1675 lines
75 KiB
Plaintext
1675 lines
75 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 11:20:59 2026
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* Host name: algochem-pc1
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* Process ID: 13396
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* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,0}
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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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================================================================================
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----- Orbital basis set information -----
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Your calculation utilizes the basis: pcJ-3
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F. Jensen, Theor. Chem. Acc. 126, 371 (2010).
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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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================================================================================
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INPUT FILE
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================================================================================
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NAME = orca_sscc.inp
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| 1> ! PBE pcJ-3 autoaux tightscf
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| 2>
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| 3> *xyzfile 0 1 orca_opt.xyz
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| 4>
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| 5> %PAL NPROCS 10 END
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| 6>
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| 7> %eprnmr
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| 8> Nuclei = all H {ssall}
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| 9> end
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| 10>
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| 11> ****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 0.669546 -0.025845 -0.014868
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C -0.669828 0.025287 0.014881
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H 1.213458 -0.984808 -0.017445
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H 1.284394 0.888921 -0.038086
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H -1.211962 0.985303 0.017406
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H -1.285608 -0.888858 0.038113
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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 1.265259 -0.048840 -0.028096
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1 C 6.0000 0 12.011 -1.265791 0.047786 0.028121
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2 H 1.0000 0 1.008 2.293103 -1.861017 -0.032966
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3 H 1.0000 0 1.008 2.427153 1.679817 -0.071972
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4 H 1.0000 0 1.008 -2.290276 1.861953 0.032893
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5 H 1.0000 0 1.008 -2.429447 -1.679698 0.072023
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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 1.340679751582 0.00000000 0.00000000
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H 1 2 0 1.102477636980 121.74230675 0.00000000
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H 1 2 3 1.102440008973 121.73514641 179.99650350
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H 2 1 3 1.102518194787 121.63490351 180.00007043
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H 2 1 3 1.102445379712 121.79335541 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 2.533517563783 0.00000000 0.00000000
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H 1 2 0 2.083380802666 121.74230675 0.00000000
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H 1 2 3 2.083309696036 121.73514641 179.99650350
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H 2 1 3 2.083457445813 121.63490351 180.00007043
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H 2 1 3 2.083319845263 121.79335541 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 : 16s10p5d3f1g contracted to 9s7p5d3f1g pattern {631111111/3211111/11111/111/1}
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Group 2 Type H : 11s5p3d1f contracted to 6s5p3d1f pattern {431111/11111/111/1}
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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 2H basis set group => 2
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Atom 3H basis set group => 2
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Atom 4H basis set group => 2
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Atom 5H 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 : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
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Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
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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 2H basis set group => 2
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Atom 3H basis set group => 2
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Atom 4H basis set group => 2
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Atom 5H 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 : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
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Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
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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 2H basis set group => 2
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Atom 3H basis set group => 2
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Atom 4H basis set group => 2
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Atom 5H 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 : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
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Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
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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 2H basis set group => 2
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Atom 3H basis set group => 2
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Atom 4H basis set group => 2
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Atom 5H 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 : 24s21p20d12f12g6h contracted to 24s21p20d12f12g6h pattern {111111111111111111111111/111111111111111111111/11111111111111111111/111111111111/111111111111/111111}
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Group 2 Type H : 20s11p9d8f6g contracted to 20s11p9d8f6g pattern {11111111111111111111/11111111111/111111111/11111111/111111}
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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 2H basis set group => 2
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Atom 3H basis set group => 2
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Atom 4H basis set group => 2
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Atom 5H 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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| | | | __ | / /__\ \ | / | \
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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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----------------------
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Number of atoms ... 6
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Number of basis functions ... 342
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Number of shells ... 110
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Maximum angular momentum ... 4
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Integral batch strategy ... SHARK/LIBINT Hybrid
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RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
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Printlevel ... 1
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Contraction scheme used ... SEGMENTED contraction
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Prescreening option ... SCHWARTZ
