1951 lines
82 KiB
Plaintext
1951 lines
82 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 11:20:03 2026
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* Host name: algochem-pc1
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* Process ID: 11669
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* Working dir.: /home/kilian/NMRProject/Butadien/Butadien
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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 1.846700 -0.240964 -0.073017
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C 0.633985 0.276284 0.227508
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C -0.634243 -0.276659 -0.227752
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C -1.846582 0.241242 0.073206
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H 2.777660 0.214768 0.296206
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H 1.942651 -1.141911 -0.701669
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H 0.574276 1.180580 0.860583
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H -0.574677 -1.180969 -0.860826
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H -2.777542 -0.214564 -0.296080
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H -1.942229 1.142192 0.701841
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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 3.489757 -0.455356 -0.137982
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1 C 6.0000 0 12.011 1.198058 0.522101 0.429928
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2 C 6.0000 0 12.011 -1.198546 -0.522810 -0.430389
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3 C 6.0000 0 12.011 -3.489534 0.455881 0.138339
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4 H 1.0000 0 1.008 5.249017 0.405853 0.559748
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5 H 1.0000 0 1.008 3.671078 -2.157899 -1.325962
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6 H 1.0000 0 1.008 1.085224 2.230973 1.626266
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7 H 1.0000 0 1.008 -1.085982 -2.231708 -1.626725
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8 H 1.0000 0 1.008 -5.248794 -0.405467 -0.559510
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9 H 1.0000 0 1.008 -3.670281 2.158430 1.326287
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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 1.352234609953 0.00000000 0.00000000
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C 2 1 0 1.456506055200 124.48640731 0.00000000
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C 3 2 1 1.352243696412 124.44962063 180.00193278
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H 1 2 3 1.100319863109 121.72071430 179.99864268
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H 1 2 3 1.102776236738 121.14663754 0.00000000
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H 2 1 3 1.105486488349 119.24918564 179.99912549
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H 3 2 1 1.105489653471 116.27181179 0.00000000
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H 4 3 2 1.100371655865 121.67967097 180.00069990
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H 4 3 2 1.102742587522 121.16777131 0.00000000
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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 2.555353081620 0.00000000 0.00000000
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C 2 1 0 2.752397556725 124.48640731 0.00000000
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C 3 2 1 2.555370252540 124.44962063 180.00193278
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H 1 2 3 2.079303200990 121.72071430 179.99864268
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H 1 2 3 2.083945074431 121.14663754 0.00000000
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H 2 1 3 2.089066707730 119.24918564 179.99912549
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H 3 2 1 2.089072688944 116.27181179 0.00000000
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H 4 3 2 2.079401075115 121.67967097 180.00069990
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H 4 3 2 2.083881486628 121.16777131 0.00000000
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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 4H basis set group => 2
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Atom 5H basis set group => 2
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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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---------------------------------
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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 4H basis set group => 2
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Atom 5H basis set group => 2
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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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---------------------------------
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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 4H basis set group => 2
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Atom 5H basis set group => 2
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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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----------------------------------
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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
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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 4H basis set group => 2
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Atom 5H basis set group => 2
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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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---------------------------------
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AUXILIARY/X 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 4H basis set group => 2
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Atom 5H basis set group => 2
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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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************************************************************
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* Program running with 10 parallel MPI-processes *
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* working on a common directory *
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************************************************************
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------------------------------------------------------------------------------
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ORCA STARTUP CALCULATIONS
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-- RI-GTO INTEGRALS CHOSEN --
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------------------------------------------------------------------------------
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------------------------------------------------------------------------------
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___
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/ \ - P O W E R E D B Y -
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/ \
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\ \/ | | | | / \ | | | | | | / /
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/ \ \ | |__| | / /\ \ | |_| | | |/ /
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\ / | | | | | | | | | |\ \ | | \ \
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\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
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- O R C A' S B I G F R I E N D -
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&
