 p : 2.793068
|
|
px : 0.987663
|
|
py : 1.000986
|
|
dz2 : 0.068719 d : 0.684487
|
|
dxz : 0.075023
|
|
dyz : 0.109413
|
|
dx2y2 : 0.219749
|
|
dxy : 0.211583
|
|
f0 : 0.004626 f : 0.070567
|
|
f+1 : 0.005455
|
|
f-1 : 0.004874
|
|
f+2 : 0.007310
|
|
f-2 : 0.009240
|
|
f+3 : 0.019761
|
|
f-3 : 0.019301
|
|
g0 : 0.000272 g : 0.003377
|
|
g+1 : 0.000298
|
|
g-1 : 0.000307
|
|
g+2 : 0.000352
|
|
g-2 : 0.000324
|
|
g+3 : 0.000260
|
|
g-3 : 0.000252
|
|
g+4 : 0.000637
|
|
g-4 : 0.000673
|
|
|
|
6 C s : 2.592333 s : 2.592333
|
|
pz : 0.664792 p : 2.623106
|
|
px : 0.996177
|
|
py : 0.962137
|
|
dz2 : 0.066923 d : 0.876790
|
|
dxz : 0.138221
|
|
dyz : 0.056731
|
|
dx2y2 : 0.379354
|
|
dxy : 0.235561
|
|
f0 : 0.007430 f : 0.123574
|
|
f+1 : 0.011075
|
|
f-1 : 0.006312
|
|
f+2 : 0.005580
|
|
f-2 : 0.020028
|
|
f+3 : 0.041755
|
|
f-3 : 0.031394
|
|
g0 : 0.000633 g : 0.011063
|
|
g+1 : 0.001224
|
|
g-1 : 0.000774
|
|
g+2 : 0.000874
|
|
g-2 : 0.001274
|
|
g+3 : 0.000500
|
|
g-3 : 0.000917
|
|
g+4 : 0.002058
|
|
g-4 : 0.002810
|
|
|
|
7 O s : 3.253426 s : 3.253426
|
|
pz : 1.227837 p : 4.305415
|
|
px : 1.542433
|
|
py : 1.535145
|
|
dz2 : 0.015355 d : 0.154219
|
|
dxz : 0.017810
|
|
dyz : 0.012566
|
|
dx2y2 : 0.062117
|
|
dxy : 0.046371
|
|
f0 : 0.001266 f : 0.018682
|
|
f+1 : 0.001820
|
|
f-1 : 0.001114
|
|
f+2 : 0.000495
|
|
f-2 : 0.002359
|
|
f+3 : 0.006363
|
|
f-3 : 0.005267
|
|
g0 : 0.000096 g : 0.001848
|
|
g+1 : 0.000128
|
|
g-1 : 0.000087
|
|
g+2 : 0.000077
|
|
g-2 : 0.000194
|
|
g+3 : 0.000088
|
|
g-3 : 0.000160
|
|
g+4 : 0.000419
|
|
g-4 : 0.000600
|
|
|
|
8 C s : 2.546345 s : 2.546345
|
|
pz : 0.792680 p : 2.757238
|
|
px : 0.991492
|
|
py : 0.973066
|
|
dz2 : 0.045732 d : 0.521020
|
|
dxz : 0.097038
|
|
dyz : 0.037990
|
|
dx2y2 : 0.184543
|
|
dxy : 0.155716
|
|
f0 : 0.003803 f : 0.056607
|
|
f+1 : 0.005508
|
|
f-1 : 0.003351
|
|
f+2 : 0.005586
|
|
f-2 : 0.007828
|
|
f+3 : 0.014897
|
|
f-3 : 0.015634
|
|
g0 : 0.000175 g : 0.002971
|
|
g+1 : 0.000411
|
|
g-1 : 0.000239
|
|
g+2 : 0.000319
|
|
g-2 : 0.000352
|
|
g+3 : 0.000192
|
|
g-3 : 0.000180
|
|
g+4 : 0.000453
|
|
g-4 : 0.000649
|
|
|
|
9 H s : 0.648720 s : 0.648720
|
|
pz : 0.134293 p : 0.478315
|
|
px : 0.196037
|
|
py : 0.147986
|
|
dz2 : 0.017121 d : 0.188160
|
|
dxz : 0.055162
|
|
dyz : 0.010398
|
|
dx2y2 : 0.044992
|
|
dxy : 0.060487
|
|
f0 : 0.001414 f : 0.010725
|
|
f+1 : 0.001228
|
|
f-1 : 0.000395
|
|
f+2 : 0.001274
|
|
f-2 : 0.001273
|
|
f+3 : 0.002717
|
|
f-3 : 0.002425
|
|
|
|
10 H s : 0.774286 s : 0.774286
|
|
pz : 0.066680 p : 0.234156
|