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Thresh ... 2.500e-11
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Tcut ... 2.500e-12
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Tpresel ... 2.500e-12
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Coulomb Range Separation ... NOT USED
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Exchange Range Separation ... NOT USED
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Multipole approximations ... NOT USED
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Finite Nucleus Model ... NOT USED
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CABS basis ... NOT available
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Auxiliary Coulomb fitting basis ... AVAILABLE
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# of basis functions in Aux-J ... 1722
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# of shells in Aux-J ... 406
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Maximum angular momentum in Aux-J ... 5
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Auxiliary J/K fitting basis ... AVAILABLE
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# of basis functions in Aux-JK ... 1722
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# of shells in Aux-JK ... 406
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Maximum angular momentum in Aux-JK ... 5
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Auxiliary Correlation fitting basis ... AVAILABLE
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# of basis functions in Aux-C ... 1722
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# of shells in Aux-C ... 406
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Maximum angular momentum in Aux-C ... 5
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Auxiliary 'external' fitting basis ... NOT available
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Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 110
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=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
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Shell pair information
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Shell pair cut-off parameter TPreSel ... 2.5e-12
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Total number of shell pairs ... 6105
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Shell pairs after pre-screening ... 5536
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Total number of primitive shell pairs ... 11405
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Primitive shell pairs kept ... 8952
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la=0 lb=0: 810 shell pairs
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la=1 lb=0: 1288 shell pairs
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la=1 lb=1: 538 shell pairs
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la=2 lb=0: 826 shell pairs
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la=2 lb=1: 670 shell pairs
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la=2 lb=2: 224 shell pairs
|
|
la=3 lb=0: 394 shell pairs
|
|
la=3 lb=1: 312 shell pairs
|
|
la=3 lb=2: 202 shell pairs
|
|
la=3 lb=3: 53 shell pairs
|
|
la=4 lb=0: 84 shell pairs
|
|
la=4 lb=1: 68 shell pairs
|
|
la=4 lb=2: 44 shell pairs
|
|
la=4 lb=3: 20 shell pairs
|
|
la=4 lb=4: 3 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 342 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 13.55
|
|
MB left = 4082.45
|
|
MB needed = 1.79
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 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= 32.998199432698 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 4.212e-05
|
|
Time for diagonalization ... 0.008 sec
|
|
Threshold for overlap eigenvalues ... 1.000e-07
|
|
Number of eigenvalues below threshold ... 0
|
|
Time for construction of square roots ... 0.004 sec
|
|
Total time needed ... 0.013 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 ... 26781
|
|
Total number of batches ... 422
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 4464
|
|
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: 26.4 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 .... PBE
|
|
PBE kappa parameter XKappa .... 0.804000
|
|
PBE mue parameter XMuePBE .... 0.219520
|
|
Correlation Functional Correlation .... PBE
|
|
PBE beta parameter CBetaPBE .... 0.066725
|
|
LDA part of GGA corr. LDAOpt .... PW91-LDA
|
|
Gradients option PostSCFGGA .... off
|
|
NL short-range parameter .... 6.400000
|
|
RI-approximation to the Coulomb term is turned on
|
|
Number of AuxJ basis functions .... 1722
|
|
|
|
|
|
General Settings:
|
|
Integral files IntName .... orca_sscc
|
|
Hartree-Fock type HFTyp .... RHF
|
|
Total Charge Charge .... 0
|
|
Multiplicity Mult .... 1
|
|
Number of Electrons NEL .... 16
|
|
Basis Dimension Dim .... 342
|
|
Nuclear Repulsion ENuc .... 32.9981994327 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 ( 0.0 sec)
|
|
promolecular density results
|
|
# of electrons = 15.998999959
|
|
EX = -11.338964877
|
|
EC = -0.486834323
|
|
EX+EC = -11.825799200
|
|
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 ( 0.3 sec)
|
|
------------------
|
|
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
|
|
Finished Guess after 0.8 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 21.6 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 -78.4328569069032397 0.00e+00 1.20e-03 2.78e-02 1.67e-01 0.700 0.2
|
|
2 -78.4699350091778598 -3.71e-02 8.38e-04 1.62e-02 7.85e-02 0.700 0.2
|
|
***Turning on AO-DIIS***
|
|
3 -78.4831596531695652 -1.32e-02 3.30e-04 6.16e-03 2.34e-02 0.700 0.2
|
|
4 -78.4906106969447706 -7.45e-03 5.33e-04 8.90e-03 9.02e-03 0.000 0.2
|
|
5 -78.5075020700726043 -1.69e-02 1.30e-04 1.81e-03 8.07e-03 0.000 0.2
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
6 -78.5077348878804031 -2.33e-04 4.52e-05 4.90e-04 2.13e-03 0.2
|
|
*** Restarting incremental Fock matrix formation ***
|
|
7 -78.5077526986715668 -1.78e-05 4.14e-05 4.69e-04 5.19e-04 0.2
|
|
8 -78.5077533418999849 -6.43e-07 1.30e-05 2.82e-04 2.88e-04 0.2
|
|
9 -78.5077547483986393 -1.41e-06 6.89e-06 7.02e-05 5.99e-05 0.2
|
|
10 -78.5077548086188557 -6.02e-08 1.25e-06 1.31e-05 1.42e-05 0.2
|
|
11 -78.5077548496389710 -4.10e-08 3.43e-07 5.82e-06 4.00e-06 0.2
|
|
12 -78.5077548605065090 -1.09e-08 1.78e-07 3.43e-06 9.37e-06 0.2
|
|
13 -78.5077548306610851 2.98e-08 1.56e-07 1.95e-06 1.15e-06 0.2
|
|
*** Gradient check signals convergence ***
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 13 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -78.50775481776887 Eh -2136.30462 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 32.99819943269802 Eh 897.92666 eV
|
|
Electronic Energy : -111.50595425046689 Eh -3034.23127 eV
|
|
One Electron Energy: -169.63696509355063 Eh -4616.05650 eV
|
|
Two Electron Energy: 58.13101084308374 Eh 1581.82522 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -156.52430866298306 Eh -4259.24297 eV
|
|
Kinetic Energy : 78.01655384521420 Eh 2122.93836 eV
|
|
Virial Ratio : 2.00629611214985
|
|
|
|
DFT components:
|
|
N(Alpha) : 8.000002804570 electrons
|
|
N(Beta) : 8.000002804570 electrons
|
|
N(Total) : 16.000005609139 electrons
|
|
E(X) : -11.652994030738 Eh
|
|
E(C) : -0.492612732335 Eh
|
|
E(XC) : -12.145606763073 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... -2.9845e-08 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 1.9479e-06 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 1.5630e-07 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 2.1297e-03 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 1.1481e-06 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 2.8470e-06 Tolerance : 1.0000e-05
|
|
|
|
|
|
----------------
|
|
ORBITAL ENERGIES
|
|
----------------
|
|
|
|
NO OCC E(Eh) E(eV)
|
|
0 2.0000 -9.891294 -269.1558
|
|
1 2.0000 -9.890648 -269.1382
|
|
2 2.0000 -0.687664 -18.7123
|
|
3 2.0000 -0.520271 -14.1573
|
|
4 2.0000 -0.418026 -11.3751
|
|
5 2.0000 -0.373169 -10.1544
|
|
6 2.0000 -0.311795 -8.4844
|
|
7 2.0000 -0.247771 -6.7422
|
|
8 0.0000 -0.041635 -1.1329
|
|
9 0.0000 0.001572 0.0428
|
|
10 0.0000 0.021854 0.5947
|
|
11 0.0000 0.024691 0.6719
|
|
12 0.0000 0.065173 1.7734
|
|
13 0.0000 0.069848 1.9006
|
|
14 0.0000 0.077870 2.1189
|
|
15 0.0000 0.122865 3.3433
|
|
16 0.0000 0.123133 3.3506
|
|
17 0.0000 0.127518 3.4699
|
|
18 0.0000 0.141428 3.8485
|
|
*Only the first 10 virtual orbitals were printed.