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- I N T E G R A L F E E D E R -
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v1 FN, 2020, v2 2021, v3 2022-2024
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------------------------------------------------------------------------------
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----------------------
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SHARK INTEGRAL PACKAGE
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----------------------
|
|
|
|
Number of atoms ... 10
|
|
Number of basis functions ... 486
|
|
Number of shells ... 146
|
|
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 ... 2126
|
|
# of shells in Aux-J ... 502
|
|
Maximum angular momentum in Aux-J ... 5
|
|
Auxiliary J/K fitting basis ... AVAILABLE
|
|
# of basis functions in Aux-JK ... 2126
|
|
# of shells in Aux-JK ... 502
|
|
Maximum angular momentum in Aux-JK ... 5
|
|
Auxiliary Correlation fitting basis ... AVAILABLE
|
|
# of basis functions in Aux-C ... 2126
|
|
# of shells in Aux-C ... 502
|
|
Maximum angular momentum in Aux-C ... 5
|
|
Auxiliary 'external' fitting basis ... NOT available
|
|
|
|
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 146
|
|
=> 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 ... 10731
|
|
Shell pairs after pre-screening ... 9693
|
|
Total number of primitive shell pairs ... 26829
|
|
Primitive shell pairs kept ... 19093
|
|
la=0 lb=0: 955 shell pairs
|
|
la=1 lb=0: 2280 shell pairs
|
|
la=1 lb=1: 1366 shell pairs
|
|
la=2 lb=0: 1154 shell pairs
|
|
la=2 lb=1: 1374 shell pairs
|
|
la=2 lb=2: 361 shell pairs
|
|
la=3 lb=0: 574 shell pairs
|
|
la=3 lb=1: 664 shell pairs
|
|
la=3 lb=2: 336 shell pairs
|
|
la=3 lb=3: 87 shell pairs
|
|
la=4 lb=0: 168 shell pairs
|
|
la=4 lb=1: 206 shell pairs
|
|
la=4 lb=2: 106 shell pairs
|
|
la=4 lb=3: 52 shell pairs
|
|
la=4 lb=4: 10 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 486 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 19.51
|
|
MB left = 4076.49
|
|
MB needed = 3.61
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec)
|
|
Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.1 sec)
|
|
Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.1 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 102.792109391748 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 2.422e-05
|
|
Time for diagonalization ... 0.018 sec
|
|
Threshold for overlap eigenvalues ... 1.000e-07
|
|
Number of eigenvalues below threshold ... 0
|
|
Time for construction of square roots ... 0.008 sec
|
|
Total time needed ... 0.027 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 ... 46242
|
|
Total number of batches ... 726
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 4624
|
|
Grids setup in 0.1 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 0.7 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 33.3 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 .... 2126
|
|
|
|
|
|
General Settings:
|
|
Integral files IntName .... orca_nmr
|
|
Hartree-Fock type HFTyp .... RHF
|
|
Total Charge Charge .... 0
|
|
Multiplicity Mult .... 1
|
|
Number of Electrons NEL .... 30
|
|
Basis Dimension Dim .... 486
|
|
Nuclear Repulsion ENuc .... 102.7921093917 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 ( 0.0 sec)
|
|
Making the grid ... done ( 0.0 sec)
|
|
Mapping shells ... done
|
|
Starting the XC term evaluation ... done ( 0.0 sec)
|
|
promolecular density results
|
|
# of electrons = 29.998959438
|
|
EX = -22.133793525
|
|
EC = -0.942470938
|
|
EX+EC = -23.076264463
|
|
Transforming the Hamiltonian ... done ( 0.0 sec)
|
|
Diagonalizing the Hamiltonian ... done ( 0.0 sec)
|
|
Back transforming the eigenvectors ... done ( 0.0 sec)
|
|
Now organizing SCF variables ... done
|
|
------------------
|
|
INITIAL GUESS DONE ( 0.2 sec)
|
|
------------------
|
|
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
|
|
Finished Guess after 0.6 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 30.7 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
|
|
-------------------------------------------------------------------------------------------
|
|
ORCA LEAN-SCF
|
|
memory conserving SCF solver
|
|
-------------------------------------------------------------------------------------------
|
|
|
|
----------------------------------------D-I-I-S--------------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
|
|
-------------------------------------------------------------------------------------------
|
|
*** Starting incremental Fock matrix formation ***
|
|
1 -155.9730037856684248 0.00e+00 1.12e-03 1.94e-02 1.37e-01 0.700 0.7
|
|
2 -156.0284641721552248 -5.55e-02 8.10e-04 1.12e-02 7.06e-02 0.700 0.7
|
|
***Turning on AO-DIIS***
|
|
3 -156.0504373349833145 -2.20e-02 4.92e-04 8.98e-03 2.51e-02 0.700 0.6
|
|
4 -156.0627177930184644 -1.23e-02 1.13e-03 2.65e-02 1.43e-02 0.000 0.6
|
|
5 -156.0895262072778564 -2.68e-02 1.21e-04 1.77e-03 5.63e-03 0.000 0.7
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
6 -156.0897395369240712 -2.13e-04 4.79e-05 5.34e-04 1.56e-03 0.6
|
|
*** Restarting incremental Fock matrix formation ***
|
|
7 -156.0897595783646352 -2.00e-05 3.90e-05 5.40e-04 3.25e-04 0.7
|
|
8 -156.0897577424911447 1.84e-06 1.52e-05 1.87e-04 7.17e-04 0.7
|
|
9 -156.0897617131121251 -3.97e-06 1.04e-05 1.16e-04 8.14e-05 0.8
|
|
10 -156.0897617918202513 -7.87e-08 2.15e-06 3.94e-05 4.52e-05 0.7
|
|
11 -156.0897618848597972 -9.30e-08 1.86e-06 2.59e-05 1.43e-05 0.7
|
|
12 -156.0897618063206664 7.85e-08 7.74e-07 1.06e-05 4.47e-06 0.9
|
|
13 -156.0897618854344273 -7.91e-08 3.11e-07 5.92e-06 4.17e-07 0.9
|
|
*** Gradient check signals convergence ***
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 13 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca_nmr.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -156.08976184877605 Eh -4247.41835 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 102.79210939174835 Eh 2797.11550 eV
|
|
Electronic Energy : -258.88187124052439 Eh -7044.53385 eV
|
|
One Electron Energy: -411.65489214778194 Eh -11201.69910 eV
|
|
Two Electron Energy: 152.77302090725755 Eh 4157.16525 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -311.24555674134206 Eh -8469.42218 eV
|
|
Kinetic Energy : 155.15579489256601 Eh 4222.00382 eV
|
|
Virial Ratio : 2.00601954285276
|
|
|
|
DFT components:
|
|
N(Alpha) : 15.000003734262 electrons
|
|
N(Beta) : 15.000003734262 electrons
|
|
N(Total) : 30.000007468524 electrons
|
|
E(X) : -22.936201985051 Eh
|
|
E(C) : -0.950787024826 Eh
|
|
E(XC) : -23.886989009877 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... 7.9114e-08 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 5.9214e-06 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 3.1133e-07 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 1.5626e-03 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 4.1719e-07 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 1.2429e-06 Tolerance : 1.0000e-05
|
|
|
|
|
|
----------------
|
|
ORBITAL ENERGIES
|
|
----------------
|
|
|
|
NO OCC E(Eh) E(eV)
|
|
0 2.0000 -10.001690 -272.1598
|
|
1 2.0000 -10.001449 -272.1533
|
|
2 2.0000 -9.994457 -271.9630
|
|
3 2.0000 -9.994434 -271.9624
|
|
4 2.0000 -0.747824 -20.3493
|
|
5 2.0000 -0.678228 -18.4555
|
|
6 2.0000 -0.559747 -15.2315
|
|
7 2.0000 -0.506797 -13.7906
|
|
8 2.0000 -0.424263 -11.5448
|
|
9 2.0000 -0.420421 -11.4402
|
|
10 2.0000 -0.354049 -9.6342
|
|
11 2.0000 -0.350199 -9.5294
|
|
12 2.0000 -0.312563 -8.5053
|
|
13 2.0000 -0.296267 -8.0618
|
|
14 2.0000 -0.213028 -5.7968
|
|
15 0.0000 -0.066163 -1.8004
|
|
16 0.0000 0.009378 0.2552
|
|
17 0.0000 0.012384 0.3370
|
|
18 0.0000 0.015998 0.4353
|
|
19 0.0000 0.016781 0.4566
|
|
20 0.0000 0.050726 1.3803
|
|
21 0.0000 0.053084 1.4445
|
|
22 0.0000 0.062779 1.7083
|
|
23 0.0000 0.078484 2.1357
|
|
24 0.0000 0.087647 2.3850
|
|
25 0.0000 0.093262 2.5378
|
|
*Only the first 10 virtual orbitals were printed.