|
px : 0.112874
|
|
py : 0.054603
|
|
dz2 : 0.005688 d : 0.063757
|
|
dxz : 0.018494
|
|
dyz : 0.001499
|
|
dx2y2 : 0.017689
|
|
dxy : 0.020387
|
|
f0 : 0.000202 f : 0.001698
|
|
f+1 : 0.000195
|
|
f-1 : 0.000045
|
|
f+2 : 0.000267
|
|
f-2 : 0.000096
|
|
f+3 : 0.000448
|
|
f-3 : 0.000445
|
|
|
|
11 H s : 0.775572 s : 0.775572
|
|
pz : 0.065201 p : 0.229644
|
|
px : 0.054573
|
|
py : 0.109870
|
|
dz2 : 0.006713 d : 0.062636
|
|
dxz : 0.002533
|
|
dyz : 0.016788
|
|
dx2y2 : 0.017198
|
|
dxy : 0.019403
|
|
f0 : 0.000150 f : 0.001684
|
|
f+1 : 0.000041
|
|
f-1 : 0.000259
|
|
f+2 : 0.000250
|
|
f-2 : 0.000148
|
|
f+3 : 0.000411
|
|
f-3 : 0.000425
|
|
|
|
12 H s : 0.764829 s : 0.764829
|
|
pz : 0.062458 p : 0.236286
|
|
px : 0.093415
|
|
py : 0.080413
|
|
dz2 : 0.006072 d : 0.063388
|
|
dxz : 0.010824
|
|
dyz : 0.008645
|
|
dx2y2 : 0.020794
|
|
dxy : 0.017052
|
|
f0 : 0.000176 f : 0.001707
|
|
f+1 : 0.000147
|
|
f-1 : 0.000124
|
|
f+2 : 0.000043
|
|
f-2 : 0.000331
|
|
f+3 : 0.000466
|
|
f-3 : 0.000421
|
|
|
|
13 H s : 0.804610 s : 0.804610
|
|
pz : 0.042792 p : 0.211100
|
|
px : 0.042673
|
|
py : 0.125635
|
|
dz2 : 0.006120 d : 0.054846
|
|
dxz : 0.001316
|
|
dyz : 0.013854
|
|
dx2y2 : 0.015965
|
|
dxy : 0.017590
|
|
f0 : 0.000113 f : 0.001414
|
|
f+1 : 0.000019
|
|
f-1 : 0.000217
|
|
f+2 : 0.000242
|
|
f-2 : 0.000075
|
|
f+3 : 0.000394
|
|
f-3 : 0.000354
|
|
|
|
14 H s : 0.765856 s : 0.765856
|
|
pz : 0.066676 p : 0.231934
|
|
px : 0.054132
|
|
py : 0.111126
|
|
dz2 : 0.006907 d : 0.063703
|
|
dxz : 0.002266
|
|
dyz : 0.017796
|
|
dx2y2 : 0.017238
|
|
dxy : 0.019496
|
|
f0 : 0.000154 f : 0.001710
|
|
f+1 : 0.000038
|
|
f-1 : 0.000273
|
|
f+2 : 0.000271
|
|
f-2 : 0.000141
|
|
f+3 : 0.000415
|
|
f-3 : 0.000417
|
|
|
|
|
|
|
|
*****************************
|
|
* 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 O 8.3263 8.0000 -0.3263 2.1347 2.1347 -0.0000
|
|
1 C 5.7713 6.0000 0.2287 3.8519 3.8519 0.0000
|
|
2 C 6.1581 6.0000 -0.1581 3.8988 3.8988 -0.0000
|
|
3 C 6.1392 6.0000 -0.1392 3.9559 3.9559 -0.0000
|
|
4 C 6.1226 6.0000 -0.1226 3.8304 3.8304 -0.0000
|
|
5 C 5.9995 6.0000 0.0005 3.6492 3.6492 0.0000
|
|
6 C 5.7597 6.0000 0.2403 3.9894 3.9894 0.0000
|
|
7 O 8.3745 8.0000 -0.3745 2.1251 2.1251 -0.0000
|
|
8 C 6.1334 6.0000 -0.1334 3.8156 3.8156 0.0000
|
|
9 H 0.7373 1.0000 0.2627 1.0183 1.0183 -0.0000
|
|
10 H 0.9092 1.0000 0.0908 1.0324 1.0324 -0.0000
|
|
11 H 0.8967 1.0000 0.1033 1.0248 1.0248 -0.0000
|
|
12 H 0.8400 1.0000 0.1600 0.9985 0.9985 -0.0000
|
|
13 H 0.9531 1.0000 0.0469 1.0030 1.0030 -0.0000