|
|
|
|
********************************
|
|
* MULLIKEN POPULATION ANALYSIS *
|
|
********************************
|
|
|
|
-----------------------
|
|
MULLIKEN ATOMIC CHARGES
|
|
-----------------------
|
|
0 C : -0.205001
|
|
1 C : -0.204970
|
|
2 H : 0.102284
|
|
3 H : 0.102693
|
|
4 H : 0.102309
|
|
5 H : 0.102684
|
|
Sum of atomic charges: 0.0000000
|
|
|
|
--------------------------------
|
|
MULLIKEN REDUCED ORBITAL CHARGES
|
|
--------------------------------
|
|
0 C s : 3.213693 s : 3.213693
|
|
pz : 0.948259 p : 2.922490
|
|
px : 0.951760
|
|
py : 1.022471
|
|
dz2 : 0.004676 d : 0.063059
|
|
dxz : 0.011985
|
|
dyz : 0.000037
|
|
dx2y2 : 0.011856
|
|
dxy : 0.034505
|
|
f0 : 0.000748 f : 0.005320
|
|
f+1 : 0.000660
|
|
f-1 : 0.000697
|
|
f+2 : 0.000709
|
|
f-2 : 0.000007
|
|
f+3 : 0.001091
|
|
f-3 : 0.001409
|
|
g0 : 0.000013 g : 0.000439
|
|
g+1 : 0.000034
|
|
g-1 : 0.000000
|
|
g+2 : 0.000029
|
|
g-2 : 0.000030
|
|
g+3 : 0.000065
|
|
g-3 : 0.000001
|
|
g+4 : 0.000125
|
|
g-4 : 0.000142
|
|
|
|
1 C s : 3.213685 s : 3.213685
|
|
pz : 0.948278 p : 2.922482
|
|
px : 0.951787
|
|
py : 1.022417
|
|
dz2 : 0.004672 d : 0.063043
|
|
dxz : 0.011986
|
|
dyz : 0.000036
|
|
dx2y2 : 0.011875
|
|
dxy : 0.034474
|
|
f0 : 0.000748 f : 0.005320
|
|
f+1 : 0.000660
|
|
f-1 : 0.000698
|
|
f+2 : 0.000708
|
|
f-2 : 0.000007
|
|
f+3 : 0.001090
|
|
f-3 : 0.001410
|
|
g0 : 0.000013 g : 0.000439
|
|
g+1 : 0.000034
|
|
g-1 : 0.000000
|
|
g+2 : 0.000029
|
|
g-2 : 0.000030
|
|
g+3 : 0.000065
|
|
g-3 : 0.000001
|
|
g+4 : 0.000125
|
|
g-4 : 0.000142
|
|
|
|
2 H s : 0.850428 s : 0.850428
|
|
pz : 0.017632 p : 0.043529
|
|
px : 0.011567
|
|
py : 0.014330
|
|
dz2 : 0.000232 d : 0.003732
|
|
dxz : 0.000468
|
|
dyz : 0.000964
|
|
dx2y2 : 0.001288
|
|
dxy : 0.000779
|
|
f0 : 0.000006 f : 0.000027
|
|
f+1 : 0.000001
|
|
f-1 : 0.000000
|
|
f+2 : 0.000001
|
|
f-2 : 0.000008
|
|
f+3 : 0.000001
|
|
f-3 : 0.000010
|
|
|
|
3 H s : 0.850091 s : 0.850091
|
|
pz : 0.017636 p : 0.043463
|
|
px : 0.011843
|
|
py : 0.013983
|
|
dz2 : 0.000233 d : 0.003726
|
|
dxz : 0.000572
|
|
dyz : 0.000859
|
|
dx2y2 : 0.001397
|
|
dxy : 0.000665
|
|
f0 : 0.000006 f : 0.000027
|
|
f+1 : 0.000001
|
|
f-1 : 0.000000
|
|
f+2 : 0.000000
|
|
f-2 : 0.000009
|
|
f+3 : 0.000001
|
|
f-3 : 0.000009
|
|
|
|
4 H s : 0.850399 s : 0.850399
|
|
pz : 0.017643 p : 0.043533
|
|
px : 0.011561
|
|
py : 0.014329
|
|
dz2 : 0.000232 d : 0.003732
|
|
dxz : 0.000467
|
|
dyz : 0.000967
|
|
dx2y2 : 0.001286
|
|
dxy : 0.000781
|
|
f0 : 0.000006 f : 0.000027
|
|
f+1 : 0.000001
|
|
f-1 : 0.000000
|
|
f+2 : 0.000001
|
|
f-2 : 0.000008
|
|
f+3 : 0.000001
|
|
f-3 : 0.000010
|
|
|
|
5 H s : 0.850095 s : 0.850095
|
|
pz : 0.017630 p : 0.043468
|
|
px : 0.011852
|
|
py : 0.013986
|
|
dz2 : 0.000233 d : 0.003726
|
|
dxz : 0.000573
|
|
dyz : 0.000858
|
|
dx2y2 : 0.001398
|
|
dxy : 0.000665
|
|
f0 : 0.000006 f : 0.000027
|
|
f+1 : 0.000001
|
|
f-1 : 0.000000
|
|
f+2 : 0.000000
|
|
f-2 : 0.000009
|
|
f+3 : 0.000001
|
|
f-3 : 0.000009
|
|
|
|
|
|
|
|
*******************************
|
|
* LOEWDIN POPULATION ANALYSIS *
|
|
*******************************
|
|
|
|
----------------------
|
|
LOEWDIN ATOMIC CHARGES
|
|
----------------------
|
|
0 C : 0.226107
|
|
1 C : 0.226131
|
|
2 H : -0.113095
|
|
3 H : -0.113039
|
|
4 H : -0.113051
|
|
5 H : -0.113053
|
|
|
|
-------------------------------
|
|
LOEWDIN REDUCED ORBITAL CHARGES
|
|
-------------------------------
|
|
0 C s : 2.637606 s : 2.637606
|
|
pz : 0.780787 p : 2.759845
|
|
px : 1.016881
|
|
py : 0.962177
|
|
dz2 : 0.025836 d : 0.344362
|
|
dxz : 0.046061
|
|
dyz : 0.000169
|
|
dx2y2 : 0.082553
|
|
dxy : 0.189743
|
|
f0 : 0.000808 f : 0.030336
|
|
f+1 : 0.003072
|
|
f-1 : 0.002162
|
|
f+2 : 0.005848
|
|
f-2 : 0.000051
|
|
f+3 : 0.006734
|
|
f-3 : 0.011661
|
|
g0 : 0.000070 g : 0.001745
|
|
g+1 : 0.000427
|
|
g-1 : 0.000001
|
|
g+2 : 0.000270
|
|
g-2 : 0.000305
|
|
g+3 : 0.000029
|
|
g-3 : 0.000002
|
|
g+4 : 0.000161
|
|
g-4 : 0.000480
|
|
|
|
1 C s : 2.637622 s : 2.637622
|
|
pz : 0.780811 p : 2.759874
|
|
px : 1.016880
|
|
py : 0.962183
|
|
dz2 : 0.025827 d : 0.344288
|
|
dxz : 0.046051
|
|
dyz : 0.000169
|
|
dx2y2 : 0.082625
|
|
dxy : 0.189615
|
|
f0 : 0.000808 f : 0.030340
