2471 lines
100 KiB
Plaintext
2471 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 Aug 27 12:00:54 2026
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* Host name: algochem-pc1
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* Process ID: 36144
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* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,7}
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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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C -0.702780 1.349067 -0.348642
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C -1.484823 0.062473 -0.267559
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C -0.694234 -1.054700 0.429140
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C 0.755359 -1.097025 -0.070272
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C 1.476625 0.227852 0.218527
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C 0.623492 1.425968 -0.113232
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H -1.258693 2.265561 -0.611875
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H -1.776100 -0.256012 -1.296736
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H -2.448648 0.241560 0.257783
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H -0.693134 -0.870301 1.526581
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H -1.193269 -2.034128 0.276421
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H 0.754585 -1.279497 -1.168033
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H 1.305897 -1.944777 0.387800
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H 1.777243 0.276328 1.292219
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H 2.433228 0.279934 -0.346476
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H 1.125252 2.407698 -0.165646
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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 C 6.0000 0 12.011 -1.328062 2.549367 -0.658838
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1 C 6.0000 0 12.011 -2.805909 0.118057 -0.505613
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2 C 6.0000 0 12.011 -1.311912 -1.993094 0.810957
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3 C 6.0000 0 12.011 1.427422 -2.073077 -0.132795
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4 C 6.0000 0 12.011 2.790417 0.430578 0.412956
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5 C 6.0000 0 12.011 1.178229 2.694689 -0.213977
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6 H 1.0000 0 1.008 -2.378585 4.281290 -1.156276
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7 H 1.0000 0 1.008 -3.356343 -0.483793 -2.450476
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8 H 1.0000 0 1.008 -4.627274 0.456482 0.487139
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9 H 1.0000 0 1.008 -1.309833 -1.644631 2.884820
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10 H 1.0000 0 1.008 -2.254952 -3.843945 0.522360
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11 H 1.0000 0 1.008 1.425959 -2.417899 -2.207262
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12 H 1.0000 0 1.008 2.467788 -3.675096 0.732836
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13 H 1.0000 0 1.008 3.358503 0.522184 2.441940
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14 H 1.0000 0 1.008 4.598135 0.528999 -0.654745
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15 H 1.0000 0 1.008 2.126418 4.549890 -0.313026
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--------------------------------
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INTERNAL COORDINATES (ANGSTROEM)
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--------------------------------
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C 0 0 0 0.000000000000 0.00000000 0.00000000
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C 1 0 0 1.507809612509 0.00000000 0.00000000
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C 2 1 0 1.535739553261 112.21696364 0.00000000
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C 3 2 1 1.533793863926 111.03226572 315.83656787
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C 4 3 2 1.535880389316 111.02660413 60.48392808
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C 1 2 3 1.349195704813 123.30541268 13.80365465
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H 1 2 3 1.103762713582 117.39447764 194.00247922
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H 2 1 3 1.116010879554 109.22555985 237.50303374
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H 2 1 3 1.112211760933 109.72274370 123.15227832
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H 3 2 1 1.112825660057 109.10820734 75.93053073
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H 3 2 1 1.109791976620 110.37025103 192.50943701
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H 4 3 2 1.112823365580 108.96957260 300.29375387
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H 4 3 2 1.109777229957 110.82586395 183.54466863
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H 5 4 3 1.116035669396 110.17352983 77.90296746
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H 5 4 3 1.112218604566 110.41260697 193.15572270
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H 6 1 2 1.103768144991 119.29291936 181.57290417
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---------------------------
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INTERNAL COORDINATES (A.U.)
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---------------------------
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C 0 0 0 0.000000000000 0.00000000 0.00000000
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C 1 0 0 2.849347229736 0.00000000 0.00000000
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C 2 1 0 2.902127168694 112.21696364 0.00000000
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C 3 2 1 2.898450348710 111.03226572 315.83656787
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C 4 3 2 2.902393310268 111.02660413 60.48392808
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C 1 2 3 2.549610383159 123.30541268 13.80365465
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H 1 2 3 2.085809245504 117.39447764 194.00247922
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H 2 1 3 2.108954924834 109.22555985 237.50303374
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H 2 1 3 2.101775631090 109.72274370 123.15227832
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H 3 2 1 2.102935732308 109.10820734 75.93053073
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H 3 2 1 2.097202901435 110.37025103 192.50943701
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H 4 3 2 2.102931396375 108.96957260 300.29375387
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H 4 3 2 2.097175034281 110.82586395 183.54466863
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H 5 4 3 2.109001770846 110.17352983 77.90296746
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H 5 4 3 2.101788563681 110.41260697 193.15572270
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H 6 1 2 2.085819509379 119.29291936 181.57290417
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---------------------
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BASIS SET INFORMATION
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---------------------
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There are 2 groups of distinct atoms
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Group 1 Type C : 15s10p4d2f1g contracted to 5s8p4d2f1g pattern {93111/31111111/1111/11/1}
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Group 2 Type H : 9s5p2d1f contracted to 4s4p2d1f pattern {6111/2111/11/1}
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Atom 0C basis set group => 1
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Atom 1C basis set group => 1
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Atom 2C basis set group => 1
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Atom 3C basis set group => 1
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Atom 4C basis set group => 1
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Atom 5C basis set group => 1
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Atom 6H basis set group => 2
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Atom 7H basis set group => 2
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Atom 8H basis set group => 2
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Atom 9H basis set group => 2
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Atom 10H basis set group => 2
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Atom 11H basis set group => 2
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Atom 12H basis set group => 2
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Atom 13H basis set group => 2
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Atom 14H basis set group => 2
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Atom 15H basis set group => 2
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---------------------------------
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AUXILIARY/J BASIS SET INFORMATION
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---------------------------------
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There are 2 groups of distinct atoms
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Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
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Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
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Atom 0C basis set group => 1
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Atom 1C basis set group => 1
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Atom 2C basis set group => 1
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Atom 3C basis set group => 1
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Atom 4C basis set group => 1
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Atom 5C basis set group => 1
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Atom 6H basis set group => 2
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Atom 7H basis set group => 2
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Atom 8H basis set group => 2
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Atom 9H basis set group => 2
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Atom 10H basis set group => 2
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Atom 11H basis set group => 2
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Atom 12H basis set group => 2
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Atom 13H basis set group => 2
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Atom 14H basis set group => 2
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Atom 15H basis set group => 2
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---------------------------------