|
|
14 H 0.8790 1.0000 0.1210 1.0362 1.0362 0.0000
|
|
|
|
Mayer bond orders larger than 0.100000
|
|
B( 0-O , 1-C ) : 1.0753 B( 0-O , 9-H ) : 0.9659 B( 1-C , 2-C ) : 1.3575
|
|
B( 1-C , 8-C ) : 1.3271 B( 2-C , 3-C ) : 1.3647 B( 2-C , 10-H ) : 1.0231
|
|
B( 3-C , 4-C ) : 1.4099 B( 3-C , 11-H ) : 1.0153 B( 4-C , 5-C ) : 1.2796
|
|
B( 4-C , 12-H ) : 1.0033 B( 5-C , 6-C ) : 0.9825 B( 5-C , 8-C ) : 1.3194
|
|
B( 6-C , 7-O ) : 1.9916 B( 6-C , 13-H ) : 0.9819 B( 8-C , 14-H ) : 1.0238
|
|
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 38 sec
|
|
|
|
Total time .... 38.626 sec
|
|
Sum of individual times .... 37.052 sec ( 95.9%)
|
|
|
|
SCF preparation .... 0.490 sec ( 1.3%)
|
|
Fock matrix formation .... 32.797 sec ( 84.9%)
|
|
Startup .... 0.069 sec ( 0.2% of F)
|
|
Split-RI-J .... 21.782 sec ( 66.4% of F)
|
|
XC integration .... 12.149 sec ( 37.0% of F)
|
|
XC Preparation .... 0.000 sec ( 0.0% of XC)
|
|
Basis function eval. .... 0.895 sec ( 7.4% of XC)
|
|
Density eval. .... 3.525 sec ( 29.0% of XC)
|
|
XC-Functional eval. .... 0.094 sec ( 0.8% of XC)
|
|
XC-Potential eval. .... 4.830 sec ( 39.8% of XC)
|
|
Diagonalization .... 0.000 sec ( 0.0%)
|
|
Density matrix formation .... 0.315 sec ( 0.8%)
|
|
Total Energy calculation .... 0.126 sec ( 0.3%)
|
|
Population analysis .... 0.122 sec ( 0.3%)
|
|
Orbital Transformation .... 0.379 sec ( 1.0%)
|
|
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
|
|
DIIS solution .... 1.391 sec ( 3.6%)
|
|
SOSCF solution .... 1.432 sec ( 3.7%)
|
|
Finished LeanSCF after 38.7 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 83.2 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA PROPERTY INTEGRAL CALCULATIONS
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_nmr.gbw
|
|
Number of atoms ... 15
|
|
Number of basis functions ... 846
|
|
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 ( 15 nuclei)
|
|
|
|
Tau option for meta-GGA DFT with GIAOs ... Dobson
|
|
Choice of electric origin ... Center of mass
|
|
Position of electric origin ... ( 0.4400, -0.1607, 0.0439)
|
|
Choice of magnetic origin ... GIAO
|
|
Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000)
|
|
|
|
Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec)
|
|
|
|
Calculating integrals ... GIAO Right Hand Sides
|
|
-> RI used in SCF. Same chosen for GIAO calculation.
|
|
One-electron GIAO integrals (SHARK) ... done ( 0.1 sec)
|
|
Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 9.0 sec)
|
|
DFT XC-terms ... done ( 14.4 sec)
|
|
Extracting occupied and virtual blocks ...