|
|
f+1 : 0.003071
|
|
f-1 : 0.002163
|
|
f+2 : 0.005851
|
|
f-2 : 0.000052
|
|
f+3 : 0.006731
|
|
f-3 : 0.011664
|
|
g0 : 0.000070 g : 0.001744
|
|
g+1 : 0.000427
|
|
g-1 : 0.000001
|
|
g+2 : 0.000270
|
|
g-2 : 0.000305
|
|
g+3 : 0.000029
|
|
g-3 : 0.000002
|
|
g+4 : 0.000160
|
|
g-4 : 0.000481
|
|
|
|
2 H s : 0.817777 s : 0.817777
|
|
pz : 0.064048 p : 0.236246
|
|
px : 0.067675
|
|
py : 0.104523
|
|
dz2 : 0.004165 d : 0.057498
|
|
dxz : 0.005114
|
|
dyz : 0.013346
|
|
dx2y2 : 0.019083
|
|
dxy : 0.015790
|
|
f0 : 0.000199 f : 0.001574
|
|
f+1 : 0.000066
|
|
f-1 : 0.000117
|
|
f+2 : 0.000059
|
|
f-2 : 0.000274
|
|
f+3 : 0.000278
|
|
f-3 : 0.000582
|
|
|
|
3 H s : 0.817724 s : 0.817724
|
|
pz : 0.064088 p : 0.236236
|
|
px : 0.071428
|
|
py : 0.100720
|
|
dz2 : 0.004179 d : 0.057504
|
|
dxz : 0.006415
|
|
dyz : 0.012046
|
|
dx2y2 : 0.020312
|
|
dxy : 0.014552
|
|
f0 : 0.000199 f : 0.001575
|
|
f+1 : 0.000073
|
|
f-1 : 0.000110
|
|
f+2 : 0.000027
|
|
f-2 : 0.000307
|
|
f+3 : 0.000287
|
|
f-3 : 0.000573
|
|
|
|
4 H s : 0.817695 s : 0.817695
|
|
pz : 0.064072 p : 0.236269
|
|
px : 0.067618
|
|
py : 0.104579
|
|
dz2 : 0.004166 d : 0.057513
|
|
dxz : 0.005087
|
|
dyz : 0.013379
|
|
dx2y2 : 0.019052
|
|
dxy : 0.015828
|
|
f0 : 0.000199 f : 0.001575
|
|
f+1 : 0.000065
|
|
f-1 : 0.000117
|
|
f+2 : 0.000060
|
|
f-2 : 0.000273
|
|
f+3 : 0.000279
|
|
f-3 : 0.000581
|
|
|
|
5 H s : 0.817804 s : 0.817804
|
|
pz : 0.064073 p : 0.236187
|
|
px : 0.071468
|
|
py : 0.100646
|
|
dz2 : 0.004178 d : 0.057487
|
|
dxz : 0.006430
|
|
dyz : 0.012027
|
|
dx2y2 : 0.020320
|
|
dxy : 0.014532
|
|
f0 : 0.000199 f : 0.001574
|
|
f+1 : 0.000073
|
|
f-1 : 0.000110
|
|
f+2 : 0.000026
|
|
f-2 : 0.000307
|
|
f+3 : 0.000287
|
|
f-3 : 0.000572
|
|
|
|
|
|
|
|
*****************************
|
|
* 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 6.2050 6.0000 -0.2050 3.9273 3.9273 0.0000
|
|
1 C 6.2050 6.0000 -0.2050 3.9273 3.9273 -0.0000
|
|
2 H 0.8977 1.0000 0.1023 1.0283 1.0283 -0.0000
|
|
3 H 0.8973 1.0000 0.1027 1.0280 1.0280 0.0000
|
|
4 H 0.8977 1.0000 0.1023 1.0283 1.0283 0.0000
|
|
5 H 0.8973 1.0000 0.1027 1.0281 1.0281 -0.0000
|
|
|
|
Mayer bond orders larger than 0.100000
|
|
B( 0-C , 1-C ) : 1.9092 B( 0-C , 2-H ) : 0.9876 B( 0-C , 3-H ) : 0.9874
|
|
B( 1-C , 4-H ) : 0.9876 B( 1-C , 5-H ) : 0.9874
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 3 sec
|
|
|
|
Total time .... 3.289 sec
|
|
Sum of individual times .... 3.149 sec ( 95.7%)
|
|
|
|
SCF preparation .... 0.498 sec ( 15.1%)
|
|
Fock matrix formation .... 2.287 sec ( 69.5%)
|
|
Startup .... 0.005 sec ( 0.2% of F)
|
|
Split-RI-J .... 1.712 sec ( 74.9% of F)
|
|
XC integration .... 0.646 sec ( 28.3% of F)
|
|
XC Preparation .... 0.000 sec ( 0.0% of XC)
|
|
Basis function eval. .... 0.108 sec ( 16.8% of XC)
|
|
Density eval. .... 0.108 sec ( 16.8% of XC)
|
|
XC-Functional eval. .... 0.012 sec ( 1.8% of XC)
|
|
XC-Potential eval. .... 0.233 sec ( 36.0% of XC)
|
|
Diagonalization .... 0.000 sec ( 0.0%)
|
|
Density matrix formation .... 0.029 sec ( 0.9%)
|
|
Total Energy calculation .... 0.015 sec ( 0.5%)
|
|
Population analysis .... 0.015 sec ( 0.5%)
|
|
Orbital Transformation .... 0.036 sec ( 1.1%)
|
|
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
|
|
DIIS solution .... 0.152 sec ( 4.6%)
|
|
SOSCF solution .... 0.117 sec ( 3.5%)
|
|
Finished LeanSCF after 3.3 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 22.0 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA PROPERTY INTEGRAL CALCULATIONS
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_sscc.gbw
|
|
Number of atoms ... 6
|
|
Number of basis functions ... 342
|
|
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 ... NO
|
|
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 ... YES ( 4 nuclei)
|
|
Contact density integrals ... NO ( 0 nuclei)
|
|
Nucleus-orbit integrals ... YES ( 4 nuclei)
|
|
Geometric perturbations ... NO ( 6 nuclei)
|
|
|
|
Choice of electric origin ... Center of mass
|
|
Position of electric origin ... ( -0.0002, -0.0004, 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 ... Nucleus-Orbit integrals done ( 0.1 sec)
|
|
Calculating integrals ... SD/FC/EFG integrals done ( 0.1 sec)
|
|
|
|