|
|
|
|
********************************
|
|
* MULLIKEN POPULATION ANALYSIS *
|
|
********************************
|
|
|
|
-----------------------
|
|
MULLIKEN ATOMIC CHARGES
|
|
-----------------------
|
|
0 C : -0.253767
|
|
1 C : -0.049870
|
|
2 C : -0.049960
|
|
3 C : -0.253753
|
|
4 H : 0.115192
|
|
5 H : 0.101913
|
|
6 H : 0.086507
|
|
7 H : 0.086599
|
|
8 H : 0.115156
|
|
9 H : 0.101981
|
|
Sum of atomic charges: -0.0000000
|
|
|
|
--------------------------------
|
|
MULLIKEN REDUCED ORBITAL CHARGES
|
|
--------------------------------
|
|
0 C s : 3.241895 s : 3.241895
|
|
pz : 0.978401 p : 2.944563
|
|
px : 0.972541
|
|
py : 0.993621
|
|
dz2 : 0.004591 d : 0.061330
|
|
dxz : 0.014558
|
|
dyz : 0.008190
|
|
dx2y2 : 0.017776
|
|
dxy : 0.016216
|
|
f0 : 0.000837 f : 0.005521
|
|
f+1 : 0.000734
|
|
f-1 : 0.000238
|
|
f+2 : 0.000765
|
|
f-2 : 0.000764
|
|
f+3 : 0.001221
|
|
f-3 : 0.000963
|
|
g0 : 0.000031 g : 0.000458
|
|
g+1 : 0.000052
|
|
g-1 : 0.000008
|
|
g+2 : 0.000034
|
|
g-2 : 0.000030
|
|
g+3 : 0.000028
|
|
g-3 : 0.000094
|
|
g+4 : 0.000083
|
|
g-4 : 0.000097
|
|
|
|
1 C s : 3.166918 s : 3.166918
|
|
pz : 0.946699 p : 2.789342
|
|
px : 0.882879
|
|
py : 0.959764
|
|
dz2 : 0.007563 d : 0.084905
|
|
dxz : 0.025220
|
|
dyz : 0.007167
|
|
dx2y2 : 0.023492
|
|
dxy : 0.021463
|
|
f0 : 0.000987 f : 0.008110
|
|
f+1 : 0.001101
|
|
f-1 : 0.000401
|
|
f+2 : 0.001127
|
|
f-2 : 0.001050
|
|
f+3 : 0.002098
|
|
f-3 : 0.001346
|
|
g0 : 0.000050 g : 0.000594
|
|
g+1 : 0.000060
|
|
g-1 : 0.000011
|
|
g+2 : 0.000048
|
|
g-2 : 0.000037
|
|
g+3 : 0.000042
|
|
g-3 : 0.000117
|
|
g+4 : 0.000119
|
|
g-4 : 0.000111
|
|
|
|
2 C s : 3.166892 s : 3.166892
|
|
pz : 0.946689 p : 2.789457
|
|
px : 0.883025
|
|
py : 0.959743
|
|
dz2 : 0.007568 d : 0.084907
|
|
dxz : 0.025215
|
|
dyz : 0.007165
|
|
dx2y2 : 0.023497
|
|
dxy : 0.021461
|
|
f0 : 0.000986 f : 0.008110
|
|
f+1 : 0.001101
|
|
f-1 : 0.000401
|
|
f+2 : 0.001126
|
|
f-2 : 0.001052
|
|
f+3 : 0.002098
|
|
f-3 : 0.001346
|
|
g0 : 0.000050 g : 0.000594
|
|
g+1 : 0.000060
|
|
g-1 : 0.000011
|
|
g+2 : 0.000048
|
|
g-2 : 0.000037
|
|
g+3 : 0.000042
|
|
g-3 : 0.000117
|
|
g+4 : 0.000119
|
|
g-4 : 0.000111
|
|
|
|
3 C s : 3.241939 s : 3.241939
|
|
pz : 0.978346 p : 2.944502
|
|
px : 0.972596
|
|
py : 0.993559
|
|
dz2 : 0.004594 d : 0.061332
|
|
dxz : 0.014556
|
|
dyz : 0.008187
|
|
dx2y2 : 0.017778
|
|
dxy : 0.016217
|
|
f0 : 0.000837 f : 0.005522
|
|
f+1 : 0.000734
|
|
f-1 : 0.000238
|
|
f+2 : 0.000764
|
|
f-2 : 0.000766
|
|
f+3 : 0.001220
|
|
f-3 : 0.000963
|
|
g0 : 0.000031 g : 0.000458
|
|
g+1 : 0.000052
|
|
g-1 : 0.000008
|
|
g+2 : 0.000034
|
|
g-2 : 0.000030
|
|
g+3 : 0.000028
|
|
g-3 : 0.000095
|
|
g+4 : 0.000083
|
|
g-4 : 0.000097
|
|
|
|
4 H s : 0.834867 s : 0.834867
|
|
pz : 0.016009 p : 0.045344
|
|
px : 0.015710
|
|
py : 0.013625
|
|
dz2 : 0.000569 d : 0.004511
|
|
dxz : 0.001134
|
|
dyz : 0.000406
|
|
dx2y2 : 0.001237
|
|
dxy : 0.001166
|
|
f0 : 0.000015 f : 0.000087
|
|
f+1 : 0.000004
|
|
f-1 : 0.000001
|
|
f+2 : 0.000012
|
|
f-2 : 0.000018
|
|
f+3 : -0.000001
|
|
f-3 : 0.000037
|
|
|
|
5 H s : 0.847439 s : 0.847439
|
|
pz : 0.017481 p : 0.045956
|
|
px : 0.010990
|
|
py : 0.017485
|
|
dz2 : 0.000870 d : 0.004606
|
|
dxz : 0.000519
|
|
dyz : 0.001322
|
|
dx2y2 : 0.000873
|
|
dxy : 0.001022
|
|
f0 : 0.000014 f : 0.000087
|
|
f+1 : 0.000000
|
|
f-1 : 0.000010
|
|
f+2 : 0.000047
|
|
f-2 : 0.000001
|
|
f+3 : 0.000000
|
|
f-3 : 0.000015
|
|
|
|
6 H s : 0.861047 s : 0.861047
|
|
pz : 0.017921 p : 0.047051
|
|
px : 0.010189
|
|
py : 0.018941
|
|
dz2 : 0.000893 d : 0.005315
|
|
dxz : 0.000615
|
|
dyz : 0.001614
|
|
dx2y2 : 0.001038
|
|
dxy : 0.001154
|
|
f0 : 0.000013 f : 0.000080
|
|
f+1 : 0.000000
|
|
f-1 : 0.000009
|
|
f+2 : 0.000048
|
|
f-2 : -0.000003
|
|
f+3 : -0.000002
|
|
f-3 : 0.000016
|
|
|
|
7 H s : 0.860969 s : 0.860969
|
|
pz : 0.017918 p : 0.047038
|
|
px : 0.010183
|
|
py : 0.018937
|
|
dz2 : 0.000893 d : 0.005314
|
|
dxz : 0.000615
|
|
dyz : 0.001614
|
|
dx2y2 : 0.001038
|
|
dxy : 0.001154
|
|
f0 : 0.000013 f : 0.000080
|
|
f+1 : 0.000000
|
|
f-1 : 0.000009
|
|
f+2 : 0.000048
|
|
f-2 : -0.000003
|
|
f+3 : -0.000002
|
|
f-3 : 0.000016
|
|
|
|
8 H s : 0.834917 s : 0.834917
|
|
pz : 0.016007 p : 0.045331
|
|
px : 0.015701
|
|
py : 0.013623
|
|
dz2 : 0.000568 d : 0.004510
|
|
dxz : 0.001134
|
|
dyz : 0.000406
|
|
dx2y2 : 0.001236
|
|
dxy : 0.001166
|
|
f0 : 0.000015 f : 0.000087