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AUXILIARY/C BASIS SET INFORMATION
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---------------------------------
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There are 2 groups of distinct atoms
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Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
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Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
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Atom 0C basis set group => 1
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Atom 1C basis set group => 1
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Atom 2C basis set group => 1
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Atom 3C basis set group => 1
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Atom 4C basis set group => 1
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Atom 5C basis set group => 1
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Atom 6H basis set group => 2
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Atom 7H basis set group => 2
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Atom 8H basis set group => 2
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Atom 9H basis set group => 2
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Atom 10H basis set group => 2
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Atom 11H basis set group => 2
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Atom 12H basis set group => 2
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Atom 13H basis set group => 2
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Atom 14H basis set group => 2
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Atom 15H basis set group => 2
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----------------------------------
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AUXILIARY/JK BASIS SET INFORMATION
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----------------------------------
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There are 2 groups of distinct atoms
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Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
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Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
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Atom 0C basis set group => 1
|
|
Atom 1C basis set group => 1
|
|
Atom 2C basis set group => 1
|
|
Atom 3C basis set group => 1
|
|
Atom 4C basis set group => 1
|
|
Atom 5C basis set group => 1
|
|
Atom 6H basis set group => 2
|
|
Atom 7H basis set group => 2
|
|
Atom 8H basis set group => 2
|
|
Atom 9H basis set group => 2
|
|
Atom 10H basis set group => 2
|
|
Atom 11H basis set group => 2
|
|
Atom 12H basis set group => 2
|
|
Atom 13H basis set group => 2
|
|
Atom 14H basis set group => 2
|
|
Atom 15H basis set group => 2
|
|
---------------------------------
|
|
AUXILIARY/X BASIS SET INFORMATION
|
|
---------------------------------
|
|
There are 2 groups of distinct atoms
|
|
|
|
Group 1 Type C : 18s16p15d8f7g6h contracted to 18s16p15d8f7g6h pattern {111111111111111111/1111111111111111/111111111111111/11111111/1111111/111111}
|
|
Group 2 Type H : 15s7p6d5f4g contracted to 15s7p6d5f4g pattern {111111111111111/1111111/111111/11111/1111}
|
|
|
|
Atom 0C basis set group => 1
|
|
Atom 1C basis set group => 1
|
|
Atom 2C basis set group => 1
|
|
Atom 3C basis set group => 1
|
|
Atom 4C basis set group => 1
|
|
Atom 5C basis set group => 1
|
|
Atom 6H basis set group => 2
|
|
Atom 7H basis set group => 2
|
|
Atom 8H basis set group => 2
|
|
Atom 9H basis set group => 2
|
|
Atom 10H basis set group => 2
|
|
Atom 11H basis set group => 2
|
|
Atom 12H basis set group => 2
|
|
Atom 13H basis set group => 2
|
|
Atom 14H basis set group => 2
|
|
Atom 15H basis set group => 2
|
|
|
|
|
|
************************************************************
|
|
* 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 ... 16
|
|
Number of basis functions ... 762
|
|
Number of shells ... 230
|
|
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 ... 3326
|
|
# of shells in Aux-J ... 790
|
|
Maximum angular momentum in Aux-J ... 5
|
|
Auxiliary J/K fitting basis ... AVAILABLE
|
|
# of basis functions in Aux-JK ... 3326
|
|
# of shells in Aux-JK ... 790
|
|
Maximum angular momentum in Aux-JK ... 5
|
|
Auxiliary Correlation fitting basis ... AVAILABLE
|
|
# of basis functions in Aux-C ... 3326
|
|
# of shells in Aux-C ... 790
|
|
Maximum angular momentum in Aux-C ... 5
|
|
Auxiliary 'external' fitting basis ... NOT available
|
|
|
|
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 230
|
|
=> 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 ... 26565
|
|
Shell pairs after pre-screening ... 23872
|
|
Total number of primitive shell pairs ... 66115
|
|
Primitive shell pairs kept ... 45016
|
|
la=0 lb=0: 2391 shell pairs
|
|
la=1 lb=0: 5665 shell pairs
|
|
la=1 lb=1: 3289 shell pairs
|
|
la=2 lb=0: 2902 shell pairs
|
|
la=2 lb=1: 3365 shell pairs
|
|
la=2 lb=2: 895 shell pairs
|
|
la=3 lb=0: 1426 shell pairs
|
|
la=3 lb=1: 1601 shell pairs
|
|
la=3 lb=2: 836 shell pairs
|
|
la=3 lb=3: 210 shell pairs
|
|
la=4 lb=0: 414 shell pairs
|
|
la=4 lb=1: 483 shell pairs
|
|
la=4 lb=2: 255 shell pairs
|
|
la=4 lb=3: 119 shell pairs
|
|
la=4 lb=4: 21 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 762 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 37.86
|
|
MB left = 4058.14
|
|
MB needed = 8.87
|
|
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= 235.398910298638 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 9.338e-06
|
|
Time for diagonalization ... 0.058 sec
|
|
Threshold for overlap eigenvalues ... 1.000e-07
|
|
Number of eigenvalues below threshold ... 0
|
|
Time for construction of square roots ... 0.026 sec
|
|
Total time needed ... 0.087 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 ... 71441
|
|
Total number of batches ... 1124
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 4465
|
|
Grids setup in 0.3 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 1.6 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 62.9 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 .... 3326
|
|
|
|
|
|
General Settings:
|
|
Integral files IntName .... orca_nmr
|
|
Hartree-Fock type HFTyp .... RHF
|
|
Total Charge Charge .... 0
|
|
Multiplicity Mult .... 1
|
|
Number of Electrons NEL .... 46
|
|
Basis Dimension Dim .... 762
|
|
Nuclear Repulsion ENuc .... 235.3989102986 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 = 45.994329030
|
|
EX = -33.596370154
|
|
EC = -1.495315369
|
|
EX+EC = -35.091685522
|
|
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 ( 0.4 sec)
|
|
------------------
|
|
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
|
|
Finished Guess after 0.9 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 61.0 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
|
|
-------------------------------------------------------------------------------------------
|
|
ORCA LEAN-SCF
|
|
memory conserving SCF solver
|
|
-------------------------------------------------------------------------------------------
|
|
|
|
----------------------------------------D-I-I-S--------------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
|
|
-------------------------------------------------------------------------------------------
|
|
*** Starting incremental Fock matrix formation ***
|
|
1 -234.6005556469375790 0.00e+00 1.32e-03 1.89e-02 1.51e-01 0.700 1.9
|
|
2 -234.6920936144944392 -9.15e-02 9.41e-04 1.45e-02 7.16e-02 0.700 2.0
|
|
***Turning on AO-DIIS***
|
|
3 -234.7239414465819607 -3.18e-02 4.56e-04 6.00e-03 2.38e-02 0.700 1.8
|
|
4 -234.7429699629842332 -1.90e-02 9.56e-04 1.82e-02 1.48e-02 0.000 1.8
|
|
5 -234.7863126730140095 -4.33e-02 1.38e-04 2.23e-03 5.91e-03 0.000 1.8
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
6 -234.7867010755629451 -3.88e-04 5.45e-05 7.00e-04 1.16e-03 1.8
|
|
*** Restarting incremental Fock matrix formation ***
|
|
7 -234.7867250175072797 -2.39e-05 4.90e-05 6.86e-04 2.17e-04 1.8
|
|
8 -234.7867271473787412 -2.13e-06 1.26e-05 1.92e-04 1.00e-04 1.6
|
|
9 -234.7867276071883396 -4.60e-07 9.62e-06 1.20e-04 6.55e-05 1.7
|
|
10 -234.7867278981460402 -2.91e-07 2.04e-06 4.81e-05 2.23e-05 1.5
|
|
11 -234.7867279971723917 -9.90e-08 1.53e-06 3.72e-05 8.47e-06 1.4
|
|
12 -234.7867279546780708 4.25e-08 1.93e-06 6.13e-05 4.47e-06 1.4
|
|
13 -234.7867279475424027 7.14e-09 6.71e-07 2.26e-05 8.22e-06 1.3
|
|
**** Energy Check signals convergence ****
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 13 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -234.78672799035789 Eh -6388.87167 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 235.39891029863767 Eh 6405.53000 eV
|
|
Electronic Energy : -470.18563828899556 Eh -12794.40167 eV
|
|
One Electron Energy: -780.84014226077170 Eh -21247.74049 eV
|
|
Two Electron Energy: 310.65450397177614 Eh 8453.33881 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -468.19349410977895 Eh -12740.19267 eV
|
|
Kinetic Energy : 233.40676611942104 Eh 6351.32100 eV
|
|
Virial Ratio : 2.00591226164468
|
|
|
|
DFT components:
|
|
N(Alpha) : 23.000001931925 electrons
|
|
N(Beta) : 23.000001931925 electrons
|
|
N(Total) : 46.000003863851 electrons
|
|
E(X) : -34.851050617106 Eh
|
|
E(C) : -1.495494643446 Eh
|
|
E(XC) : -36.346545260552 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... -7.1357e-09 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 2.2559e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 6.7072e-07 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 1.1617e-03 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 8.2178e-06 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 1.3997e-05 Tolerance : 1.0000e-05
|
|
|
|
|
|
----------------
|
|
ORBITAL ENERGIES
|
|
----------------
|
|
|
|
NO OCC E(Eh) E(eV)
|
|
0 2.0000 -9.989943 -271.8402
|
|
1 2.0000 -9.989918 -271.8395
|
|
2 2.0000 -9.986343 -271.7422
|
|
3 2.0000 -9.986224 -271.7390
|
|
4 2.0000 -9.982450 -271.6363
|
|
5 2.0000 -9.981850 -271.6200
|
|
6 2.0000 -0.768490 -20.9117
|
|
7 2.0000 -0.682416 -18.5695
|
|
8 2.0000 -0.679457 -18.4890
|
|
9 2.0000 -0.564601 -15.3636
|
|
10 2.0000 -0.546456 -14.8698
|
|
11 2.0000 -0.462553 -12.5867
|
|
12 2.0000 -0.446203 -12.1418
|
|
13 2.0000 -0.402736 -10.9590
|
|
14 2.0000 -0.383076 -10.4240
|
|
15 2.0000 -0.362733 -9.8705
|
|
16 2.0000 -0.347608 -9.4589
|
|
17 2.0000 -0.339808 -9.2467
|
|
18 2.0000 -0.339040 -9.2257
|
|
19 2.0000 -0.290112 -7.8943
|
|
20 2.0000 -0.279578 -7.6077
|
|
21 2.0000 -0.269453 -7.3322
|
|
22 2.0000 -0.211599 -5.7579
|
|
23 0.0000 -0.014941 -0.4066
|
|
24 0.0000 -0.002603 -0.0708
|
|
25 0.0000 0.014020 0.3815
|
|
26 0.0000 0.016194 0.4407
|
|
27 0.0000 0.019573 0.5326
|
|
28 0.0000 0.041402 1.1266
|
|
29 0.0000 0.042363 1.1528
|
|
30 0.0000 0.049802 1.3552
|
|
31 0.0000 0.050621 1.3775
|
|
32 0.0000 0.070510 1.9187
|
|
33 0.0000 0.076620 2.0849
|
|
*Only the first 10 virtual orbitals were printed.