Property integrals calculated in 0.2 sec
|
|
|
|
Maximum memory used throughout the entire PROPINT-calculation: 24.3 MB
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -78.507754817769
|
|
------------------------- --------------------
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
ORCA SCF RESPONSE CALCULATION
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_sscc.gbw
|
|
Number of atoms ... 6
|
|
Number of basis functions ... 342
|
|
Max core memory ... 4096 MB
|
|
|
|
Electric field perturbation ... NO
|
|
Quadrupolar field perturbation ... NO
|
|
Magnetic field perturbation (no GIAO) ... NO
|
|
Magnetic field perturbation (with GIAO) ... NO
|
|
Linear momentum (velocity) perturbation ... NO
|
|
Spin-orbit coupling perturbation ... NO
|
|
Choice of electric origin ... Center of mass
|
|
Position of electric origin ... -0.000209 -0.000414 0.000010
|
|
Choice of magnetic origin ... GIAO
|
|
Position of magnetic origin ... 0.000000 0.000000 0.000000
|
|
Nuclear geometric perturbations ... NO ( 18 perturbations)
|
|
Nucleus-orbit perturbations ... YES ( 9 perturbations)
|
|
Spin-dipole/Fermi contact perturbations ... YES ( 21 perturbations)
|
|
|
|
Total number of real perturbations ... 0
|
|
Total number of imaginary perturbations ... 9
|
|
Total number of triplet perturbations ... 21
|
|
Total number of SOC perturbations ... 0
|
|
|
|
Using XC Grid ... (orca_sscc.grid_cpscf.tmp)
|
|
Recalculating density on grid ... (orca_sscc.grho_cpscf0.tmp) done
|
|
Calculating the xc-kernel ... (orca_sscc.fxc_cpscf0.tmp) done
|
|
|
|
***************************
|
|
* IMAGINARY PERTURBATIONS *
|
|
***************************
|
|
|
|
|
|
|
|
-------------------
|
|
SHARK CP-SCF DRIVER
|
|
-------------------
|
|
|
|
Dimension of the orbital basis ... 342
|
|
Dimension of the CPSCF-problem ... 2672
|
|
Number of operators ... 1
|
|
Max. number of iterations ... 128
|
|
Convergence Tolerance ... 1.0e-04
|
|
Number of perturbations ... 9
|
|
Perturbation type ... IMAGINARY
|
|
|
|
----------------------------
|
|
POPLE LINEAR EQUATION SOLVER
|
|
----------------------------
|
|
|
|
ITERATION 0: ||err||_max = 4.0008e-17 ( 0.0 sec 9/ 9 done)
|
|
|
|
CP-SCF equations solved in 0.0 sec
|
|
Response densities calculated in 0.0 sec
|
|
|
|
*************************
|
|
* TRIPLET PERTURBATIONS *
|
|
*************************
|
|
|
|
|
|
|
|
-------------------
|
|
SHARK CP-SCF DRIVER
|
|
-------------------
|
|
|
|
Dimension of the orbital basis ... 342
|
|
Dimension of the CPSCF-problem ... 2672
|
|
Number of operators ... 1
|
|
Max. number of iterations ... 128
|
|
Convergence Tolerance ... 1.0e-04
|
|
Number of perturbations ... 21
|
|
Perturbation type ... TRIPLET
|
|
|
|
----------------------------
|
|
POPLE LINEAR EQUATION SOLVER
|
|
----------------------------
|
|
|
|
ITERATION 0: ||err||_max = 6.4021e-01 ( 0.3 sec 0/ 21 done)
|
|
ITERATION 1: ||err||_max = 8.5953e-02 ( 0.2 sec 0/ 21 done)
|
|
ITERATION 2: ||err||_max = 2.3604e-02 ( 0.2 sec 0/ 21 done)
|
|
ITERATION 3: ||err||_max = 1.1974e-03 ( 0.3 sec 6/ 21 done)
|
|
ITERATION 4: ||err||_max = 1.1557e-04 ( 0.2 sec 18/ 21 done)
|
|
ITERATION 5: ||err||_max = 1.1941e-05 ( 0.0 sec 21/ 21 done)
|
|
|
|
CP-SCF equations solved in 1.2 sec
|
|
Response densities calculated in 0.0 sec
|
|
|
|
Maximum memory used throughout the entire SCFRESP-calculation: 58.3 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA PROPERTY CALCULATIONS
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca_sscc.gbw
|
|
Number of atoms ... 6
|
|
Number of basis functions ... 342
|
|
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 ... -0.000209 -0.000414 0.000010
|
|
|
|
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 ... NO ( 0 nuclei)
|
|
Spin-rotation constants ... NO ( 0 nuclei)
|
|
Spin-spin couplings ... YES ( 4 nuclei, 6 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 : -78.5077548177688698 Eh
|
|
Basis : AO
|
|
X Y Z
|
|
Electronic contribution: -0.000590802 -0.001312338 0.000027697
|
|
Nuclear contribution : 0.000679625 0.001344790 -0.000030527
|
|
-----------------------------------------
|
|
Total Dipole Moment : 0.000088822 0.000032451 -0.000002830
|
|
-----------------------------------------