|
|
f+1 : 0.000004
|
|
f-1 : 0.000001
|
|
f+2 : 0.000012
|
|
f-2 : 0.000018
|
|
f+3 : -0.000001
|
|
f-3 : 0.000037
|
|
|
|
9 H s : 0.847365 s : 0.847365
|
|
pz : 0.017482 p : 0.045960
|
|
px : 0.010991
|
|
py : 0.017488
|
|
dz2 : 0.000870 d : 0.004607
|
|
dxz : 0.000519
|
|
dyz : 0.001323
|
|
dx2y2 : 0.000873
|
|
dxy : 0.001022
|
|
f0 : 0.000014 f : 0.000087
|
|
f+1 : 0.000000
|
|
f-1 : 0.000010
|
|
f+2 : 0.000047
|
|
f-2 : 0.000000
|
|
f+3 : 0.000000
|
|
f-3 : 0.000015
|
|
|
|
|
|
|
|
*******************************
|
|
* LOEWDIN POPULATION ANALYSIS *
|
|
*******************************
|
|
|
|
----------------------
|
|
LOEWDIN ATOMIC CHARGES
|
|
----------------------
|
|
0 C : 0.235825
|
|
1 C : 0.032353
|
|
2 C : 0.032423
|
|
3 C : 0.235854
|
|
4 H : -0.099075
|
|
5 H : -0.096845
|
|
6 H : -0.072333
|
|
7 H : -0.072310
|
|
8 H : -0.099056
|
|
9 H : -0.096836
|
|
|
|
-------------------------------
|
|
LOEWDIN REDUCED ORBITAL CHARGES
|
|
-------------------------------
|
|
0 C s : 2.576703 s : 2.576703
|
|
pz : 0.846345 p : 2.784210
|
|
px : 1.019026
|
|
py : 0.918839
|
|
dz2 : 0.027266 d : 0.364018
|
|
dxz : 0.071279
|
|
dyz : 0.047872
|
|
dx2y2 : 0.119033
|
|
dxy : 0.098568
|
|
f0 : 0.004096 f : 0.036933
|
|
f+1 : 0.004872
|
|
f-1 : 0.000890
|
|
f+2 : 0.005007
|
|
f-2 : 0.005289
|
|
f+3 : 0.009214
|
|
f-3 : 0.007564
|
|
g0 : 0.000253 g : 0.002311
|
|
g+1 : 0.000372
|
|
g-1 : 0.000096
|
|
g+2 : 0.000144
|
|
g-2 : 0.000199
|
|
g+3 : 0.000151
|
|
g-3 : 0.000439
|
|
g+4 : 0.000321
|
|
g-4 : 0.000337
|
|
|
|
1 C s : 2.568362 s : 2.568362
|
|
pz : 0.843044 p : 2.777934
|
|
px : 1.021595
|
|
py : 0.913295
|
|
dz2 : 0.046305 d : 0.564829
|
|
dxz : 0.129110
|
|
dyz : 0.069199
|
|
dx2y2 : 0.174583
|
|
dxy : 0.145634
|
|
f0 : 0.004686 f : 0.053623
|
|
f+1 : 0.008539
|
|
f-1 : 0.001154
|
|
f+2 : 0.006749
|
|
f-2 : 0.007886
|
|
f+3 : 0.015641
|
|
f-3 : 0.008967
|
|
g0 : 0.000362 g : 0.002899
|
|
g+1 : 0.000379
|
|
g-1 : 0.000106
|
|
g+2 : 0.000193
|
|
g-2 : 0.000245
|
|
g+3 : 0.000246
|
|
g-3 : 0.000475
|
|
g+4 : 0.000520
|
|
g-4 : 0.000373
|
|
|
|
2 C s : 2.568372 s : 2.568372
|
|
pz : 0.843058 p : 2.777916
|
|
px : 1.021513
|
|
py : 0.913345
|
|
dz2 : 0.046305 d : 0.564767
|
|
dxz : 0.129065
|
|
dyz : 0.069218
|
|
dx2y2 : 0.174575
|
|
dxy : 0.145603
|
|
f0 : 0.004685 f : 0.053623
|
|
f+1 : 0.008540
|
|
f-1 : 0.001154
|
|
f+2 : 0.006744
|
|
f-2 : 0.007894
|
|
f+3 : 0.015642
|
|
f-3 : 0.008964
|
|
g0 : 0.000362 g : 0.002899
|
|
g+1 : 0.000379
|
|
g-1 : 0.000106
|
|
g+2 : 0.000193
|
|
g-2 : 0.000246
|
|
g+3 : 0.000246
|
|
g-3 : 0.000475
|
|
g+4 : 0.000520
|
|
g-4 : 0.000373
|
|
|
|
3 C s : 2.576706 s : 2.576706
|
|
pz : 0.846338 p : 2.784180
|
|
px : 1.018961
|
|
py : 0.918881
|
|
dz2 : 0.027277 d : 0.364015
|
|
dxz : 0.071253
|
|
dyz : 0.047891
|
|
dx2y2 : 0.119053
|
|
dxy : 0.098541
|
|
f0 : 0.004096 f : 0.036934
|
|
f+1 : 0.004873
|
|
f-1 : 0.000890
|
|
f+2 : 0.005004
|
|
f-2 : 0.005296
|
|
f+3 : 0.009214
|
|
f-3 : 0.007561
|
|
g0 : 0.000253 g : 0.002311
|
|
g+1 : 0.000372
|
|
g-1 : 0.000096
|
|
g+2 : 0.000144
|
|
g-2 : 0.000199
|
|
g+3 : 0.000151
|
|
g-3 : 0.000440
|
|
g+4 : 0.000321
|
|
g-4 : 0.000336
|
|
|
|
4 H s : 0.793983 s : 0.793983
|
|
pz : 0.071845 p : 0.241819
|
|
px : 0.097220
|
|
py : 0.072755
|
|
dz2 : 0.007800 d : 0.061637
|
|
dxz : 0.015071
|
|
dyz : 0.005511
|
|
dx2y2 : 0.017671
|
|
dxy : 0.015585
|
|
f0 : 0.000127 f : 0.001636
|
|
f+1 : 0.000281
|
|
f-1 : 0.000065
|
|
f+2 : 0.000222
|
|
f-2 : 0.000238
|
|
f+3 : 0.000401
|
|
f-3 : 0.000301
|
|
|
|
5 H s : 0.791623 s : 0.791623
|
|
pz : 0.084044 p : 0.241867
|
|
px : 0.054534
|
|
py : 0.103289
|
|
dz2 : 0.012237 d : 0.061731
|
|
dxz : 0.007373
|
|
dyz : 0.015883
|
|
dx2y2 : 0.011471
|
|
dxy : 0.014768
|
|
f0 : 0.000124 f : 0.001624
|
|
f+1 : 0.000028
|
|
f-1 : 0.000437
|
|
f+2 : 0.000287
|
|
f-2 : 0.000317
|
|
f+3 : 0.000247
|
|
f-3 : 0.000184
|
|
|
|
6 H s : 0.776383 s : 0.776383
|
|
pz : 0.079856 p : 0.231325
|
|
px : 0.049705
|
|
py : 0.101764
|
|
dz2 : 0.011977 d : 0.062964
|
|
dxz : 0.007468
|
|
dyz : 0.016782
|
|
dx2y2 : 0.011821
|
|
dxy : 0.014916
|
|
f0 : 0.000129 f : 0.001661
|
|
f+1 : 0.000025
|
|
f-1 : 0.000431
|
|
f+2 : 0.000306
|
|
f-2 : 0.000328
|
|
f+3 : 0.000256
|
|
f-3 : 0.000186
|
|
|
|
7 H s : 0.776409 s : 0.776409
|
|
pz : 0.079848 p : 0.231286
|
|
px : 0.049686
|
|
py : 0.101752
|
|
dz2 : 0.011975 d : 0.062954
|
|
dxz : 0.007466
|
|