|
|
Operator 0 NO= 32 NV= 814
|
|
Transforming and RHS contribution ... done
|
|
Adding eps_i * S(B)_ai terms ... done
|
|
Projecting overlap derivatives ... done ( 0.1 sec)
|
|
Recalculating density on grid ... done ( 0.4 sec)
|
|
Calculating the xc-kernel ... done ( 0.0 sec)
|
|
Building VXC[dS/dB_ij] ... done ( 2.8 sec)
|
|
Transforming to MO basis ... done
|
|
Summing VXC[dS/dB_ij] into RHS contribs.... done
|
|
GIAO Right hand sides done ( 27.2 sec)
|
|
|
|
|
|
Property integrals calculated in 27.3 sec
|
|
|
|
Maximum memory used throughout the entire PROPINT-calculation: 174.6 MB
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -421.050174717322
|
|
------------------------- --------------------
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
ORCA SCF RESPONSE CALCULATION
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_nmr.gbw
|
|
Number of atoms ... 15
|
|
Number of basis functions ... 846
|
|
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 ... 0.439999 -0.160660 0.043947
|
|
Choice of magnetic origin ... GIAO
|
|
Position of magnetic origin ... 0.000000 0.000000 0.000000
|
|
Nuclear geometric perturbations ... NO ( 45 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 ... 846
|
|
Dimension of the CPSCF-problem ... 26048
|
|
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 = 1.0881e-01 ( 0.8 sec 0/ 3 done)
|
|
ITERATION 1: ||err||_max = 1.5929e-03 ( 0.8 sec 0/ 3 done)
|
|
ITERATION 2: ||err||_max = 2.3923e-05 ( 0.8 sec 3/ 3 done)
|
|
|
|
CP-SCF equations solved in 2.5 sec
|
|
Response densities calculated in 0.1 sec
|
|
|
|
Maximum memory used throughout the entire SCFRESP-calculation: 104.6 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA PROPERTY CALCULATIONS
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_nmr.gbw
|
|
Number of atoms ... 15
|
|
Number of basis functions ... 846
|
|
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 ... 0.439999 -0.160660 0.043947
|
|
|
|
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 ( 15 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
|
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-------------
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DIPOLE MOMENT
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-------------
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Method : SCF
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Type of density : Electron Density
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Multiplicity : 1
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Irrep : 0
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Energy : -421.0501747173223066 Eh
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Basis : AO
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X Y Z
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Electronic contribution: 1.599027578 -0.894837820 0.234918941
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Nuclear contribution : -3.297684033 0.859772904 -0.245787068
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-----------------------------------------
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Total Dipole Moment : -1.698656455 -0.035064916 -0.010868127
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-----------------------------------------
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Magnitude (a.u.) : 1.699053094
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Magnitude (Debye) : 4.318649756
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--------------------
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Rotational spectrum
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--------------------
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Rotational constants in cm-1: 0.121093 0.037416 0.028584
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Rotational constants in MHz : 3630.274157 1121.716676 856.933279
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Dipole components along the rotational axes:
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x,y,z [a.u.] : -1.675805 0.280107 0.000561
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x,y,z [Debye]: -4.259557 0.711976 0.001426
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Dipole moment calculation done in 0.0 sec
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GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 1.0 sec)
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-------------------
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CHEMICAL SHIELDINGS (ppm)
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-------------------
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Method : SCF
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Type of density : Electron Density
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Type of derivative : Magnetic Field (with GIAOs) (Direction=X)
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Multiplicity : 1
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Irrep : 0
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Basis : AO
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--------------
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Nucleus 0O :
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--------------
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Diamagnetic contribution to the shielding tensor (ppm) :
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407.555 10.999 -2.277
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0.884 388.788 -3.698
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0.188 -3.580 374.339
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Paramagnetic contribution to the shielding tensor (ppm):
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-224.541 35.353 -9.218
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38.019 -199.138 8.559
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-9.852 8.640 -167.713
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Total shielding tensor (ppm):
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183.013 46.352 -11.495
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38.903 189.649 4.861
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-9.664 5.061 206.626
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Diagonalized sT*s matrix:
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sDSO 393.329 373.470 403.882 iso= 390.227
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sPSO -251.657 -165.513 -174.223 iso= -197.131
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--------------- --------------- ---------------
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Total 141.672 207.958 229.659 iso= 193.096
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Orientation:
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X -0.7351165 -0.0126710 -0.6778224
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Y 0.6568808 0.2339582 -0.7167783
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Z -0.1676644 0.9721641 0.1636632
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--------------
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Nucleus 1C :
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--------------
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Diamagnetic contribution to the shielding tensor (ppm) :
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260.190 4.397 -0.783
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2.921 260.652 -5.777
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-0.388 -5.748 238.087
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Paramagnetic contribution to the shielding tensor (ppm):
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-294.445 -36.271 6.831
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-42.367 -282.171 37.033
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8.298 37.120 -136.297
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Total shielding tensor (ppm):
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-34.255 -31.874 6.047
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-39.445 -21.518 31.256
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7.910 31.372 101.790
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Diagonalized sT*s matrix:
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sDSO 257.671 264.562 236.697 iso= 252.977
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sPSO -253.189 -332.329 -127.394 iso= -237.637