|
|
Magnitude (a.u.) : 0.000094607
|
|
Magnitude (Debye) : 0.000240472
|
|
|
|
|
|
|
|
--------------------
|
|
Rotational spectrum
|
|
--------------------
|
|
|
|
Rotational constants in cm-1: 4.754707 0.986096 0.816715
|
|
Rotational constants in MHz : 142542.516885 29562.420478 24484.491180
|
|
|
|
Dipole components along the rotational axes:
|
|
x,y,z [a.u.] : 0.000088 -0.000036 -0.000000
|
|
x,y,z [Debye]: 0.000223 -0.000091 -0.000001
|
|
|
|
|
|
|
|
Dipole moment calculation done in 0.0 sec
|
|
|
|
|
|
-----------------------------------------------------------------------
|
|
NMR SPIN-SPIN COUPLING CONSTANTS
|
|
================================
|
|
|
|
Number of nuclear pairs to calculate something: 6
|
|
----
|
|
Number of nuclear pairs to calculate DSO terms: 6
|
|
Number of nuclear pairs to calculate PSO terms: 6
|
|
Number of nuclear pairs to calculate FC terms: 6
|
|
Number of nuclear pairs to calculate SD terms: 6
|
|
Number of nuclear pairs to calculate SD/FC terms: 6
|
|
-----------------------------------------------------------------------
|
|
|
|
Performing DSO num. integration ... done ( 0.0 sec)
|
|
|
|
Processing PSO nuclear pairs ... done ( 0.0 sec)
|
|
Processing SD/FC nuclear pairs ... done ( 0.0 sec)
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 2 NUCLEUS B = H 3
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8752
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-9.5272 5.2066 0.0042
|
|
-4.0448 5.7708 -0.0382
|
|
0.0982 -0.2477 -7.0054
|
|
Paramagnetic contribution to J (Hz):
|
|
9.3124 -4.4912 -0.0345
|
|
3.5400 -3.1963 0.0109
|
|
-0.1161 0.1928 5.7736
|
|
Fermi-contact contribution to J (Hz):
|
|
3.2741 0.0000 0.0000
|
|
0.0000 3.2741 0.0000
|
|
0.0000 0.0000 3.2741
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.7646 1.0112 -0.0310
|
|
-1.0303 0.5192 0.0163
|
|
-0.0103 -0.0296 -0.1495
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-2.2809 0.0386 0.1329
|
|
0.0386 -1.2957 0.0483
|
|
0.1329 0.0483 3.5765
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
1.5430 1.7652 0.0715
|
|
-1.4964 5.0720 0.0374
|
|
0.1047 -0.0361 5.4693
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[2,3](DSO) -8.758 4.994 -6.998 iso= -3.587
|
|
J[2,3](PSO) 8.684 -2.562 5.768 iso= 3.963
|
|
J[2,3](FC) 3.274 3.274 3.274 iso= 3.274
|
|
J[2,3](SD) 0.753 0.531 -0.150 iso= 0.378
|
|
J[2,3](SD/FC) -2.234 -1.343 3.577 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[2,3](Total) 1.719 4.895 5.471 iso= 4.028
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 2 NUCLEUS B = H 4
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1249
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-2.2064 -3.6169 -0.0379
|
|
-3.6218 -2.4130 0.0505
|
|
-0.0379 0.0504 -5.5063
|
|
Paramagnetic contribution to J (Hz):
|
|
2.3895 3.5083 0.0279
|
|
3.5112 1.4868 -0.0418
|
|
0.0278 -0.0417 5.1957
|
|
Fermi-contact contribution to J (Hz):
|
|
20.3398 0.0000 0.0000
|
|
0.0000 20.3398 0.0000
|
|
0.0000 0.0000 20.3398
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.3932 0.1342 -0.0116
|
|
0.1372 0.3205 -0.0071
|
|
-0.0117 -0.0070 -0.0665
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-1.1475 -0.6189 0.0417
|
|
-0.6189 0.7237 0.0105
|
|
0.0417 0.0105 0.4234
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
19.7687 -0.5932 0.0201
|
|
-0.5923 20.4577 0.0121
|
|
0.0200 0.0122 20.3861
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[2,4](DSO) -5.387 -5.507 0.768 iso= -3.375
|
|
J[2,4](PSO) 5.199 5.196 -1.323 iso= 3.024
|
|
J[2,4](FC) 20.340 20.340 20.340 iso= 20.340
|
|
J[2,4](SD) 0.493 -0.067 0.221 iso= 0.216
|
|
J[2,4](SD/FC) -1.218 0.424 0.793 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[2,4](Total) 19.427 20.387 20.799 iso= 20.204
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 2 NUCLEUS B = H 5
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5015
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
3.0774 -3.5971 -0.0836
|
|
3.0591 -3.9227 -0.0520
|
|
-0.1512 0.0985 -2.2299
|
|
Paramagnetic contribution to J (Hz):
|
|
-2.1742 3.8294 0.0501
|
|
-3.4555 2.6995 0.0686
|
|
0.1241 -0.0962 1.7558
|
|
Fermi-contact contribution to J (Hz):
|
|
12.3911 0.0000 0.0000
|
|