dyz : 0.016781
|
|
dx2y2 : 0.011820
|
|
dxy : 0.014912
|
|
f0 : 0.000129 f : 0.001661
|
|
f+1 : 0.000025
|
|
f-1 : 0.000431
|
|
f+2 : 0.000306
|
|
f-2 : 0.000328
|
|
f+3 : 0.000256
|
|
f-3 : 0.000186
|
|
|
|
8 H s : 0.793971 s : 0.793971
|
|
pz : 0.071836 p : 0.241814
|
|
px : 0.097236
|
|
py : 0.072742
|
|
dz2 : 0.007801 d : 0.061636
|
|
dxz : 0.015069
|
|
dyz : 0.005510
|
|
dx2y2 : 0.017672
|
|
dxy : 0.015583
|
|
f0 : 0.000127 f : 0.001635
|
|
f+1 : 0.000281
|
|
f-1 : 0.000065
|
|
f+2 : 0.000222
|
|
f-2 : 0.000238
|
|
f+3 : 0.000401
|
|
f-3 : 0.000301
|
|
|
|
9 H s : 0.791628 s : 0.791628
|
|
pz : 0.084039 p : 0.241853
|
|
px : 0.054531
|
|
py : 0.103283
|
|
dz2 : 0.012237 d : 0.061730
|
|
dxz : 0.007371
|
|
dyz : 0.015885
|
|
dx2y2 : 0.011472
|
|
dxy : 0.014766
|
|
f0 : 0.000124 f : 0.001625
|
|
f+1 : 0.000028
|
|
f-1 : 0.000437
|
|
f+2 : 0.000287
|
|
f-2 : 0.000317
|
|
f+3 : 0.000247
|
|
f-3 : 0.000184
|
|
|
|
|
|
|
|
*****************************
|
|
* 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 6.2538 6.0000 -0.2538 3.9035 3.9035 -0.0000
|
|
1 C 6.0499 6.0000 -0.0499 3.8650 3.8650 -0.0000
|
|
2 C 6.0500 6.0000 -0.0500 3.8650 3.8650 -0.0000
|
|
3 C 6.2538 6.0000 -0.2538 3.9036 3.9036 0.0000
|
|
4 H 0.8848 1.0000 0.1152 1.0326 1.0326 -0.0000
|
|
5 H 0.8981 1.0000 0.1019 1.0401 1.0401 -0.0000
|
|
6 H 0.9135 1.0000 0.0865 1.0304 1.0304 -0.0000
|
|
7 H 0.9134 1.0000 0.0866 1.0304 1.0304 -0.0000
|
|
8 H 0.8848 1.0000 0.1152 1.0326 1.0326 0.0000
|
|
9 H 0.8980 1.0000 0.1020 1.0401 1.0401 0.0000
|
|
|
|
Mayer bond orders larger than 0.100000
|
|
B( 0-C , 1-C ) : 1.7281 B( 0-C , 3-C ) : 0.1218 B( 0-C , 4-H ) : 1.0054
|
|
B( 0-C , 5-H ) : 1.0088 B( 1-C , 2-C ) : 1.0817 B( 1-C , 6-H ) : 1.0142
|
|
B( 2-C , 3-C ) : 1.7281 B( 2-C , 7-H ) : 1.0142 B( 3-C , 8-H ) : 1.0054
|
|
B( 3-C , 9-H ) : 1.0087
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 10 sec
|
|
|
|
Total time .... 10.157 sec
|
|
Sum of individual times .... 9.708 sec ( 95.6%)
|
|
|
|
SCF preparation .... 0.421 sec ( 4.1%)
|
|
Fock matrix formation .... 8.406 sec ( 82.8%)
|
|
Startup .... 0.013 sec ( 0.2% of F)
|
|
Split-RI-J .... 4.711 sec ( 56.0% of F)
|
|
XC integration .... 3.979 sec ( 47.3% of F)
|
|
XC Preparation .... 0.000 sec ( 0.0% of XC)
|
|
Basis function eval. .... 0.329 sec ( 8.3% of XC)
|
|
Density eval. .... 1.067 sec ( 26.8% of XC)
|
|
XC-Functional eval. .... 0.048 sec ( 1.2% of XC)
|
|
XC-Potential eval. .... 1.690 sec ( 42.5% of XC)
|
|
Diagonalization .... 0.000 sec ( 0.0%)
|
|
Density matrix formation .... 0.070 sec ( 0.7%)
|
|
Total Energy calculation .... 0.034 sec ( 0.3%)
|
|
Population analysis .... 0.035 sec ( 0.3%)
|
|
Orbital Transformation .... 0.093 sec ( 0.9%)
|
|
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
|
|
DIIS solution .... 0.346 sec ( 3.4%)
|
|
SOSCF solution .... 0.303 sec ( 3.0%)
|
|
Finished LeanSCF after 10.2 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 35.5 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA PROPERTY INTEGRAL CALCULATIONS
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_nmr.gbw
|
|
Number of atoms ... 10
|
|
Number of basis functions ... 486
|
|
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 ( 10 nuclei)
|
|
|
|
Tau option for meta-GGA DFT with GIAOs ... Dobson
|
|
Choice of electric origin ... Center of mass
|
|
Position of electric origin ... ( -0.0001, -0.0000, -0.0000)
|
|
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 ( 0.0 sec)
|
|
Calculating G(B)[P] ... (RI-J: SHARK-ok) (copy J to G-ok) => dG/dB done ( 2.3 sec)
|
|
DFT XC-terms ... done ( 6.3 sec)
|
|
Extracting occupied and virtual blocks ...
|
|
Operator 0 NO= 15 NV= 471
|
|
Transforming and RHS contribution ... done
|
|
Adding eps_i * S(B)_ai terms ... done
|
|
Projecting overlap derivatives ... done ( 0.0 sec)
|
|
Recalculating density on grid ... done ( 0.2 sec)
|
|
Calculating the xc-kernel ... done ( 0.0 sec)
|
|
Building VXC[dS/dB_ij] ... done ( 1.2 sec)
|
|
Transforming to MO basis ... done
|
|
Summing VXC[dS/dB_ij] into RHS contribs.... done
|
|
GIAO Right hand sides done ( 10.1 sec)
|
|
|
|
|
|
Property integrals calculated in 10.1 sec
|
|
|
|
Maximum memory used throughout the entire PROPINT-calculation: 69.9 MB
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -156.089761848776
|
|
------------------------- --------------------
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