|
|
|
|
********************************
|
|
* MULLIKEN POPULATION ANALYSIS *
|
|
********************************
|
|
|
|
-----------------------
|
|
MULLIKEN ATOMIC CHARGES
|
|
-----------------------
|
|
0 C : -0.164277
|
|
1 C : -0.168750
|
|
2 C : -0.255512
|
|
3 C : -0.254112
|
|
4 C : -0.168800
|
|
5 C : -0.163465
|
|
6 H : 0.109481
|
|
7 H : 0.115823
|
|
8 H : 0.116726
|
|
9 H : 0.125993
|
|
10 H : 0.120266
|
|
11 H : 0.125344
|
|
12 H : 0.120136
|
|
13 H : 0.115775
|
|
14 H : 0.116508
|
|
15 H : 0.108862
|
|
Sum of atomic charges: 0.0000000
|
|
|
|
--------------------------------
|
|
MULLIKEN REDUCED ORBITAL CHARGES
|
|
--------------------------------
|
|
0 C s : 3.246087 s : 3.246087
|
|
pz : 0.968198 p : 2.825792
|
|
px : 0.899828
|
|
py : 0.957766
|
|
dz2 : 0.005156 d : 0.083554
|
|
dxz : 0.021367
|
|
dyz : 0.011895
|
|
dx2y2 : 0.019400
|
|
dxy : 0.025735
|
|
f0 : 0.001083 f : 0.008264
|
|
f+1 : 0.000894
|
|
f-1 : 0.000593
|
|
f+2 : 0.000944
|
|
f-2 : 0.000737
|
|
f+3 : 0.001419
|
|
f-3 : 0.002594
|
|
g0 : 0.000029 g : 0.000579
|
|
g+1 : 0.000057
|
|
g-1 : 0.000024
|
|
g+2 : 0.000057
|
|
g-2 : 0.000020
|
|
g+3 : 0.000099
|
|
g-3 : 0.000012
|
|
g+4 : 0.000137
|
|
g-4 : 0.000145
|
|
|
|
1 C s : 3.263636 s : 3.263636
|
|
pz : 0.989362 p : 2.796338
|
|
px : 0.953802
|
|
py : 0.853174
|
|
dz2 : 0.025747 d : 0.101342
|
|
dxz : 0.017138
|
|
dyz : 0.016289
|
|
dx2y2 : 0.029094
|
|
dxy : 0.013074
|
|
f0 : 0.000779 f : 0.006973
|
|
f+1 : 0.000577
|
|
f-1 : 0.001081
|
|
f+2 : 0.000847
|
|
f-2 : 0.000989
|
|
f+3 : 0.001018
|
|
f-3 : 0.001682
|
|
g0 : 0.000041 g : 0.000461
|
|
g+1 : 0.000052
|
|
g-1 : 0.000057
|
|
g+2 : 0.000017
|
|
g-2 : 0.000061
|
|
g+3 : 0.000062
|
|
g-3 : 0.000032
|
|
g+4 : 0.000071
|
|
g-4 : 0.000068
|
|
|
|
2 C s : 3.288131 s : 3.288131
|
|
pz : 1.027116 p : 2.857376
|
|
px : 0.871447
|
|
py : 0.958813
|
|
dz2 : 0.036905 d : 0.102421
|
|
dxz : 0.012393
|
|
dyz : 0.010242
|
|
dx2y2 : 0.017814
|
|
dxy : 0.025067
|
|
f0 : 0.000656 f : 0.007132
|
|
f+1 : 0.001201
|
|
f-1 : 0.000809
|
|
f+2 : 0.001058
|
|
f-2 : 0.000851
|
|
f+3 : 0.001007
|
|
f-3 : 0.001550
|
|
g0 : 0.000083 g : 0.000452
|
|
g+1 : 0.000037
|
|
g-1 : 0.000046
|
|
g+2 : 0.000031
|
|
g-2 : 0.000029
|
|
g+3 : 0.000051
|
|
g-3 : 0.000030
|
|
g+4 : 0.000060
|
|
g-4 : 0.000086
|
|
|
|
3 C s : 3.287291 s : 3.287291
|
|
pz : 1.046624 p : 2.856769
|
|
px : 0.877537
|
|
py : 0.932608
|
|
dz2 : 0.033241 d : 0.102468
|
|
dxz : 0.013187
|
|
dyz : 0.015007
|
|
dx2y2 : 0.015073
|
|
dxy : 0.025960
|
|
f0 : 0.000882 f : 0.007132
|
|
f+1 : 0.000991
|
|
f-1 : 0.000539
|
|
f+2 : 0.000884
|
|
f-2 : 0.001036
|
|
f+3 : 0.000997
|
|
f-3 : 0.001802
|
|
g0 : 0.000082 g : 0.000452
|
|
g+1 : 0.000040
|
|
g-1 : 0.000051
|
|
g+2 : 0.000030
|
|
g-2 : 0.000017
|
|
g+3 : 0.000056
|
|
g-3 : 0.000014
|
|
g+4 : 0.000078
|
|
g-4 : 0.000083
|
|
|
|
4 C s : 3.263251 s : 3.263251
|
|
pz : 1.003951 p : 2.796536
|
|
px : 0.953143
|
|
py : 0.839443
|
|
dz2 : 0.026064 d : 0.101578
|
|
dxz : 0.018840
|
|
dyz : 0.014428
|
|
dx2y2 : 0.029340
|
|
dxy : 0.012906
|
|
f0 : 0.000817 f : 0.006974
|
|
f+1 : 0.000492
|
|
f-1 : 0.000920
|
|
f+2 : 0.000886
|
|
f-2 : 0.001028
|
|
f+3 : 0.001079
|
|
f-3 : 0.001752
|
|
g0 : 0.000069 g : 0.000461
|
|
g+1 : 0.000066
|
|
g-1 : 0.000035
|
|
g+2 : 0.000015
|
|
g-2 : 0.000040
|
|
g+3 : 0.000059
|
|
g-3 : 0.000011
|
|
g+4 : 0.000089
|
|
g-4 : 0.000076
|
|
|
|
5 C s : 3.246248 s : 3.246248
|
|
pz : 0.968030 p : 2.824749
|
|
px : 0.895104
|
|
py : 0.961615
|
|
dz2 : 0.009446 d : 0.083628
|
|
dxz : 0.021540
|
|
dyz : 0.006710
|
|
dx2y2 : 0.022608
|
|
dxy : 0.023324
|
|
f0 : 0.000831 f : 0.008261
|
|
f+1 : 0.001011
|
|
f-1 : 0.000869
|
|
f+2 : 0.000868
|
|
f-2 : 0.000644
|
|
f+3 : 0.001472
|
|
f-3 : 0.002565
|
|
g0 : 0.000036 g : 0.000579
|
|
g+1 : 0.000053
|
|
g-1 : 0.000012
|
|
g+2 : 0.000060
|
|
g-2 : 0.000031
|
|
g+3 : 0.000087
|
|
g-3 : 0.000017
|
|
g+4 : 0.000128
|
|
g-4 : 0.000154
|
|
|
|
6 H s : 0.843157 s : 0.843157
|
|
pz : 0.017084 p : 0.042464
|
|
px : 0.010645
|
|
py : 0.014735
|
|
dz2 : 0.000667 d : 0.004819
|
|
dxz : 0.000508
|
|
dyz : 0.000875
|
|
dx2y2 : 0.001563
|
|
dxy : 0.001205
|
|
f0 : 0.000010 f : 0.000080
|
|
f+1 : 0.000005
|
|
f-1 : 0.000012
|
|
f+2 : 0.000003
|
|
f-2 : 0.000012
|
|
f+3 : 0.000045
|
|
f-3 : -0.000006
|
|
|
|
7 H s : 0.835072 s : 0.835072
|
|
pz : 0.011778 p : 0.043415
|
|
px : 0.018388
|
|
py : 0.013248
|
|
dz2 : 0.001448 d : 0.005607
|
|
dxz : 0.001834
|
|
dyz : 0.001534
|
|
dx2y2 : 0.000253
|
|
dxy : 0.000537
|
|
f0 : 0.000026 f : 0.000085
|
|
f+1 : 0.000025
|
|
f-1 : 0.000025
|
|
f+2 : 0.000000
|
|
f-2 : 0.000009
|
|
f+3 : 0.000000
|
|
f-3 : 0.000000
|
|
|
|
8 H s : 0.836960 s : 0.836960
|
|
pz : 0.012284 p : 0.040500
|
|
px : 0.014351
|
|
py : 0.013865
|
|
dz2 : 0.001181 d : 0.005728
|
|
dxz : 0.001230
|
|
dyz : 0.000428
|
|
dx2y2 : 0.001156
|
|
dxy : 0.001733
|
|
f0 : 0.000017 f : 0.000086
|
|
f+1 : 0.000002
|
|
f-1 : 0.000001
|
|
f+2 : 0.000035
|
|
f-2 : 0.000005
|
|
f+3 : 0.000018
|
|
f-3 : 0.000009
|
|
|
|
9 H s : 0.825590 s : 0.825590
|
|
pz : 0.014757 p : 0.042894
|
|
px : 0.013983
|
|
py : 0.014154
|
|
dz2 : 0.001630 d : 0.005440
|
|
dxz : 0.001859
|
|
dyz : 0.001614
|
|
dx2y2 : 0.000165
|
|
dxy : 0.000173
|
|
f0 : 0.000067 f : 0.000083
|
|
f+1 : 0.000002
|
|
f-1 : 0.000013
|
|
f+2 : 0.000001
|
|
f-2 : 0.000000
|
|
f+3 : 0.000000
|
|
f-3 : 0.000000
|
|
|
|
10 H s : 0.836170 s : 0.836170
|
|
pz : 0.013640 p : 0.037885
|
|
px : 0.012562
|
|
py : 0.011684
|
|
dz2 : 0.000650 d : 0.005594
|
|
dxz : 0.000350
|
|
dyz : 0.001312
|
|
dx2y2 : 0.001757
|
|
dxy : 0.001524
|
|
f0 : 0.000003 f : 0.000085
|
|
f+1 : 0.000005
|
|
f-1 : 0.000021
|
|
f+2 : 0.000002
|
|
f-2 : 0.000003
|
|
f+3 : 0.000048
|
|
f-3 : 0.000003
|
|
|
|
11 H s : 0.826212 s : 0.826212
|
|
pz : 0.012940 p : 0.042920
|
|
px : 0.014056
|
|
py : 0.015925
|
|
dz2 : 0.001421 d : 0.005441
|
|
dxz : 0.001826
|
|
dyz : 0.001819
|
|
dx2y2 : 0.000183
|
|
dxy : 0.000193
|
|
f0 : 0.000066 f : 0.000083
|
|
f+1 : 0.000001