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--------------- --------------- ---------------
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Total 4.481 -67.767 109.304 iso= 15.339
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Orientation:
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X -0.6349079 0.7725100 -0.0109612
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Y 0.7490914 0.6190092 0.2359867
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Z -0.1890872 -0.1416188 0.9716945
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--------------
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Nucleus 2C :
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--------------
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Diamagnetic contribution to the shielding tensor (ppm) :
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261.747 3.908 -0.664
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4.065 266.151 -6.748
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-0.640 -6.775 239.754
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Paramagnetic contribution to the shielding tensor (ppm):
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-285.322 17.047 -6.398
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10.202 -211.459 28.705
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-4.841 28.832 -100.531
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Total shielding tensor (ppm):
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-23.575 20.956 -7.062
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14.266 54.692 21.957
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-5.481 22.057 139.223
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Diagonalized sT*s matrix:
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sDSO 260.976 268.557 238.119 iso= 255.884
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sPSO -287.654 -216.171 -93.487 iso= -199.104
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--------------- --------------- ---------------
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Total -26.678 52.386 144.632 iso= 56.780
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Orientation:
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X 0.9944027 0.1050015 -0.0117462
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Y -0.0993001 0.9667645 0.2355967
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Z 0.0360939 -0.2331116 0.9717799
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--------------
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Nucleus 3C :
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--------------
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Diamagnetic contribution to the shielding tensor (ppm) :
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269.261 3.227 -0.421
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3.169 259.141 -4.977
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-0.413 -4.944 239.636
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Paramagnetic contribution to the shielding tensor (ppm):
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-241.079 15.558 -5.709
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16.648 -301.503 55.139
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-5.950 55.065 -88.157
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Total shielding tensor (ppm):
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28.182 18.785 -6.130
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19.818 -42.362 50.162
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-6.363 50.121 151.479
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Diagonalized sT*s matrix:
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sDSO 270.252 259.343 238.443 iso= 256.013
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sPSO -237.442 -318.552 -74.745 iso= -210.246
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--------------- --------------- ---------------
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Total 32.810 -59.209 163.699 iso= 45.767
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Orientation:
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X 0.9694697 -0.2449550 -0.0112057
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Y 0.2406488 0.9416638 0.2352817
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Z -0.0470814 -0.2307951 0.9718626
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--------------
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Nucleus 4C :
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--------------
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Diamagnetic contribution to the shielding tensor (ppm) :
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267.789 -6.688 1.886
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-3.783 261.134 -4.021
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1.197 -4.039 245.726
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Paramagnetic contribution to the shielding tensor (ppm):
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-264.121 -34.509 6.046
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-28.948 -263.525 47.427
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4.671 47.350 -77.813
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Total shielding tensor (ppm):
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3.667 -41.197 7.932
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-32.731 -2.391 43.406
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5.868 43.311 167.913
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Diagonalized sT*s matrix:
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sDSO 270.358 259.559 244.733 iso= 258.216
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sPSO -247.099 -291.965 -66.394 iso= -201.820
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--------------- --------------- ---------------
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Total 23.259 -32.407 178.338 iso= 56.397
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Orientation:
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X 0.9561288 0.2927217 -0.0114772
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Y -0.2819224 0.9300879 0.2354916
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Z 0.0796083 -0.2219246 0.9718086
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--------------
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Nucleus 5C :
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--------------
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Diamagnetic contribution to the shielding tensor (ppm) :
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263.752 0.377 0.215
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0.977 259.676 -5.381
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0.109 -5.373 238.745
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Paramagnetic contribution to the shielding tensor (ppm):
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-310.458 7.473 -4.466
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8.703 -249.145 40.189
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-4.857 40.184 -93.620
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Total shielding tensor (ppm):
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-46.705 7.850 -4.252
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9.680 10.531 34.807
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-4.748 34.811 145.125
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Diagonalized sT*s matrix:
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sDSO 261.254 263.479 237.441 iso= 254.058
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sPSO -257.403 -312.000 -83.820 iso= -217.741
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--------------- --------------- ---------------
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Total 3.851 -48.522 153.621 iso= 36.317
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Orientation:
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X 0.1651036 0.9862061 -0.0117607
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Y 0.9589212 -0.1577240 0.2357822
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Z -0.2306749 0.0502061 0.9717347
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--------------