0.0000 12.3911 0.0000
|
|
0.0000 0.0000 12.3911
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0882 -0.4739 -0.0006
|
|
0.4614 -0.0738 -0.0110
|
|
-0.0101 0.0099 -0.1485
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.4862 0.0304 0.0141
|
|
0.0304 0.3126 -0.0020
|
|
0.0141 -0.0020 0.1730
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
12.8962 -0.2112 -0.0200
|
|
0.0954 11.4067 0.0036
|
|
-0.0231 0.0103 11.9414
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[2,5](DSO) -3.933 -2.232 3.090 iso= -1.025
|
|
J[2,5](PSO) 2.707 1.758 -2.183 iso= 0.760
|
|
J[2,5](FC) 12.391 12.391 12.391 iso= 12.391
|
|
J[2,5](SD) -0.074 -0.149 0.089 iso= -0.045
|
|
J[2,5](SD/FC) 0.314 0.173 -0.488 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[2,5](Total) 11.404 11.941 12.899 iso= 12.081
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 3 NUCLEUS B = H 4
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4988
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
3.0862 3.0628 -0.1513
|
|
-3.6046 -3.9193 0.0988
|
|
-0.0835 -0.0521 -2.2213
|
|
Paramagnetic contribution to J (Hz):
|
|
-2.1820 -3.4591 0.1241
|
|
3.8349 2.6942 -0.0964
|
|
0.0500 0.0686 1.7459
|
|
Fermi-contact contribution to J (Hz):
|
|
12.4236 0.0000 0.0000
|
|
0.0000 12.4236 0.0000
|
|
0.0000 0.0000 12.4236
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.0924 0.4614 -0.0102
|
|
-0.4743 -0.0711 0.0098
|
|
-0.0007 -0.0110 -0.1496
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-0.4826 0.0314 0.0140
|
|
0.0314 0.3115 -0.0020
|
|
0.0140 -0.0020 0.1704
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
12.9376 0.0966 -0.0234
|
|
-0.2126 11.4389 0.0102
|
|
-0.0203 0.0036 11.9689
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[3,4](DSO) -3.930 -2.224 3.099 iso= -1.018
|
|
J[3,4](PSO) 2.701 1.748 -2.191 iso= 0.753
|
|
J[3,4](FC) 12.424 12.424 12.424 iso= 12.424
|
|
J[3,4](SD) -0.071 -0.150 0.093 iso= -0.043
|
|
J[3,4](SD/FC) 0.313 0.171 -0.484 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[3,4](Total) 11.437 11.968 12.940 iso= 12.115
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 3 NUCLEUS B = H 5
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.1259
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-1.6542 3.5583 -0.1233
|
|
3.5557 -2.9682 -0.1062
|
|
-0.1233 -0.1063 -5.5015
|
|
Paramagnetic contribution to J (Hz):
|
|
1.8461 -3.5352 0.1117
|
|
-3.5339 2.0327 0.1121
|
|
0.1117 0.1121 5.1912
|
|
Fermi-contact contribution to J (Hz):
|
|
20.3554 0.0000 0.0000
|
|
0.0000 20.3554 0.0000
|
|
0.0000 0.0000 20.3554
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.3712 -0.1409 -0.0083
|
|
-0.1394 0.3409 -0.0010
|
|
-0.0083 -0.0010 -0.0663
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-1.0338 0.7522 0.0249
|
|
0.7522 0.6083 -0.0185
|
|
0.0249 -0.0185 0.4251
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
19.8847 0.6344 0.0049
|
|
0.6345 20.3691 -0.0136
|
|
0.0050 -0.0137 20.4040
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[3,5](DSO) -5.399 -5.505 0.781 iso= -3.375
|
|
J[3,5](PSO) 5.208 5.195 -1.333 iso= 3.023
|
|
J[3,5](FC) 20.355 20.355 20.355 iso= 20.355
|
|
J[3,5](SD) 0.492 -0.066 0.220 iso= 0.215
|
|
J[3,5](SD/FC) -1.209 0.425 0.783 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[3,5](Total) 19.448 20.404 20.806 iso= 20.219
|
|
|
|
|
|
|
|
-----------------------------------------------------------
|
|
NUCLEUS A = H 4 NUCLEUS B = H 5
|
|
( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 1.8757
|
|
-----------------------------------------------------------
|
|
|
|
Diamagnetic contribution to J (Hz):
|
|
-9.5265 5.2246 0.0039
|
|
-4.0206 5.7644 -0.0387
|
|
0.0978 -0.2481 -7.0090
|
|
Paramagnetic contribution to J (Hz):
|
|
9.3124 -4.5037 -0.0343
|
|
3.5197 -3.1927 0.0114
|
|
-0.1158 0.1931 5.7782
|
|
Fermi-contact contribution to J (Hz):
|
|
3.3245 0.0000 0.0000
|
|
0.0000 3.3245 0.0000
|
|
0.0000 0.0000 3.3245
|
|
Spin-dipolar contribution to J (Hz):
|
|
0.7627 1.0120 -0.0309
|
|
-1.0320 0.5166 0.0165
|
|
-0.0101 -0.0295 -0.1495
|
|
Spin-dipolar/Fermi contact cross term contribution to J (Hz):
|
|
-2.2781 0.0435 0.1326
|
|
0.0435 -1.2987 0.0486
|
|
0.1326 0.0486 3.5764
|
|
|
|