ORCA SCF RESPONSE CALCULATION
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_nmr.gbw
|
|
Number of atoms ... 10
|
|
Number of basis functions ... 486
|
|
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 ... -0.000054 -0.000037 -0.000021
|
|
Choice of magnetic origin ... GIAO
|
|
Position of magnetic origin ... 0.000000 0.000000 0.000000
|
|
Nuclear geometric perturbations ... NO ( 30 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 ... 486
|
|
Dimension of the CPSCF-problem ... 7065
|
|
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 = 7.7837e-02 ( 0.2 sec 0/ 3 done)
|
|
ITERATION 1: ||err||_max = 8.2840e-04 ( 0.3 sec 0/ 3 done)
|
|
ITERATION 2: ||err||_max = 1.1939e-05 ( 0.3 sec 3/ 3 done)
|
|
|
|
CP-SCF equations solved in 0.8 sec
|
|
Response densities calculated in 0.0 sec
|
|
|
|
Maximum memory used throughout the entire SCFRESP-calculation: 44.9 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA PROPERTY CALCULATIONS
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_nmr.gbw
|
|
Number of atoms ... 10
|
|
Number of basis functions ... 486
|
|
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 ... -0.000054 -0.000037 -0.000021
|
|
|
|
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 ( 10 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 : -156.0897618487760496 Eh
|
|
Basis : AO
|
|
X Y Z
|
|
Electronic contribution: -0.000448323 -0.000188176 -0.000121092
|
|
Nuclear contribution : 0.000290815 0.000201237 0.000114576
|
|
-----------------------------------------
|
|
Total Dipole Moment : -0.000157508 0.000013061 -0.000006516
|
|
-----------------------------------------
|
|
Magnitude (a.u.) : 0.000158183
|
|
Magnitude (Debye) : 0.000402070
|
|
|
|
|
|
|
|
--------------------
|
|
Rotational spectrum
|
|
--------------------
|
|
|
|
Rotational constants in cm-1: 1.387982 0.145252 0.131491
|
|
Rotational constants in MHz : 41610.647259 4354.533621 3942.004776
|
|
|
|
Dipole components along the rotational axes:
|
|
x,y,z [a.u.] : -0.000158 -0.000003 -0.000006
|
|
x,y,z [Debye]: -0.000402 -0.000009 -0.000016
|
|
|
|
|
|
|
|
Dipole moment calculation done in 0.0 sec
|
|
GIAO: Analytic para- and diamagnetic shielding integrals (SHARK) ... done ( 0.3 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) :
|
|
268.123 -5.091 -1.997
|
|
-4.922 251.632 9.480
|
|
-1.858 9.468 244.352
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-230.154 -30.076 -28.704
|
|
-31.204 -211.122 -89.805
|
|
-29.618 -89.741 -150.403
|
|
|
|
Total shielding tensor (ppm):
|
|
37.969 -35.166 -30.701
|
|
-36.126 40.510 -80.325
|
|
-31.476 -80.273 93.949
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 256.038 270.280 237.789 iso= 254.702
|
|
sPSO -300.307 -205.629 -85.743 iso= -197.227
|
|
--------------- --------------- ---------------
|
|
Total -44.270 64.651 152.046 iso= 57.476
|
|
|
|
Orientation:
|
|
X 0.4705354 0.8813122 -0.0434207
|
|
Y 0.7098391 -0.4072979 -0.5746624
|
|
Z 0.5241421 -0.2395773 0.8172379
|
|
|
|
--------------
|
|
Nucleus 1C :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
270.023 -0.671 1.219
|
|
-1.155 249.259 8.093
|
|
0.884 8.121 243.431
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-239.918 -24.927 -24.941
|
|
-20.310 -245.890 -104.923
|
|
-21.676 -105.174 -173.342
|
|
|
|
Total shielding tensor (ppm):
|
|
30.105 -25.598 -23.722
|
|
-21.464 3.369 -96.831
|
|
-20.792 -97.053 70.089
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 269.390 255.651 237.671 iso= 254.238
|
|
sPSO -230.292 -330.628 -98.231 iso= -219.717
|
|
--------------- --------------- ---------------
|
|
Total 39.099 -74.976 139.441 iso= 34.521
|
|
|
|
Orientation:
|
|
X 0.9738830 0.2230202 -0.0425893
|
|
Y -0.2064609 0.7917992 -0.5748287
|
|
Z -0.0944763 0.5686089 0.8171647
|
|
|
|
--------------
|
|
Nucleus 2C :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
270.017 -0.671 1.219
|
|
-1.156 249.272 8.089
|
|
0.883 8.117 243.445
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-239.915 -24.911 -24.933
|
|
-20.327 -245.904 -104.936
|
|
-21.692 -105.184 -173.340
|
|
|
|
Total shielding tensor (ppm):
|
|
30.102 -25.582 -23.715
|
|
-21.484 3.368 -96.846
|
|
-20.809 -97.067 70.105
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 269.382 255.664 237.688 iso= 254.245
|
|
sPSO -230.275 -330.661 -98.223 iso= -219.720
|
|
--------------- --------------- ---------------
|
|
Total 39.107 -74.997 139.465 iso= 34.525
