8584 lines
433 KiB
Plaintext
8584 lines
433 KiB
Plaintext
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*****************
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* O R C A *
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*****************
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#,
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###
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####
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#####
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######
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########,
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,,################,,,,,
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,,#################################,,
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,,##########################################,,
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,#########################################, ''#####,
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,#############################################,, '####,
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,##################################################,,,,####,
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,###########'''' ''''###############################
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,#####'' ,,,,##########,,,, '''####''' '####
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,##' ,,,,###########################,,, '##
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' ,,###'''' '''############,,,
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,,##'' '''############,,,, ,,,,,,###''
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,#'' '''#######################'''
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' ''''####''''
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,#######, #######, ,#######, ##
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,#' '#, ## ## ,#' '#, #''# ,####, ,#,
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## ## ## ,#' ## #' '# #' ,# #
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## ## ####### ## ,######, #####, #
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'#, ,#' ## ## '#, ,#' ,# #, #, # #
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'#######' ## ## '#######' #' '# '####' # #
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#########################################################
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# -***- #
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# Department of theory and spectroscopy #
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# #
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# Frank Neese #
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# #
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# Directorship, Architecture, Infrastructure #
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# SHARK, DRIVERS #
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# Core code/Algorithms in most modules #
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# #
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# Max Planck Institute fuer Kohlenforschung #
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# Kaiser Wilhelm Platz 1 #
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# D-45470 Muelheim/Ruhr #
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# Germany #
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# #
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# All rights reserved #
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# -***- #
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#########################################################
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Program Version 6.1.0 - RELEASE -
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(GIT: $679e74b$)
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($2025-06-10 18:02:51 +0200$)
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With contributions from (in alphabetic order):
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[Max-Planck-Institut fuer Kohlenforschung]
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Daniel Aravena : Magnetic Suceptibility
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Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
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Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
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Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
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Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
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Dmytro Bykov : pre 5.0 version of the SCF Hessian
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Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
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Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
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Pauline Colinet : FMM embedding
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Dipayan Datta : RHF DLPNO-CCSD density
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Achintya Kumar Dutta : EOM-CC, STEOM-CC
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Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
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Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
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Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
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Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
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Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
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Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
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Ingolf Harden : AUTO-CI MPn and infrastructure
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Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
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Lee Huntington : MR-EOM, pCC
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Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
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Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
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Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
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Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
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Axel Koslowski : Symmetry handling
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Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
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Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
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Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
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Spencer Leger : CASSCF response
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Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
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Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
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Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
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Dimitrios Pantazis : SARC Basis sets
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Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
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Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
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Petra Pikulova : Analytic Raman intensities
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Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
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Shashank Vittal Rao : ES-AILFT, MagRelax
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Christoph Reimann : Effective Core Potentials
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Marius Retegan : Local ZFS, SOC
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Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
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Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
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Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
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Barbara Sandhoefer : DKH picture change effects
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Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
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Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
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Bernardo de Souza : ESD, SOC TD-DFT
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Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
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Van Anh Tran : RI-MP2 g-tensors
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Willem Van den Heuvel : Paramagnetic NMR
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Zikuan Wang : NOTCH, Electric field optimization
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Frank Wennmohs : Technical directorship and infrastructure
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Hang Xu : AUTO-CI-Response properties
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[FACCTs GmbH]
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Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
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Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
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APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
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DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
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MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
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Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
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[Other institutions]
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V. Asgeirsson : NEB
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Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
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Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
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Martin Brehm : Molecular dynamics
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Ronald Cardenas : ETS/NOCV
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Martina Colucci : COVALED
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Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
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Marvin Friede : D4 for Fr, Ra, Ac-Lr
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Lars Goerigk : TD-DFT with DH, B97 family of functionals
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Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
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Waldemar Hujo : DFT-NL
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H. Jonsson : NEB
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Holger Kruse : gCP
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Marcel Mueller : wB97X-3c, vDZP basis set
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Hagen Neugebauer : wr2SCAN, Native XTB
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Gianluca Regni : ADLD/ADEX
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Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
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Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
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We gratefully acknowledge several colleagues who have allowed us to
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interface, adapt or use parts of their codes:
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Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
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Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
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Ulf Ekstrom : XCFun DFT Library
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Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
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Frank Weinhold : gennbo (NPA and NBO analysis)
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Simon Mueller : openCOSMO-RS
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Christopher J. Cramer and Donald G. Truhlar : smd solvation model
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S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
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Liviu Ungur et al : ANISO software
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Your calculation uses the libint2 library for the computation of 2-el integrals
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For citations please refer to: http://libint.valeyev.net
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Your ORCA version has been built with support for libXC version: 7.0.0
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For citations please refer to: https://libxc.gitlab.io
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This ORCA versions uses:
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CBLAS interface : Fast vector & matrix operations
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LAPACKE interface : Fast linear algebra routines
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SCALAPACK package : Parallel linear algebra routines
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Shared memory : Shared parallel matrices
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BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED
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Core in use : SapphireRapids
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Copyright (c) 2011-2014, The OpenBLAS Project
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***********************************
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* Starting time: Thu Jul 16 11:40:59 2026
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* Host name: algochem-pc1
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* Process ID: 7620
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* Working dir.: /home/kilian/NMRProject/Vanilla/3,4-Dihydroxybenzaldehyd
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***********************************
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***************************************
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The coordinates will be read from file: orca.xyz
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***************************************
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Your calculation utilizes the atom-pairwise dispersion correction
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based on EEQ partial charges (D4)
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Warning: RI is on but no J-basis has been assigned. Assigning Def2/J (nothing to worry about!)