Total spin-spin coupling tensor J (Hz):
|
|
1.5949 1.7764 0.0714
|
|
-1.4895 5.1142 0.0377
|
|
0.1046 -0.0359 5.5206
|
|
|
|
Diagonalized JT*J matrix:
|
|
|
|
J[4,5](DSO) -8.785 5.023 -7.009 iso= -3.590
|
|
J[4,5](PSO) 8.707 -2.586 5.778 iso= 3.966
|
|
J[4,5](FC) 3.325 3.325 3.325 iso= 3.325
|
|
J[4,5](SD) 0.751 0.529 -0.150 iso= 0.377
|
|
J[4,5](SD/FC) -2.232 -1.348 3.580 iso= -0.000
|
|
--------------- --------------- --------------- ---------------
|
|
J[4,5](Total) 1.765 4.942 5.523 iso= 4.077
|
|
|
|
|
|
|
|
-----------------------------------------------------------------------------
|
|
SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz)
|
|
-----------------------------------------------------------------------------
|
|
2 H 3 H 4 H 5 H
|
|
2 H 0.000 4.028 20.204 12.081
|
|
3 H 4.028 0.000 12.115 20.219
|
|
4 H 20.204 12.115 0.000 4.077
|
|
5 H 12.081 20.219 4.077 0.000
|
|
|
|
NMR spin-spin coupling calculation done in 0.1 sec
|
|
|
|
Maximum memory used throughout the entire PROP-calculation: 21.1 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_sscc.bibtex that contains the list in bibtex format
|
|
You can import this file easily into all common literature databanks and citation aid programs
|
|
|
|
|
|
List of essential papers. We consider these as the minimum necessary citations
|
|
|
|
1. Neese, F.
|
|
Software update: the ORCA program system, version 6.0
|
|
WIRES Comput. Molec. Sci. 2025 15(1), e70019
|
|
doi.org/10.1002/wcms.7019
|
|
|
|
List of papers to cite with high priority. The work reported in these papers was absolutely
|
|
necessary for this run to complete.
|
|
Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers
|
|
Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything.
|
|
Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited
|
|
|
|
1. Neese, F.
|
|
An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
|
|
J. Comp. Chem. 2003 24(14), 1740-1747
|
|
doi.org/10.1002/jcc.10318
|
|
2. Grimme, S.; Bannwarth, C.; Dohm, S.; Hansen, A.; Pisarek, J.; Pracht, P.; Seibert, J.; Neese, F.
|
|
Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra
|
|
Angew. Chem., Int. Ed. 2017 56 , 14763-14769
|
|
doi.org/10.1002/anie.201708266
|
|
3. Stoychev, G.L.; Auer, A.A.; Neese, F.
|
|
Automatic Generation of Auxiliary Basis Sets
|
|
J. Theo. Comp. Chem. 2017 13 , 554-562
|
|
doi.org/10.1021/acs.jctc.6b01041
|
|
4. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F.
|
|
Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals
|
|
J. Chem. Theory Comput. 2018 14(2), 619-637
|
|
doi.org/10.1021/acs.jctc.7b01006
|
|
5. Neese, F.
|
|
The SHARK Integral Generation and Digestion System
|
|
J. Comp. Chem. 2022 44(3), 381
|
|
doi.org/10.1002/jcc.26942
|
|
|
|
List of suggested additional citations. These are papers that are important in the 'surrounding' of
|
|
of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation.
|
|
|
|
1. Neese, F.
|
|
The ORCA program system
|
|
WIRES Comput. Molec. Sci. 2012 2(1), 73-78
|
|
doi.org/10.1002/wcms.81
|
|
2. Neese, F.
|
|
Software update: the ORCA program system, version 4.0
|
|
WIRES Comput. Molec. Sci. 2018 8(1), 1-6
|
|
doi.org/10.1002/wcms.1327
|
|
3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C.
|
|
The ORCA quantum chemistry program package
|
|
J. Chem. Phys. 2020 152(22), 224108
|
|
doi.org/10.1063/5.0004608
|
|
4. Neese, F.
|
|
Software update: The ORCA program system—Version 5.0
|
|
WIRES Comput. Molec. Sci. 2022 12(1), e1606
|
|
doi.org/10.1002/wcms.1606
|
|
|
|
List of optional additional citations
|
|
|
|
1. Neese, F.
|
|
Approximate second-order SCF convergence for spin unrestricted wavefunctions
|
|
Chem. Phys. Lett. 2000 325(1-3), 93-98
|
|
doi.org/10.1016/s0009-2614(00)00662-x
|
|
|
|
Timings for individual modules:
|
|
|
|
Sum of individual times ... 9.368 sec (= 0.156 min)
|
|
Startup calculation ... 1.313 sec (= 0.022 min) 14.0 %
|
|
SCF iterations ... 4.619 sec (= 0.077 min) 49.3 %
|
|
Property integrals ... 0.784 sec (= 0.013 min) 8.4 %
|
|
SCF Response ... 1.948 sec (= 0.032 min) 20.8 %
|
|
Property calculations ... 0.704 sec (= 0.012 min) 7.5 %
|
|
****ORCA TERMINATED NORMALLY****
|
|
TOTAL RUN TIME: 0 days 0 hours 0 minutes 10 seconds 69 msec
|