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Nucleus 6C :
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--------------
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Diamagnetic contribution to the shielding tensor (ppm) :
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265.525 4.719 -0.534
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4.009 249.571 -8.634
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-0.371 -8.626 215.802
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Paramagnetic contribution to the shielding tensor (ppm):
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-303.916 29.199 -8.961
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34.326 -319.066 42.885
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-10.398 42.784 -154.192
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Total shielding tensor (ppm):
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-38.391 33.919 -9.495
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38.335 -69.495 34.251
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-10.769 34.158 61.611
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Diagonalized sT*s matrix:
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sDSO 265.502 213.718 251.677 iso= 243.633
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sPSO -281.304 -143.706 -352.164 iso= -259.058
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--------------- --------------- ---------------
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Total -15.801 70.013 -100.487 iso= -15.425
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Orientation:
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X 0.8456231 -0.0133488 0.5336135
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Y 0.5215798 0.2331810 -0.8207199
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Z -0.1134729 0.9723417 0.2041457
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--------------
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Nucleus 7O :
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--------------
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Diamagnetic contribution to the shielding tensor (ppm) :
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413.795 8.278 -1.637
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13.480 405.040 -5.319
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-2.857 -5.398 383.704
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Paramagnetic contribution to the shielding tensor (ppm):
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-1138.149 -270.203 52.259
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-204.163 -910.288 213.057
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35.745 212.158 -71.671
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Total shielding tensor (ppm):
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-724.354 -261.925 50.622
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-190.683 -505.248 207.738
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32.889 206.760 312.033
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Diagonalized sT*s matrix:
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sDSO 382.430 398.342 421.767 iso= 400.846
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sPSO -20.711 -793.430 -1305.967 iso= -706.702
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--------------- --------------- ---------------
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Total 361.719 -395.088 -884.200 iso= -305.856
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Orientation:
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X -0.0098715 -0.5949257 -0.8037201
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Y 0.2337015 0.7801270 -0.5803322
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Z 0.9722583 -0.1935593 0.1313340
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--------------
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Nucleus 8C :
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--------------
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Diamagnetic contribution to the shielding tensor (ppm) :
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270.523 4.299 -0.679
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1.471 256.269 -4.001
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0.028 -3.929 240.666
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Paramagnetic contribution to the shielding tensor (ppm):
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-246.792 14.601 -5.479
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3.007 -262.857 44.014
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-2.700 44.102 -92.441
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Total shielding tensor (ppm):
|
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23.731 18.901 -6.158
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4.478 -6.587 40.013
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-2.672 40.174 148.225
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Diagonalized sT*s matrix:
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sDSO 261.629 266.117 239.712 iso= 255.819
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sPSO -268.418 -251.970 -81.703 iso= -200.697
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--------------- --------------- ---------------
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Total -6.789 14.148 158.009 iso= 55.123
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Orientation:
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X 0.7394725 0.6730893 -0.0114539
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Y -0.6521417 0.7204726 0.2358612
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Z 0.1670078 -0.1669433 0.9717193
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--------------
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Nucleus 9H :
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--------------
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Diamagnetic contribution to the shielding tensor (ppm) :
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43.861 -2.559 0.928
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-3.430 26.336 -2.562
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1.146 -2.548 16.533
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Paramagnetic contribution to the shielding tensor (ppm):
|
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-9.177 -0.036 -0.128
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2.740 -0.513 0.961
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-0.818 0.914 3.108
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|
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Total shielding tensor (ppm):
|
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34.684 -2.596 0.800
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-0.690 25.823 -1.600
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0.328 -1.634 19.641
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Diagonalized sT*s matrix:
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sDSO 15.904 26.410 44.416 iso= 28.910
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sPSO 3.338 -0.527 -9.393 iso= -2.194
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--------------- --------------- ---------------
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Total 19.242 25.883 35.024 iso= 26.716
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Orientation:
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X -0.0104385 0.2085358 -0.9779590
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Y 0.2360443 0.9508868 0.2002435
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Z 0.9716862 -0.2287514 -0.0591495
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--------------
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Nucleus 10H :
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--------------
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Diamagnetic contribution to the shielding tensor (ppm) :
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41.732 -3.028 0.925
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-3.390 29.143 -0.868
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1.025 -0.870 25.966
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|