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================================================================================
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----- Orbital basis set information -----
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Your calculation utilizes the basis: def2-SVP
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F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005).
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----- AuxJ basis set information -----
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Your calculation utilizes the auxiliary basis: def2/J
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H-Rn: F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006).
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Fr-Lr: K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997).
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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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WARNING: Geometry Optimization
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===> : Switching off AutoStart
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For restart on a previous wavefunction, please use MOREAD
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================================================================================
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INPUT FILE
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================================================================================
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NAME = orca.inp
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| 1> !PBE D4 DEF2-SVP OPT
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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.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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* Geometry Optimization Run *
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*****************************
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Geometry optimization settings:
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Update method Update .... BFGS
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Choice of coordinates CoordSys .... (2022) Redundant Internals
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Initial Hessian InHess .... Almloef's Model
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Max. no of cycles MaxIter .... 50
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Convergence Tolerances:
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Energy Change TolE .... 5.0000e-06 Eh
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Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr
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RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr
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Max. Displacement TolMAXD .... 4.0000e-03 bohr
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RMS Displacement TolRMSD .... 2.0000e-03 bohr
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Strict Convergence .... False
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------------------------------------------------------------------------------
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ORCA OPTIMIZATION COORDINATE SETUP
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------------------------------------------------------------------------------
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The optimization will be done in redundant internal coordinates (2022)
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Making redundant internal coordinates ... (2022 redundants) done
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Evaluating the initial hessian ... (Almloef) done
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Evaluating the coordinates ... done
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Calculating the B-matrix .... done
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Calculating the G-matrix .... done
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The number of degrees of freedom .... 71
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-----------------------------------------------------------------
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Redundant Internal Coordinates
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-----------------------------------------------------------------
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Definition Initial Value Approx d2E/dq
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-----------------------------------------------------------------
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1. B(C 1,O 0) 1.3979 0.543598
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2. B(C 2,C 1) 1.3819 0.643598
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3. B(C 3,C 2) 1.3793 0.649902
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4. B(C 4,C 3) 1.4006 0.600859
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5. B(C 5,C 4) 1.4768 0.454205
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6. B(O 6,C 5) 1.2739 0.857295
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7. B(C 7,C 4) 1.3811 0.645465
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8. B(C 8,C 7) 1.3975 0.607744
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9. B(C 8,C 1) 1.3875 0.630506
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10. B(O 9,C 8) 1.3922 0.555181
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11. B(H 10,O 0) 1.0222 0.413732
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12. B(H 11,C 2) 1.0973 0.350570
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13. B(H 12,C 3) 1.0906 0.359367
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14. B(H 13,C 5) 1.0825 0.370149
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15. B(H 14,C 7) 1.0840 0.368071
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16. B(H 15,O 9) 1.0193 0.418176
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17. A(C 1,O 0,H 10) 121.2221 0.348117
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18. A(O 0,C 1,C 2) 122.4363 0.424011
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19. A(C 2,C 1,C 8) 118.0146 0.438322
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20. A(O 0,C 1,C 8) 119.5491 0.422456
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21. A(C 1,C 2,C 3) 122.4328 0.440726
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22. A(C 3,C 2,H 11) 119.3138 0.354123
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23. A(C 1,C 2,H 11) 118.2534 0.353539
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24. A(C 2,C 3,C 4) 118.5529 0.435298
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25. A(C 4,C 3,H 12) 120.9771 0.350922
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26. A(C 2,C 3,H 12) 120.4699 0.355614
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27. A(C 5,C 4,C 7) 119.3720 0.413542
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28. A(C 3,C 4,C 7) 120.5780 0.434761
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29. A(C 3,C 4,C 5) 120.0501 0.408325
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30. A(O 6,C 5,H 13) 122.4478 0.372417
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31. A(C 4,C 5,O 6) 119.3388 0.432227
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32. A(C 4,C 5,H 13) 118.2134 0.336498
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33. A(C 8,C 7,H 14) 121.8777 0.353024
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34. A(C 4,C 7,H 14) 118.9912 0.356647