|
|
|
|
Orientation:
|
|
X 0.9737429 0.2236275 -0.0426083
|
|
Y -0.2069673 0.7916787 -0.5748125
|
|
Z -0.0948118 0.5685381 0.8171751
|
|
|
|
--------------
|
|
Nucleus 3C :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
268.119 -5.093 -1.998
|
|
-4.925 251.632 9.482
|
|
-1.859 9.470 244.349
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-230.145 -30.066 -28.699
|
|
-31.212 -211.165 -89.823
|
|
-29.625 -89.757 -150.426
|
|
|
|
Total shielding tensor (ppm):
|
|
37.973 -35.159 -30.697
|
|
-36.137 40.468 -80.340
|
|
-31.484 -80.287 93.923
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 256.033 270.281 237.785 iso= 254.700
|
|
sPSO -300.338 -205.641 -85.757 iso= -197.245
|
|
--------------- --------------- ---------------
|
|
Total -44.305 64.641 152.029 iso= 57.455
|
|
|
|
Orientation:
|
|
X 0.4698211 0.8816923 -0.0434377
|
|
Y 0.7101760 -0.4067370 -0.5746434
|
|
Z 0.5243264 -0.2391312 0.8172504
|
|
|
|
--------------
|
|
Nucleus 4H :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
38.898 4.305 4.057
|
|
4.366 25.364 4.573
|
|
4.104 4.569 22.615
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-10.995 -5.235 -4.567
|
|
-6.505 -0.307 -4.763
|
|
-5.469 -4.695 2.394
|
|
|
|
Total shielding tensor (ppm):
|
|
27.903 -0.930 -0.510
|
|
-2.139 25.057 -0.190
|
|
-1.365 -0.126 25.009
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 34.875 19.187 32.815 iso= 28.959
|
|
sPSO -10.818 5.982 -4.071 iso= -2.969
|
|
--------------- --------------- ---------------
|
|
Total 24.056 25.169 28.744 iso= 25.990
|
|
|
|
Orientation:
|
|
X 0.4094149 -0.0423668 -0.9113641
|
|
Y 0.7362585 -0.5745816 0.3574624
|
|
Z 0.5387976 0.8173500 0.2040493
|
|
|
|
--------------
|
|
Nucleus 5H :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
28.827 -2.997 -1.851
|
|
-2.823 34.636 7.392
|
|
-1.728 7.383 29.019
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-0.771 0.267 0.067
|
|
2.350 -9.939 -7.944
|
|
1.510 -8.050 -4.060
|
|
|
|
Total shielding tensor (ppm):
|
|
28.056 -2.730 -1.784
|
|
-0.473 24.697 -0.552
|
|
-0.218 -0.667 24.959
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 35.452 23.917 33.113 iso= 30.827
|
|
sPSO -12.009 1.525 -4.286 iso= -4.924
|
|
--------------- --------------- ---------------
|
|
Total 23.443 25.442 28.827 iso= 25.904
|
|
|
|
Orientation:
|
|
X -0.4018548 -0.0418931 -0.9147446
|
|
Y -0.7373964 -0.5774709 0.3503910
|
|
Z -0.5429174 0.8153357 0.2011676
|
|
|
|
--------------
|
|
Nucleus 6H :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
28.954 0.101 0.154
|
|
-0.253 36.390 6.326
|
|
-0.094 6.345 31.840
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-1.092 -0.940 -0.548
|
|
-0.681 -13.644 -7.336
|
|
-0.359 -7.347 -8.461
|
|
|
|
Total shielding tensor (ppm):
|
|
27.862 -0.839 -0.395
|
|
-0.935 22.746 -1.010
|
|
-0.453 -1.002 23.378
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 40.536 27.380 29.269 iso= 32.395
|
|
sPSO -18.683 -3.272 -1.243 iso= -7.733
|
|
--------------- --------------- ---------------
|
|
Total 21.852 24.109 28.026 iso= 24.662
|
|
|
|
Orientation:
|
|
X 0.1579149 -0.0435497 -0.9864919
|
|
Y 0.8035795 -0.5749254 0.1540155
|
|
Z 0.5738665 0.8170461 0.0557936
|
|
|
|
--------------
|
|
Nucleus 7H :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
28.948 0.103 0.155
|
|
-0.251 36.389 6.329
|
|
-0.093 6.348 31.835
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-1.091 -0.940 -0.549
|
|
-0.681 -13.643 -7.341
|
|
-0.359 -7.352 -8.456
|
|
|
|
Total shielding tensor (ppm):
|
|
27.858 -0.837 -0.393
|
|
-0.932 22.746 -1.011
|
|
-0.451 -1.004 23.379
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 40.538 27.373 29.261 iso= 32.391
|
|
sPSO -18.686 -3.263 -1.240 iso= -7.730
|
|
--------------- --------------- ---------------
|
|
Total 21.852 24.111 28.021 iso= 24.661
|
|
|
|
Orientation:
|
|
X 0.1575780 -0.0435597 -0.9865453
|
|
Y 0.8036259 -0.5749326 0.1537463
|
|
Z 0.5738942 0.8170404 0.0555910
|
|
|
|
--------------
|
|
Nucleus 8H :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
38.899 4.303 4.057
|
|
4.364 25.360 4.576
|
|
4.104 4.572 22.608
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-10.991 -5.233 -4.566
|
|
-6.506 -0.305 -4.766
|
|
-5.470 -4.698 2.398
|
|
|
|
Total shielding tensor (ppm):
|
|
27.908 -0.930 -0.509
|
|
-2.141 25.055 -0.190
|
|
-1.366 -0.126 25.007
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 34.864 19.178 32.825 iso= 28.956