|
|
f-1 : 0.000013
|
|
f+2 : 0.000001
|
|
f-2 : 0.000001
|
|
f+3 : 0.000000
|
|
f-3 : 0.000000
|
|
|
|
12 H s : 0.836216 s : 0.836216
|
|
pz : 0.012636 p : 0.037968
|
|
px : 0.012493
|
|
py : 0.012839
|
|
dz2 : 0.001129 d : 0.005594
|
|
dxz : 0.000542
|
|
dyz : 0.000918
|
|
dx2y2 : 0.001680
|
|
dxy : 0.001326
|
|
f0 : 0.000017 f : 0.000085
|
|
f+1 : 0.000001
|
|
f-1 : 0.000002
|
|
f+2 : 0.000004
|
|
f-2 : 0.000028
|
|
f+3 : 0.000030
|
|
f-3 : 0.000003
|
|
|
|
13 H s : 0.835142 s : 0.835142
|
|
pz : 0.011036 p : 0.043392
|
|
px : 0.018468
|
|
py : 0.013889
|
|
dz2 : 0.001358 d : 0.005606
|
|
dxz : 0.001984
|
|
dyz : 0.001723
|
|
dx2y2 : 0.000151
|
|
dxy : 0.000390
|
|
f0 : 0.000048 f : 0.000085
|
|
f+1 : 0.000032
|
|
f-1 : 0.000000
|
|
f+2 : 0.000002
|
|
f-2 : 0.000003
|
|
f+3 : 0.000000
|
|
f-3 : 0.000000
|
|
|
|
14 H s : 0.837108 s : 0.837108
|
|
pz : 0.012481 p : 0.040562
|
|
px : 0.014459
|
|
py : 0.013623
|
|
dz2 : 0.001324 d : 0.005735
|
|
dxz : 0.001178
|
|
dyz : 0.000364
|
|
dx2y2 : 0.001114
|
|
dxy : 0.001755
|
|
f0 : 0.000017 f : 0.000086
|
|
f+1 : 0.000004
|
|
f-1 : -0.000000
|
|
f+2 : 0.000041
|
|
f-2 : -0.000001
|
|
f+3 : 0.000022
|
|
f-3 : 0.000004
|
|
|
|
15 H s : 0.843710 s : 0.843710
|
|
pz : 0.017289 p : 0.042520
|
|
px : 0.010385
|
|
py : 0.014846
|
|
dz2 : 0.000582 d : 0.004827
|
|
dxz : 0.000388
|
|
dyz : 0.000961
|
|
dx2y2 : 0.001627
|
|
dxy : 0.001270
|
|
f0 : 0.000001 f : 0.000080
|
|
f+1 : 0.000006
|
|
f-1 : 0.000026
|
|
f+2 : -0.000000
|
|
f-2 : 0.000001
|
|
f+3 : 0.000051
|
|
f-3 : -0.000004
|
|
|
|
|
|
|
|
*******************************
|
|
* LOEWDIN POPULATION ANALYSIS *
|
|
*******************************
|
|
|
|
----------------------
|
|
LOEWDIN ATOMIC CHARGES
|
|
----------------------
|
|
0 C : 0.083027
|
|
1 C : 0.089124
|
|
2 C : 0.110469
|
|
3 C : 0.110561
|
|
4 C : 0.089171
|
|
5 C : 0.083009
|
|
6 H : -0.078873
|
|
7 H : -0.050287
|
|
8 H : -0.051639
|
|
9 H : -0.047722
|
|
10 H : -0.054122
|
|
11 H : -0.047780
|
|
12 H : -0.054132
|
|
13 H : -0.050294
|
|
14 H : -0.051648
|
|
15 H : -0.078865
|
|
|
|
-------------------------------
|
|
LOEWDIN REDUCED ORBITAL CHARGES
|
|
-------------------------------
|
|
0 C s : 2.558621 s : 2.558621
|
|
pz : 0.797945 p : 2.756371
|
|
px : 1.016730
|
|
py : 0.941695
|
|
dz2 : 0.041711 d : 0.546309
|
|
dxz : 0.091505
|
|
dyz : 0.057582
|
|
dx2y2 : 0.151178
|
|
dxy : 0.204333
|
|
f0 : 0.003819 f : 0.052792
|
|
f+1 : 0.004523
|
|
f-1 : 0.003005
|
|
f+2 : 0.007709
|
|
f-2 : 0.005041
|
|
f+3 : 0.010780
|
|
f-3 : 0.017916
|
|
g0 : 0.000193 g : 0.002879
|
|
g+1 : 0.000417
|
|
g-1 : 0.000262
|
|
g+2 : 0.000321
|
|
g-2 : 0.000268
|
|
g+3 : 0.000297
|
|
g-3 : 0.000100
|
|
g+4 : 0.000410
|
|
g-4 : 0.000610
|
|
|
|
1 C s : 2.496583 s : 2.496583
|
|
pz : 0.935975 p : 2.768434
|
|
px : 0.924785
|
|
py : 0.907675
|
|
dz2 : 0.114575 d : 0.583699
|
|
dxz : 0.098977
|
|
dyz : 0.103315
|
|
dx2y2 : 0.143988
|
|
dxy : 0.122843
|
|
f0 : 0.008028 f : 0.060329
|
|
f+1 : 0.005469
|
|
f-1 : 0.008993
|
|
f+2 : 0.008191
|
|
f-2 : 0.007967
|
|
f+3 : 0.009073
|
|
f-3 : 0.012608
|
|
g0 : 0.000104 g : 0.001831
|
|
g+1 : 0.000225
|
|
g-1 : 0.000241
|
|
g+2 : 0.000063
|
|
g-2 : 0.000213
|
|
g+3 : 0.000270
|
|
g-3 : 0.000156
|
|
g+4 : 0.000304
|
|
g-4 : 0.000254
|
|
|
|
2 C s : 2.494720 s : 2.494720
|
|
pz : 0.931434 p : 2.751041
|
|
px : 0.894449
|
|
py : 0.925158
|
|
dz2 : 0.166968 d : 0.582703
|
|
dxz : 0.091546
|
|
dyz : 0.054015
|
|
dx2y2 : 0.122473
|
|
dxy : 0.147701
|
|
f0 : 0.008366 f : 0.059315
|
|
f+1 : 0.008563
|
|
f-1 : 0.006918
|
|
f+2 : 0.008603
|
|
f-2 : 0.007017
|
|
f+3 : 0.009861
|
|
f-3 : 0.009989
|
|
g0 : 0.000333 g : 0.001752
|
|
g+1 : 0.000055
|
|
g-1 : 0.000081
|
|
g+2 : 0.000197
|
|
g-2 : 0.000204
|
|
g+3 : 0.000159
|
|
g-3 : 0.000222
|
|
g+4 : 0.000138
|
|
g-4 : 0.000363
|
|
|
|
3 C s : 2.494733 s : 2.494733
|
|
pz : 0.941504 p : 2.751030
|
|
px : 0.896939
|
|
py : 0.912587
|
|
dz2 : 0.141143 d : 0.582619
|
|
dxz : 0.087543
|
|
dyz : 0.079279
|
|
dx2y2 : 0.119837
|
|
dxy : 0.154817
|
|
f0 : 0.009926 f : 0.059306
|
|
f+1 : 0.006799
|
|
f-1 : 0.004594
|
|
f+2 : 0.007551
|
|
f-2 : 0.009265
|
|
f+3 : 0.009198
|
|
f-3 : 0.011972
|
|
g0 : 0.000257 g : 0.001751
|
|
g+1 : 0.000070
|
|
g-1 : 0.000170
|
|
g+2 : 0.000215
|
|
g-2 : 0.000096
|
|
g+3 : 0.000267
|
|
g-3 : 0.000117
|
|
g+4 : 0.000267
|
|
g-4 : 0.000292
|
|
|
|
4 C s : 2.496597 s : 2.496597
|
|
pz : 0.943435 p : 2.768447
|
|
px : 0.925201
|
|
py : 0.899810
|
|
dz2 : 0.116662 d : 0.583635
|
|
dxz : 0.099896
|
|
dyz : 0.089246
|
|
dx2y2 : 0.151730
|
|
dxy : 0.126100
|
|
f0 : 0.008980 f : 0.060320
|
|
f+1 : 0.005093
|
|
f-1 : 0.006881
|
|
f+2 : 0.009208
|
|
f-2 : 0.008035
|
|
f+3 : 0.009432
|
|
f-3 : 0.012692
|
|
g0 : 0.000167 g : 0.001830
|
|
g+1 : 0.000215
|
|
g-1 : 0.000132
|
|
g+2 : 0.000120
|
|
g-2 : 0.000195
|
|
g+3 : 0.000307
|
|
g-3 : 0.000100
|
|
g+4 : 0.000350
|
|
g-4 : 0.000244
|
|
|
|
5 C s : 2.558619 s : 2.558619
|
|
pz : 0.794386 p : 2.756370
|
|
px : 1.014947
|
|
py : 0.947037
|
|
dz2 : 0.055562 d : 0.546331
|
|
dxz : 0.094999
|
|
dyz : 0.039734
|
|
dx2y2 : 0.157492
|
|
dxy : 0.198544
|
|
f0 : 0.002616 f : 0.052792
|
|
f+1 : 0.004945
|
|
f-1 : 0.004806
|
|
f+2 : 0.006877
|
|
f-2 : 0.004899
|
|
f+3 : 0.011131
|
|
f-3 : 0.017517
|
|
g0 : 0.000277 g : 0.002879
|
|
g+1 : 0.000364
|
|
g-1 : 0.000134
|
|
g+2 : 0.000377
|
|
g-2 : 0.000393
|
|
g+3 : 0.000196
|
|
g-3 : 0.000129
|
|
g+4 : 0.000311
|
|
g-4 : 0.000698
|
|
|
|
6 H s : 0.779149 s : 0.779149
|
|
pz : 0.068270 p : 0.234975
|
|
px : 0.067831
|
|
py : 0.098875
|
|
dz2 : 0.006988 d : 0.063064
|
|
dxz : 0.006527
|
|
dyz : 0.013016
|
|
dx2y2 : 0.019475
|
|
dxy : 0.017057
|
|
f0 : 0.000147 f : 0.001684
|
|
f+1 : 0.000099
|
|
f-1 : 0.000213
|
|
f+2 : 0.000118
|
|
f-2 : 0.000284
|
|
f+3 : 0.000323
|
|
f-3 : 0.000500
|
|
|
|
7 H s : 0.747245 s : 0.747245
|
|
pz : 0.109382 p : 0.236254
|
|
px : 0.064238
|
|
py : 0.062633
|
|
dz2 : 0.020254 d : 0.065126
|
|
dxz : 0.020240
|
|
dyz : 0.017685
|
|
dx2y2 : 0.002495