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Paramagnetic contribution to the shielding tensor (ppm):
|
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-17.725 4.387 -1.224
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3.941 -1.614 -0.550
|
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-1.134 -0.538 -3.966
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Total shielding tensor (ppm):
|
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24.008 1.359 -0.300
|
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0.551 27.529 -1.417
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-0.108 -1.408 21.999
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Diagonalized sT*s matrix:
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|
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sDSO 25.742 42.576 28.523 iso= 32.280
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sPSO -4.083 -18.801 -0.422 iso= -7.768
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--------------- --------------- ---------------
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Total 21.659 23.775 28.101 iso= 24.512
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Orientation:
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X -0.0114273 -0.9744868 -0.2241537
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Y 0.2357212 0.2152253 -0.9476885
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Z 0.9717535 -0.0636673 0.2272478
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--------------
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Nucleus 11H :
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--------------
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Diamagnetic contribution to the shielding tensor (ppm) :
|
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28.371 -3.939 1.025
|
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-4.016 40.764 -4.498
|
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1.034 -4.492 23.494
|
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|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
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-1.641 4.710 -1.142
|
|
5.124 -16.619 3.644
|
|
-1.236 3.641 -2.698
|
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|
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Total shielding tensor (ppm):
|
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26.730 0.771 -0.117
|
|
1.108 24.145 -0.853
|
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-0.201 -0.851 20.796
|
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|
|
|
|
Diagonalized sT*s matrix:
|
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|
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sDSO 22.394 42.959 27.276 iso= 30.876
|
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sPSO -1.803 -18.943 -0.212 iso= -6.986
|
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--------------- --------------- ---------------
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Total 20.591 24.017 27.064 iso= 23.890
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|
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Orientation:
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X -0.0109432 -0.3273150 -0.9448519
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Y 0.2358417 0.9174059 -0.3205387
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Z 0.9717299 -0.2263431 0.0671552
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--------------
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Nucleus 12H :
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--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
35.776 5.393 -1.214
|
|
6.593 33.677 -1.355
|
|
-1.495 -1.366 28.087
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-9.902 -6.849 1.634
|
|
-7.950 -9.620 0.349
|
|
1.891 0.363 -7.868
|
|
|
|
Total shielding tensor (ppm):
|
|
25.874 -1.457 0.420
|
|
-1.357 24.057 -1.006
|
|
0.396 -1.003 20.218
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 27.773 39.882 29.884 iso= 32.513
|
|
sPSO -7.802 -16.454 -3.134 iso= -9.130
|
|
--------------- --------------- ---------------
|
|
Total 19.971 23.429 26.751 iso= 23.383
|
|
|
|
Orientation:
|
|
X -0.0111828 0.5143226 -0.8575239
|
|
Y 0.2351479 0.8348803 0.4976750
|
|
Z 0.9718953 -0.1960795 -0.1302782
|
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|
|
--------------
|
|
Nucleus 13H :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
27.580 -3.096 0.919
|
|
-2.895 37.246 -5.905
|
|
0.867 -5.914 14.440
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-4.402 4.280 -1.153
|
|
0.918 -16.021 5.236
|
|
-0.367 5.285 4.306
|
|
|
|
Total shielding tensor (ppm):
|
|
23.178 1.184 -0.233
|
|
-1.977 21.225 -0.669
|
|
0.500 -0.630 18.746
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 12.998 37.220 29.049 iso= 26.422
|
|
sPSO 5.588 -15.924 -5.781 iso= -5.372
|
|
--------------- --------------- ---------------
|
|
Total 18.586 21.295 23.268 iso= 21.050
|
|
|
|
Orientation:
|
|
X -0.0082668 0.1801493 -0.9836045
|
|
Y 0.2376576 0.9558079 0.1730609
|
|
Z 0.9713138 -0.2323304 -0.0507153
|
|
|
|
--------------
|
|
Nucleus 14H :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
29.701 -2.403 0.638
|
|
-3.374 39.324 -3.467
|
|
0.864 -3.453 26.055
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-2.627 3.139 -0.756
|
|
3.836 -16.158 3.094
|
|
-0.911 3.087 -4.345
|
|
|
|
Total shielding tensor (ppm):
|
|
27.074 0.736 -0.118
|
|
0.461 23.166 -0.373
|
|
-0.047 -0.367 21.710
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 25.206 40.834 29.040 iso= 31.693
|
|
sPSO -3.586 -17.671 -1.873 iso= -7.710
|
|
--------------- --------------- ---------------
|
|
Total 21.621 23.163 27.167 iso= 23.983
|
|
|
|
Orientation:
|
|
X -0.0112426 -0.1546466 -0.9879059
|
|
Y 0.2368690 0.9594369 -0.1528857
|
|
Z 0.9714766 -0.2357231 0.0258445
|
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|
|
|
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|
|
--------------------------------
|
|
CHEMICAL SHIELDING SUMMARY (ppm)
|
|
--------------------------------
|
|
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Nucleus Element Isotropic Anisotropy
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------- ------- ------------ ------------
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0 O 193.096 54.845
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1 C 15.339 140.947
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2 C 56.780 131.777
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3 C 45.767 176.898
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4 C 56.397 182.913
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5 C 36.317 175.956
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6 C -15.425 -127.592
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7 O -305.856 -867.516
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8 C 55.123 154.330
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9 H 26.716 12.461
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10 H 24.512 5.384
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11 H 23.890 4.760
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12 H 23.383 5.051
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13 H 21.050 3.327
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14 H 23.983 4.775
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NMR shielding tensor and spin rotation calculation done in 1.1 sec
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Maximum memory used throughout the entire PROP-calculation: 78.4 MB
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--------------------------------
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SUGGESTED CITATIONS FOR THIS RUN
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--------------------------------
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Below you find a list of papers that are relevant to this ORCA run
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We neither can nor want to force you to cite these papers, but we appreciate if you do
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You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
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The only thing we kindly ask in return is that you cite our papers,
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We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.