|
|
sPSO -10.809 5.988 -4.077 iso= -2.966
|
|
--------------- --------------- ---------------
|
|
Total 24.054 25.166 28.749 iso= 25.990
|
|
|
|
Orientation:
|
|
X 0.4089038 -0.0423732 -0.9115932
|
|
Y 0.7364872 -0.5745360 0.3570643
|
|
Z 0.5388731 0.8173817 0.2037227
|
|
|
|
--------------
|
|
Nucleus 9H :
|
|
--------------
|
|
|
|
Diamagnetic contribution to the shielding tensor (ppm) :
|
|
28.825 -2.994 -1.849
|
|
-2.819 34.637 7.391
|
|
-1.725 7.382 29.021
|
|
|
|
Paramagnetic contribution to the shielding tensor (ppm):
|
|
-0.771 0.265 0.066
|
|
2.348 -9.945 -7.946
|
|
1.508 -8.052 -4.064
|
|
|
|
Total shielding tensor (ppm):
|
|
28.053 -2.729 -1.783
|
|
-0.472 24.692 -0.555
|
|
-0.217 -0.670 24.957
|
|
|
|
|
|
Diagonalized sT*s matrix:
|
|
|
|
sDSO 35.460 23.919 33.103 iso= 30.828
|
|
sPSO -12.022 1.522 -4.280 iso= -4.927
|
|
--------------- --------------- ---------------
|
|
Total 23.438 25.442 28.823 iso= 25.901
|
|
|
|
Orientation:
|
|
X -0.4014635 -0.0418990 -0.9149161
|
|
Y -0.7375606 -0.5774471 0.3500847
|
|
Z -0.5429838 0.8153523 0.2009209
|
|
|
|
|
|
|
|
--------------------------------
|
|
CHEMICAL SHIELDING SUMMARY (ppm)
|
|
--------------------------------
|
|
|
|
|
|
Nucleus Element Isotropic Anisotropy
|
|
------- ------- ------------ ------------
|
|
0 C 57.476 141.855
|
|
1 C 34.521 157.379
|
|
2 C 34.525 157.410
|
|
3 C 57.455 141.861
|
|
4 H 25.990 4.132
|
|
5 H 25.904 4.385
|
|
6 H 24.662 5.045
|
|
7 H 24.661 5.040
|
|
8 H 25.990 4.138
|
|
9 H 25.901 4.383
|
|
|
|
|
|
NMR shielding tensor and spin rotation calculation done in 0.3 sec
|
|
|
|
Maximum memory used throughout the entire PROP-calculation: 36.4 MB
|
|
|
|
--------------------------------
|
|
SUGGESTED CITATIONS FOR THIS RUN
|
|
--------------------------------
|
|
|
|
Below you find a list of papers that are relevant to this ORCA run
|
|
We neither can nor want to force you to cite these papers, but we appreciate if you do
|
|
You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
|
|
The only thing we kindly ask in return is that you cite our papers,
|
|
We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.
|
|
|
|
Please note that relegating all ORCA citations to the supporting information does *not* help us.
|
|
SI sections are not indexed - citations you put there will not count into any citation statistics
|
|
But we need these citations in order to attract the funding resources that allow us to do what we are doing
|
|
|
|
Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper
|
|
|
|
In addition to the list printed below, the program has created the file orca_nmr.bibtex that contains the list in bibtex format
|
|
You can import this file easily into all common literature databanks and citation aid programs
|
|
|
|
|
|
List of essential papers. We consider these as the minimum necessary citations
|
|
|
|
1. Neese, F.
|
|
Software update: the ORCA program system, version 6.0
|
|
WIRES Comput. Molec. Sci. 2025 15(1), e70019
|
|
doi.org/10.1002/wcms.7019
|
|
|
|
List of papers to cite with high priority. The work reported in these papers was absolutely
|
|
necessary for this run to complete.
|
|
Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers
|
|
Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything.
|
|
Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited
|
|
|
|
1. Neese, F.
|
|
An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
|
|
J. Comp. Chem. 2003 24(14), 1740-1747
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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 ... 25.897 sec (= 0.432 min)
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Startup calculation ... 1.279 sec (= 0.021 min) 4.9 %
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SCF iterations ... 11.216 sec (= 0.187 min) 43.3 %
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Property integrals ... 10.809 sec (= 0.180 min) 41.7 %
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SCF Response ... 1.744 sec (= 0.029 min) 6.7 %
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Property calculations ... 0.848 sec (= 0.014 min) 3.3 %
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****ORCA TERMINATED NORMALLY****
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TOTAL RUN TIME: 0 days 0 hours 0 minutes 26 seconds 718 msec
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