|
|
dxy : 0.004451
|
|
f0 : 0.000463 f : 0.001662
|
|
f+1 : 0.000454
|
|
f-1 : 0.000363
|
|
f+2 : 0.000145
|
|
f-2 : 0.000210
|
|
f+3 : 0.000019
|
|
f-3 : 0.000008
|
|
|
|
8 H s : 0.750664 s : 0.750664
|
|
pz : 0.074898 p : 0.233867
|
|
px : 0.100407
|
|
py : 0.058562
|
|
dz2 : 0.013671 d : 0.065422
|
|
dxz : 0.015967
|
|
dyz : 0.004990
|
|
dx2y2 : 0.013163
|
|
dxy : 0.017632
|
|
f0 : 0.000121 f : 0.001685
|
|
f+1 : 0.000454
|
|
f-1 : 0.000032
|
|
f+2 : 0.000269
|
|
f-2 : 0.000234
|
|
f+3 : 0.000231
|
|
f-3 : 0.000344
|
|
|
|
9 H s : 0.747971 s : 0.747971
|
|
pz : 0.115230 p : 0.232565
|
|
px : 0.056713
|
|
py : 0.060621
|
|
dz2 : 0.021381 d : 0.065499
|
|
dxz : 0.021372
|
|
dyz : 0.020792
|
|
dx2y2 : 0.000977
|
|
dxy : 0.000976
|
|
f0 : 0.000556 f : 0.001687
|
|
f+1 : 0.000540
|
|
f-1 : 0.000496
|
|
f+2 : 0.000048
|
|
f-2 : 0.000045
|
|
f+3 : 0.000001
|
|
f-3 : 0.000001
|
|
|
|
10 H s : 0.756612 s : 0.756612
|
|
pz : 0.062689 p : 0.230856
|
|
px : 0.067669
|
|
py : 0.100498
|
|
dz2 : 0.007064 d : 0.064964
|
|
dxz : 0.004238
|
|
dyz : 0.016895
|
|
dx2y2 : 0.019356
|
|
dxy : 0.017411
|
|
f0 : 0.000170 f : 0.001690
|
|
f+1 : 0.000090
|
|
f-1 : 0.000244
|
|
f+2 : 0.000128
|
|
f-2 : 0.000204
|
|
f+3 : 0.000324
|
|
f-3 : 0.000530
|
|
|
|
11 H s : 0.748018 s : 0.748018
|
|
pz : 0.117201 p : 0.232579
|
|
px : 0.056860
|
|
py : 0.058518
|
|
dz2 : 0.020574 d : 0.065497
|
|
dxz : 0.021575
|
|
dyz : 0.021678
|
|
dx2y2 : 0.000866
|
|
dxy : 0.000805
|
|
f0 : 0.000504 f : 0.001687
|
|
f+1 : 0.000539
|
|
f-1 : 0.000548
|
|
f+2 : 0.000047
|
|
f-2 : 0.000047
|
|
f+3 : 0.000002
|
|
f-3 : 0.000001
|
|
|
|
12 H s : 0.756605 s : 0.756605
|
|
pz : 0.071705 p : 0.230869
|
|
px : 0.070195
|
|
py : 0.088969
|
|
dz2 : 0.012743 d : 0.064968
|
|
dxz : 0.007225
|
|
dyz : 0.012626
|
|
dx2y2 : 0.017682
|
|
dxy : 0.014690
|
|
f0 : 0.000110 f : 0.001690
|
|
f+1 : 0.000156
|
|
f-1 : 0.000336
|
|
f+2 : 0.000174
|
|
f-2 : 0.000255
|
|
f+3 : 0.000245
|
|
f-3 : 0.000414
|
|
|
|
13 H s : 0.747244 s : 0.747244
|
|
pz : 0.114491 p : 0.236265
|
|
px : 0.064742
|
|
py : 0.057033
|
|
dz2 : 0.020324 d : 0.065124
|
|
dxz : 0.021994
|
|
dyz : 0.019103
|
|
dx2y2 : 0.000998
|
|
dxy : 0.002705
|
|
f0 : 0.000496 f : 0.001662
|
|
f+1 : 0.000535
|
|
f-1 : 0.000413
|
|
f+2 : 0.000064
|
|
f-2 : 0.000145
|
|
f+3 : 0.000002
|
|
f-3 : 0.000007
|
|
|
|
14 H s : 0.750640 s : 0.750640
|
|
pz : 0.077654 p : 0.233897
|
|
px : 0.099903
|
|
py : 0.056341
|
|
dz2 : 0.015347 d : 0.065426
|
|
dxz : 0.015880
|
|
dyz : 0.004458
|
|
dx2y2 : 0.012442
|
|
dxy : 0.017298
|
|
f0 : 0.000145 f : 0.001685
|
|
f+1 : 0.000493
|
|
f-1 : 0.000002
|
|
f+2 : 0.000273
|
|
f-2 : 0.000229
|
|
f+3 : 0.000203
|
|
f-3 : 0.000340
|
|
|
|
15 H s : 0.779140 s : 0.779140
|
|
pz : 0.064760 p : 0.234976
|
|
px : 0.064697
|
|
py : 0.105520
|
|
dz2 : 0.005531 d : 0.063065
|
|
dxz : 0.004641
|
|
dyz : 0.014545
|
|
dx2y2 : 0.019835
|
|
dxy : 0.018512
|
|
f0 : 0.000198 f : 0.001684
|
|
f+1 : 0.000068
|
|
f-1 : 0.000163
|
|
f+2 : 0.000099
|
|
f-2 : 0.000248
|
|
f+3 : 0.000352
|
|
f-3 : 0.000555
|
|
|
|
|
|
|
|
*****************************
|
|
* MAYER POPULATION ANALYSIS *
|
|
*****************************
|
|
|
|
NA - Mulliken gross atomic population
|
|
ZA - Total nuclear charge
|
|
QA - Mulliken gross atomic charge
|
|
VA - Mayer's total valence
|
|
BVA - Mayer's bonded valence
|
|
FA - Mayer's free valence
|
|
|
|
ATOM NA ZA QA VA BVA FA
|
|
0 C 6.1643 6.0000 -0.1643 3.8372 3.8372 0.0000
|
|
1 C 6.1688 6.0000 -0.1688 3.7855 3.7855 0.0000
|
|
2 C 6.2555 6.0000 -0.2555 3.7681 3.7681 0.0000
|
|
3 C 6.2541 6.0000 -0.2541 3.7684 3.7684 -0.0000
|
|
4 C 6.1688 6.0000 -0.1688 3.7870 3.7870 -0.0000
|
|
5 C 6.1635 6.0000 -0.1635 3.8374 3.8374 0.0000
|
|
6 H 0.8905 1.0000 0.1095 1.0131 1.0131 0.0000
|
|
7 H 0.8842 1.0000 0.1158 1.0036 1.0036 0.0000
|
|
8 H 0.8833 1.0000 0.1167 0.9951 0.9951 -0.0000
|
|
9 H 0.8740 1.0000 0.1260 1.0204 1.0204 0.0000
|
|
10 H 0.8797 1.0000 0.1203 0.9914 0.9914 0.0000
|
|
11 H 0.8747 1.0000 0.1253 1.0205 1.0205 -0.0000
|
|
12 H 0.8799 1.0000 0.1201 0.9918 0.9918 -0.0000
|
|
13 H 0.8842 1.0000 0.1158 1.0037 1.0037 -0.0000
|
|
14 H 0.8835 1.0000 0.1165 0.9953 0.9953 -0.0000
|
|
15 H 0.8911 1.0000 0.1089 1.0133 1.0133 0.0000
|
|
|
|
Mayer bond orders larger than 0.100000
|
|
B( 0-C , 1-C ) : 0.9595 B( 0-C , 5-C ) : 1.8043 B( 0-C , 6-H ) : 1.0104
|
|
B( 1-C , 2-C ) : 0.8802 B( 1-C , 7-H ) : 0.9685 B( 1-C , 8-H ) : 0.9767
|
|
B( 2-C , 3-C ) : 0.8854 B( 2-C , 9-H ) : 0.9892 B( 2-C , 10-H ) : 0.9898
|
|
B( 3-C , 4-C ) : 0.8810 B( 3-C , 11-H ) : 0.9890 B( 3-C , 12-H ) : 0.9901
|
|
B( 4-C , 5-C ) : 0.9597 B( 4-C , 13-H ) : 0.9685 B( 4-C , 14-H ) : 0.9769
|
|
B( 5-C , 15-H ) : 1.0107
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 23 sec
|
|
|
|
Total time .... 23.761 sec
|
|
Sum of individual times .... 22.610 sec ( 95.2%)
|
|
|
|
SCF preparation .... 0.485 sec ( 2.0%)
|
|
Fock matrix formation .... 19.673 sec ( 82.8%)
|
|
Startup .... 0.042 sec ( 0.2% of F)
|
|
Split-RI-J .... 11.731 sec ( 59.6% of F)
|
|
XC integration .... 8.826 sec ( 44.9% of F)
|
|
XC Preparation .... 0.000 sec ( 0.0% of XC)
|
|
Basis function eval. .... 0.714 sec ( 8.1% of XC)
|
|
Density eval. .... 2.994 sec ( 33.9% of XC)
|
|
XC-Functional eval. .... 0.068 sec ( 0.8% of XC)
|
|
XC-Potential eval. .... 4.189 sec ( 47.5% of XC)
|
|
Diagonalization .... 0.000 sec ( 0.0%)
|
|
Density matrix formation .... 0.190 sec ( 0.8%)
|
|
Total Energy calculation .... 0.076 sec ( 0.3%)
|
|
Population analysis .... 0.106 sec ( 0.4%)
|
|
Orbital Transformation .... 0.269 sec ( 1.1%)
|
|
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
|
|
DIIS solution .... 1.060 sec ( 4.5%)
|
|
SOSCF solution .... 0.752 sec ( 3.2%)
|
|
Finished LeanSCF after 23.8 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 76.0 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA PROPERTY INTEGRAL CALCULATIONS
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_nmr.gbw
|
|
Number of atoms ... 16
|
|