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Please note that relegating all ORCA citations to the supporting information does *not* help us.
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SI sections are not indexed - citations you put there will not count into any citation statistics
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But we need these citations in order to attract the funding resources that allow us to do what we are doing
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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
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In addition to the list printed below, the program has created the file orca_nmr.bibtex that contains the list in bibtex format
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You can import this file easily into all common literature databanks and citation aid programs
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List of essential papers. We consider these as the minimum necessary citations
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1. Neese, F.
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Software update: the ORCA program system, version 6.0
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WIRES Comput. Molec. Sci. 2025 15(1), e70019
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doi.org/10.1002/wcms.7019
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List of papers to cite with high priority. The work reported in these papers was absolutely
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necessary for this run to complete.
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Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers
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Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything.
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Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited
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1. Neese, F.
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An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
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J. Comp. Chem. 2003 24(14), 1740-1747
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doi.org/10.1002/jcc.10318
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2. Stoychev, G.L.; Auer, A.A.; Neese, F.
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Automatic Generation of Auxiliary Basis Sets
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J. Theo. Comp. Chem. 2017 13 , 554-562
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doi.org/10.1021/acs.jctc.6b01041
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3. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F.
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Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals
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J. Chem. Theory Comput. 2018 14(2), 619-637
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doi.org/10.1021/acs.jctc.7b01006
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4. Neese, F.
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The SHARK Integral Generation and Digestion System
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J. Comp. Chem. 2022 44(3), 381
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doi.org/10.1002/jcc.26942
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List of suggested additional citations. These are papers that are important in the 'surrounding' of
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of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation.
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1. Neese, F.
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The ORCA program system
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WIRES Comput. Molec. Sci. 2012 2(1), 73-78
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doi.org/10.1002/wcms.81
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2. Neese, F.
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Software update: the ORCA program system, version 4.0
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WIRES Comput. Molec. Sci. 2018 8(1), 1-6
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doi.org/10.1002/wcms.1327
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3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C.
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The ORCA quantum chemistry program package
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J. Chem. Phys. 2020 152(22), 224108
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doi.org/10.1063/5.0004608
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4. Neese, F.
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Software update: The ORCA program system—Version 5.0
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WIRES Comput. Molec. Sci. 2022 12(1), e1606
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doi.org/10.1002/wcms.1606
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List of optional additional citations
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1. Neese, F.
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Approximate second-order SCF convergence for spin unrestricted wavefunctions
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Chem. Phys. Lett. 2000 325(1-3), 93-98
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doi.org/10.1016/s0009-2614(00)00662-x
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Timings for individual modules:
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Sum of individual times ... 76.014 sec (= 1.267 min)
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Startup calculation ... 2.558 sec (= 0.043 min) 3.4 %
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SCF iterations ... 40.249 sec (= 0.671 min) 52.9 %
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Property integrals ... 27.978 sec (= 0.466 min) 36.8 %
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SCF Response ... 3.383 sec (= 0.056 min) 4.5 %
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Property calculations ... 1.846 sec (= 0.031 min) 2.4 %
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****ORCA TERMINATED NORMALLY****
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TOTAL RUN TIME: 0 days 0 hours 1 minutes 16 seconds 674 msec
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