Number of basis functions ... 762
|
|
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 ( 16 nuclei)
|
|
|
|
Tau option for meta-GGA DFT with GIAOs ... Dobson
|
|
Choice of electric origin ... Center of mass
|
|
Position of electric origin ... ( -0.0067, 0.2313, -0.0385)
|
|
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 ( 7.2 sec)
|
|
DFT XC-terms ... done ( 13.5 sec)
|
|
Extracting occupied and virtual blocks ...
|
|
Operator 0 NO= 23 NV= 739
|
|
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 ( 3.1 sec)
|
|
Transforming to MO basis ... done
|
|
Summing VXC[dS/dB_ij] into RHS contribs.... done
|
|
GIAO Right hand sides done ( 24.6 sec)
|
|
|
|
|
|
Property integrals calculated in 24.7 sec
|
|
|
|
Maximum memory used throughout the entire PROPINT-calculation: 149.9 MB
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -234.786727990358
|
|
------------------------- --------------------
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
ORCA SCF RESPONSE CALCULATION
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_nmr.gbw
|
|
Number of atoms ... 16
|
|
Number of basis functions ... 762
|
|
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 ... -0.006672 0.231258 -0.038484
|
|
Choice of magnetic origin ... GIAO
|
|
Position of magnetic origin ... 0.000000 0.000000 0.000000
|
|
Nuclear geometric perturbations ... NO ( 48 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 ... 762
|
|
Dimension of the CPSCF-problem ... 16997
|
|
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 = 8.1238e-02 ( 1.0 sec 0/ 3 done)
|
|
ITERATION 1: ||err||_max = 9.2759e-04 ( 1.0 sec 0/ 3 done)
|
|
ITERATION 2: ||err||_max = 1.1386e-05 ( 1.0 sec 3/ 3 done)
|
|
|
|
CP-SCF equations solved in 3.1 sec
|
|
Response densities calculated in 0.1 sec
|
|
|
|
Maximum memory used throughout the entire SCFRESP-calculation: 92.0 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA PROPERTY CALCULATIONS
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_nmr.gbw
|
|
Number of atoms ... 16
|
|
Number of basis functions ... 762
|
|
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 ... -0.006672 0.231258 -0.038484
|
|
|
|
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 ( 16 nuclei)
|
|
Spin-rotation constants ... NO ( 0 nuclei)
|
|
Spin-spin couplings ... NO ( 0 nuclei, 0 pairs)
|
|
|
|
Choice of magnetic origin ... GIAO
|
|
Position of magnetic origin ... 0.000000 0.000000 0.000000
|
|
|
|
Properties with geometric perturbations:
|
|
SCF Hessian ... NO
|
|
IR spectrum ... NO
|
|
VCD spectrum ... NO
|
|
X-ray spectroscopy properties:
|
|
SCF XES/XAS/RIXS spectra ... NO
|
|
|
|
SCF SOC stabilization energy ... NO
|
|
Diagonal Born-Oppenheimer correction ... NO
|
|
|
|
-------------
|
|
DIPOLE MOMENT
|
|
-------------
|
|
|
|
Method : SCF
|
|
Type of density : Electron Density
|
|
Multiplicity : 1
|
|
Irrep : 0
|
|
Energy : -234.7867279903578890 Eh
|
|
Basis : AO
|
|
X Y Z
|
|
Electronic contribution: -0.053572300 1.859917382 -0.309641541
|
|
Nuclear contribution : 0.057857428 -2.005255843 0.333694761
|
|
-----------------------------------------
|
|
Total Dipole Moment : 0.004285128 -0.145338461 0.024053220
|
|
-----------------------------------------
|
|
Magnitude (a.u.) : 0.147377705
|
|
Magnitude (Debye) : 0.374604357
|
|
|
|
|
|
|
|
--------------------
|
|
Rotational spectrum
|
|
--------------------
|
|
|
|
Rotational constants in cm-1: 0.156633 0.150076 0.084424
|
|
Rotational constants in MHz : 4695.726007 4499.179405 2530.956985
|
|
|
|
Dipole components along the rotational axes:
|
|
x,y,z [a.u.] : 0.000331 -0.147377 -0.000165
|
|
x,y,z [Debye]: 0.000842 -0.374603 -0.000420
|
|
|
|
|
|
|
|
Dipole moment calculation done in 0.0 sec
|
|
GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 1.7 sec)
|
|
-------------------
|
|
CHEMICAL SHIELDINGS (ppm)
|
|
-------------------
|
|
|
|
Method : SCF
|
|
Type of density : Electron Density
|
|
Type of derivative : Magnetic Field (with GIAOs) (Direction=X)
|
|
Multiplicity : 1
|
|
Irrep : 0
|
|
Basis : AO
|
|
--------------
|
|
Nucleus 0C :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
266.628 5.140 5.971
|
|
4.338 262.745 -5.500
|
|
6.506 -6.356 229.247
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-216.949 9.183 -24.875
|
|
15.823 -319.037 45.252
|
|
-29.441 46.681 -90.859
|
|
|
|
Total shielding tensor (ppm):
|
|
49.679 14.323 -18.904
|
|
20.161 -56.292 39.752
|
|
-22.935 40.325 138.388
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 269.670 261.947 227.002 iso= 252.873
|
|
sPSO -222.680 -326.445 -77.720 iso= -208.948
|
|
--------------- --------------- ---------------
|
|
Total 46.990 -64.497 149.282 iso= 43.925
|
|
|
|
Orientation:
|
|
X 0.9234636 -0.3375707 -0.1823759
|
|
Y 0.3694920 0.9105063 0.1856177
|
|
Z 0.1033953 -0.2387977 0.9655491
|
|
|
|
--------------
|
|
Nucleus 1C :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
245.613 2.025 2.249
|
|
0.801 247.460 -3.964
|
|
3.059 -5.072 234.595
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-107.861 -0.510 -7.794
|
|
-3.044 -92.512 1.944
|
|
-4.745 4.304 -82.292
|
|
|
|
Total shielding tensor (ppm):
|
|
137.752 1.515 -5.545
|
|
-2.243 154.948 -2.020
|
|
-1.686 -0.768 152.302
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 246.253 232.980 248.435 iso= 242.556
|
|
sPSO -109.374 -80.483 -92.809 iso= -94.222
|
|
--------------- --------------- ---------------
|
|
Total 136.879 152.497 155.626 iso= 148.334
|
|
|
|
Orientation:
|
|
X -0.9734331 -0.2194803 -0.0652416
|
|
Y -0.0440996 0.4593088 -0.8871813
|
|
Z -0.2246849 0.8607345 0.4567853
|
|
|
|
--------------
|
|
Nucleus 2C :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
249.208 -0.494 -2.427
|
|
-1.439 247.073 -5.369
|
|
-2.408 -6.515 239.091
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-94.706 -1.872 -0.156
|
|
-0.290 -99.582 3.428
|
|
5.543 13.169 -86.529
|
|
|
|
Total shielding tensor (ppm):
|
|
154.502 -2.366 -2.583
|
|
-1.728 147.491 -1.941
|
|
3.135 6.654 152.562
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 250.001 236.028 249.343 iso= 245.124
|
|
sPSO -103.914 -82.680 -94.223 iso= -93.606
|
|
--------------- --------------- ---------------
|
|
Total 146.087 153.348 155.121 iso= 151.518
|
|
|
|
Orientation:
|
|
X 0.2273352 0.2850523 -0.9311627
|
|
Y 0.9062580 0.2880161 0.3094239
|
|
Z -0.3563918 0.9142166 0.1928547
|
|
|
|
--------------
|
|
Nucleus 3C :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
249.141 -0.416 -2.632
|
|
0.530 249.855 1.532
|
|
-3.007 2.613 236.297
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-94.746 2.199 -0.794
|
|
2.651 -103.036 2.229
|
|
5.662 -7.086 -82.807
|
|
|
|
Total shielding tensor (ppm):
|
|
154.395 1.783 -3.426
|
|
3.181 146.820 3.761
|
|
2.655 -4.473 153.490
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 249.999 235.907 249.387 iso= 245.098
|
|
sPSO -103.926 -82.538 -94.125 iso= -93.529
|
|
--------------- --------------- ---------------
|
|
Total 146.074 153.370 155.262 iso= 151.568
|
|
|
|
Orientation:
|
|
X 0.2787646 -0.2697446 0.9216985
|
|
Y -0.9592178 -0.0314216 0.2809163
|
|
Z -0.0468144 -0.9624191 -0.2675030
|
|
|
|
--------------
|
|
Nucleus 4C :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
245.736 -1.360 2.719
|
|
0.088 248.789 -0.820
|
|
2.960 0.332 233.037
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-107.888 -2.865 -7.376
|
|
0.476 -93.331 1.474
|
|
-5.087 -0.771 -81.284
|
|
|
|
Total shielding tensor (ppm):
|
|
137.848 -4.225 -4.657
|
|
0.564 155.458 0.654
|
|
-2.127 -0.439 151.753
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 246.243 232.894 248.426 iso= 242.521
|
|
sPSO -109.344 -80.440 -92.719 iso= -94.168
|
|
--------------- --------------- ---------------
|
|
Total 136.900 152.453 155.707 iso= 148.353
|
|
|
|
Orientation:
|
|
X 0.9724004 -0.2011365 -0.1182439
|
|
Y 0.0861340 -0.1615275 0.9831021
|
|
Z 0.2168373 0.9661537 0.1397447
|
|
|
|
--------------
|
|
Nucleus 5C :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
267.006 -2.735 7.291
|
|
-1.822 262.559 -5.584
|
|
7.490 -4.680 228.886
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-215.368 -10.382 -21.264
|
|
-18.142 -325.187 33.270
|
|
-23.331 31.617 -86.037
|
|
|
|
Total shielding tensor (ppm):
|
|
51.638 -13.117 -13.973
|
|
-19.964 -62.628 27.686
|
|
-15.841 26.938 142.849
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 269.642 261.907 226.902 iso= 252.817
|
|
sPSO -222.678 -326.345 -77.568 iso= -208.864
|
|
--------------- --------------- ---------------
|
|
Total 46.964 -64.438 149.334 iso= 43.953
|
|
|
|
Orientation:
|
|
X -0.9414223 0.2848129 -0.1805704
|
|
Y 0.2649314 0.9559289 0.1265357
|
|
Z -0.2086515 -0.0712847 0.9753887
|
|
|
|
--------------
|
|
Nucleus 6H :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
31.751 -5.595 3.172
|
|
-8.444 38.244 -5.426
|
|
3.984 -5.219 19.049
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-4.848 5.926 -2.652
|
|
9.254 -12.901 5.306
|
|
-3.708 4.957 4.654
|
|
|
|
Total shielding tensor (ppm):
|
|
26.903 0.331 0.520
|
|
0.810 25.342 -0.120
|
|
0.276 -0.262 23.703
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 17.464 42.924 28.655 iso= 29.681
|
|
sPSO 6.149 -17.709 -1.536 iso= -4.365
|
|
--------------- --------------- ---------------
|
|
Total 23.613 25.215 27.119 iso= 25.316
|
|
|
|
Orientation:
|
|
X -0.1468953 -0.2689813 -0.9518775
|
|
Y 0.1553555 0.9440998 -0.2907582
|
|
Z 0.9768759 -0.1905904 -0.0968961
|
|
|
|
--------------
|
|
Nucleus 7H :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
27.573 3.548 5.580
|
|
1.409 25.601 4.113
|
|
4.251 1.569 34.636
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
0.768 -2.696 -1.683
|
|
-0.121 1.801 -3.222
|
|
-0.170 -0.191 -3.501
|
|
|
|
Total shielding tensor (ppm):
|
|
28.340 0.852 3.897
|
|
1.288 27.402 0.891
|
|
4.081 1.379 31.135
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 25.107 24.756 37.947 iso= 29.270
|
|
sPSO 0.376 2.329 -3.637 iso= -0.311
|
|
--------------- --------------- ---------------
|
|
Total 25.482 27.085 34.310 iso= 28.959
|
|
|
|
Orientation:
|
|
X 0.8209029 0.0135101 0.5709079
|
|
Y -0.1367943 -0.9659624 0.2195540
|
|
Z -0.5544418 0.2583295 0.7911133
|
|
|
|
--------------
|
|
Nucleus 8H :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
38.187 0.089 -6.669
|
|
-1.733 23.796 1.072
|
|
-4.061 1.967 25.401
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-4.584 -2.143 4.586
|
|
-0.306 3.533 -1.383
|
|
1.159 -2.306 0.893
|
|
|
|
Total shielding tensor (ppm):
|
|
33.603 -2.054 -2.084
|
|
-2.038 27.329 -0.311
|
|
-2.902 -0.339 26.295
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 24.395 23.354 39.636 iso= 29.128
|
|
sPSO 0.686 3.954 -4.798 iso= -0.053
|
|
--------------- --------------- ---------------
|
|
Total 25.081 27.308 34.838 iso= 29.076
|
|
|
|
Orientation:
|
|
X 0.3418534 0.0901635 -0.9354180
|
|
Y 0.4360808 0.8665092 0.2428895
|
|
Z 0.8324481 -0.4909504 0.2569006
|
|
|
|
--------------
|
|
Nucleus 9H :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
24.832 0.650 -2.153
|
|
0.810 27.655 -0.990
|
|
-1.357 2.043 38.572
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
3.335 -1.057 0.325
|
|
-1.388 -1.426 -0.339
|
|
0.008 -3.409 -4.260
|
|
|
|
Total shielding tensor (ppm):
|
|
28.166 -0.408 -1.827
|
|
-0.578 26.230 -1.329
|
|
-1.350 -1.366 34.312
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 28.219 24.481 38.358 iso= 30.353
|
|
sPSO -2.463 3.606 -3.493 iso= -0.784
|
|
--------------- --------------- ---------------
|
|
Total 25.756 28.087 34.865 iso= 29.569
|
|
|
|
Orientation:
|
|
X 0.3237057 0.9214027 -0.2150157
|
|
Y 0.9237642 -0.3569246 -0.1387969
|
|
Z 0.2046322 0.1536944 0.9666973
|
|
|
|
--------------
|
|
Nucleus 10H :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
26.366 8.169 0.526
|
|
7.860 37.892 1.266
|
|
-1.338 -0.570 25.062
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
3.217 -4.812 -0.510
|
|
-4.757 -4.530 -1.965
|
|
1.474 0.243 0.162
|
|
|
|
Total shielding tensor (ppm):
|
|
29.584 3.357 0.016
|
|
3.103 33.362 -0.699
|
|
0.136 -0.327 25.224
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 25.199 22.199 41.922 iso= 29.773
|
|
sPSO -0.032 5.572 -6.691 iso= -0.384
|
|
--------------- --------------- ---------------
|
|
Total 25.167 27.771 35.231 iso= 29.390
|
|
|
|
Orientation:
|
|
X -0.0872316 -0.8651643 -0.4938434
|
|
Y 0.0996701 0.4856659 -0.8684437
|
|
Z 0.9911894 -0.1249772 0.0438656
|
|
|
|
--------------
|
|
Nucleus 11H :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
24.947 -1.498 -1.944
|
|
-1.366 28.344 4.366
|
|
-1.004 1.385 37.752
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
3.205 1.339 -0.065
|
|
1.531 -0.431 -0.945
|
|
-0.617 2.100 -5.088
|
|
|
|
Total shielding tensor (ppm):
|
|
28.152 -0.159 -2.009
|
|
0.165 27.912 3.421
|
|
-1.620 3.485 32.664
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 28.216 24.474 38.353 iso= 30.348
|
|
sPSO -2.461 3.631 -3.485 iso= -0.771
|
|
--------------- --------------- ---------------
|
|
Total 25.755 28.105 34.868 iso= 29.576
|
|
|
|
Orientation:
|
|
X -0.3723072 0.8988454 -0.2312234
|
|
Y 0.7878650 0.4377670 0.4331614
|
|
Z -0.4905671 0.0209037 0.8711527
|
|
|
|
--------------
|
|
Nucleus 12H :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
27.300 -8.094 3.431
|
|
-8.405 35.442 -4.878
|
|
1.465 -3.157 26.577
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
2.650 4.742 -2.260
|
|
5.339 -2.971 3.057
|
|
-0.241 0.967 -0.832
|
|
|
|
Total shielding tensor (ppm):
|
|
29.950 -3.352 1.171
|
|
-3.066 32.472 -1.821
|
|
1.224 -2.190 25.745
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 25.187 22.206 41.926 iso= 29.773
|
|
sPSO -0.022 5.564 -6.694 iso= -0.384
|
|
--------------- --------------- ---------------
|
|
Total 25.165 27.770 35.232 iso= 29.389
|
|
|
|
Orientation:
|
|
X -0.0902974 0.8358623 -0.5414616
|
|
Y 0.2233181 0.5468317 0.8069103
|
|
Z 0.9705542 -0.0480563 -0.2360406
|
|
|
|
--------------
|
|
Nucleus 13H :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
27.757 -1.363 6.546
|
|
0.195 24.728 -0.395
|
|
4.459 2.050 35.294
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
0.627 1.891 -2.583
|
|
-0.022 2.413 1.105
|
|
-0.149 -1.810 -3.946
|
|
|
|
Total shielding tensor (ppm):
|
|
28.383 0.528 3.963
|
|
0.174 27.141 0.711
|
|
4.310 0.240 31.348
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 25.087 24.755 37.936 iso= 29.259
|
|
sPSO 0.384 2.337 -3.627 iso= -0.302
|
|
--------------- --------------- ---------------
|
|
Total 25.471 27.092 34.309 iso= 28.957
|
|
|
|
Orientation:
|
|
X 0.8163353 0.0442518 0.5758806
|
|
Y -0.0027712 -0.9967491 0.0805205
|
|
Z -0.5775716 0.0673276 0.8135589
|
|
|
|
--------------
|
|
Nucleus 14H :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
38.133 -1.420 -6.374
|
|
1.167 22.977 -0.620
|
|
-4.459 -1.391 26.271
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-4.738 3.017 3.666
|
|
0.151 4.582 0.389
|
|
0.986 1.141 -0.008
|
|
|
|
Total shielding tensor (ppm):
|
|
33.396 1.597 -2.707
|
|
1.318 27.560 -0.231
|
|
-3.473 -0.250 26.263
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 24.394 23.351 39.636 iso= 29.127
|
|
sPSO 0.681 3.955 -4.800 iso= -0.055
|
|
--------------- --------------- ---------------
|
|
Total 25.075 27.306 34.837 iso= 29.073
|
|
|
|
Orientation:
|
|
X 0.3588735 0.1416948 0.9225684
|
|
Y -0.1239312 -0.9724252 0.1975607
|
|
Z 0.9251221 -0.1852343 -0.3314172
|
|
|
|
--------------
|
|
Nucleus 15H :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
30.939 5.825 1.151
|
|
8.780 40.331 -1.587
|
|
1.016 -1.768 17.791
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-3.985 -5.876 -0.559
|
|
-9.362 -15.083 1.203
|
|
-0.507 1.519 5.956
|
|
|
|
Total shielding tensor (ppm):
|
|
26.954 -0.051 0.592
|
|
-0.582 25.248 -0.384
|
|
0.509 -0.249 23.748
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 17.476 42.898 28.688 iso= 29.687
|
|
sPSO 6.137 -17.679 -1.570 iso= -4.371
|
|
--------------- --------------- ---------------
|
|
Total 23.613 25.219 27.117 iso= 25.316
|
|
|
|
Orientation:
|
|
X -0.1474273 0.2120693 -0.9660703
|
|
Y 0.1611058 0.9688477 0.1880934
|
|
Z 0.9758638 -0.1279094 -0.1770002
|
|
|
|
|
|
|
|
--------------------------------
|
|
CHEMICAL SHIELDING SUMMARY (ppm)
|
|
--------------------------------
|
|
|
|
|
|
Nucleus Element Isotropic Anisotropy
|
|
------- ------- ------------ ------------
|
|
0 C 43.925 158.035
|
|
1 C 148.334 10.938
|
|
2 C 151.518 5.404
|
|
3 C 151.568 5.540
|
|
4 C 148.353 11.031
|
|
5 C 43.953 158.071
|
|
6 H 25.316 2.705
|
|
7 H 28.959 8.026
|
|
8 H 29.076 8.644
|
|
9 H 29.569 7.943
|
|
10 H 29.390 8.762
|
|
11 H 29.576 7.938
|
|
12 H 29.389 8.764
|
|
13 H 28.957 8.027
|
|
14 H 29.073 8.646
|
|
15 H 25.316 2.702
|
|
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NMR shielding tensor and spin rotation calculation done in 1.7 sec
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Maximum memory used throughout the entire PROP-calculation: 71.3 MB
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SUGGESTED CITATIONS FOR THIS RUN
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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 ... 59.605 sec (= 0.993 min)
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Startup calculation ... 2.163 sec (= 0.036 min) 3.6 %
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SCF iterations ... 25.194 sec (= 0.420 min) 42.3 %
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Property integrals ... 25.404 sec (= 0.423 min) 42.6 %
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SCF Response ... 4.133 sec (= 0.069 min) 6.9 %
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Property calculations ... 2.711 sec (= 0.045 min) 4.5 %
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****ORCA TERMINATED NORMALLY****
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TOTAL RUN TIME: 0 days 0 hours 1 minutes 0 seconds 478 msec
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