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35. A(C 4,C 7,C 8) 119.1311 0.435654
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36. A(C 7,C 8,O 9) 118.3742 0.421274
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37. A(C 1,C 8,O 9) 120.3352 0.424051
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38. A(C 1,C 8,C 7) 121.2906 0.433819
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39. A(C 8,O 9,H 15) 116.2110 0.349987
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40. D(C 2,C 1,O 0,H 10) 110.9862 0.021350
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41. D(C 8,C 1,O 0,H 10) -69.0135 0.021350
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42. D(H 11,C 2,C 1,C 8) -179.9998 0.028801
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43. D(C 3,C 2,C 1,O 0) -179.9996 0.028801
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44. D(H 11,C 2,C 1,O 0) 0.0005 0.028801
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45. D(C 3,C 2,C 1,C 8) 0.0001 0.028801
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46. D(C 4,C 3,C 2,C 1) -0.0002 0.029408
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47. D(H 12,C 3,C 2,H 11) -0.0003 0.029408
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48. D(C 4,C 3,C 2,H 11) 179.9997 0.029408
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49. D(H 12,C 3,C 2,C 1) 179.9998 0.029408
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50. D(C 7,C 4,C 3,C 2) 0.0001 0.024893
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51. D(C 5,C 4,C 3,H 12) 0.0003 0.024893
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52. D(C 7,C 4,C 3,H 12) -179.9998 0.024893
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53. D(C 5,C 4,C 3,C 2) -179.9998 0.024893
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54. D(H 13,C 5,C 4,C 7) 179.9990 0.014058
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55. D(H 13,C 5,C 4,C 3) -0.0011 0.014058
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56. D(O 6,C 5,C 4,C 7) -0.0010 0.014058
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57. D(O 6,C 5,C 4,C 3) 179.9989 0.014058
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58. D(H 14,C 7,C 4,C 5) 0.0002 0.028980
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59. D(H 14,C 7,C 4,C 3) -179.9997 0.028980
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60. D(C 8,C 7,C 4,C 5) 179.9999 0.028980
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61. D(C 8,C 7,C 4,C 3) -0.0000 0.028980
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62. D(O 9,C 8,C 7,H 14) -0.0002 0.025498
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63. D(O 9,C 8,C 7,C 4) -179.9999 0.025498
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64. D(C 1,C 8,C 7,H 14) 179.9996 0.025498
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65. D(C 1,C 8,C 7,C 4) -0.0001 0.025498
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66. D(O 9,C 8,C 1,C 2) 179.9999 0.027566
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67. D(O 9,C 8,C 1,O 0) -0.0004 0.027566
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68. D(C 7,C 8,C 1,C 2) 0.0000 0.027566
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69. D(C 7,C 8,C 1,O 0) 179.9997 0.027566
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70. D(H 15,O 9,C 8,C 1) 110.1326 0.022312
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71. D(H 15,O 9,C 8,C 7) -69.8676 0.022312
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-----------------------------------------------------------------
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Number of atoms .... 16
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Number of degrees of freedom .... 71
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*************************************************************
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* GEOMETRY OPTIMIZATION CYCLE 1 *
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*************************************************************
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---------------------------------
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CARTESIAN COORDINATES (ANGSTROEM)
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---------------------------------
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O -2.910521 -0.398302 -0.222661
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C -1.515776 -0.342989 -0.146898
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C -0.739792 -1.466805 0.064326
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C 0.636372 -1.412144 0.139075
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C 1.265810 -0.169243 -0.005078
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C 2.737569 -0.072590 0.069265
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O 3.295908 1.064668 -0.063716
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C 0.521664 0.974759 -0.217344
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C -0.870747 0.877494 -0.286829
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O -1.605308 2.040474 -0.501300
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H -3.497447 0.008311 0.508838
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H -1.245858 -2.434069 0.175530
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H 1.217554 -2.319543 0.306898
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H 3.302301 -0.980895 0.236245
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H 1.035396 1.923210 -0.325342
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H -1.627126 2.707665 0.268992
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----------------------------
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CARTESIAN COORDINATES (A.U.)
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----------------------------
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NO LB ZA FRAG MASS X Y Z
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0 O 8.0000 0 15.999 -5.500088 -0.752682 -0.420768
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1 C 6.0000 0 12.011 -2.864402 -0.648155 -0.277597
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2 C 6.0000 0 12.011 -1.398004 -2.771860 0.121559
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3 C 6.0000 0 12.011 1.202569 -2.668565 0.262814
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4 C 6.0000 0 12.011 2.392034 -0.319823 -0.009596
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5 C 6.0000 0 12.011 5.173256 -0.137175 0.130892
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6 O 8.0000 0 15.999 6.228363 2.011931 -0.120406
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7 C 6.0000 0 12.011 0.985802 1.842028 -0.410721
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8 C 6.0000 0 12.011 -1.645473 1.658223 -0.542028
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9 O 8.0000 0 15.999 -3.033592 3.855937 -0.947320
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10 H 1.0000 0 1.008 -6.609217 0.015706 0.961564
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11 H 1.0000 0 1.008 -2.354330 -4.599724 0.331704
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12 H 1.0000 0 1.008 2.300844 -4.383301 0.579953
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13 H 1.0000 0 1.008 6.240445 -1.853623 0.446438
|
|
14 H 1.0000 0 1.008 1.956615 3.634340 -0.614807
|
|
15 H 1.0000 0 1.008 -3.074823 5.116745 0.508321
|
|
|
|
--------------------------------
|
|
INTERNAL COORDINATES (ANGSTROEM)
|
|
--------------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 1.397895981525 0.00000000 0.00000000
|
|
C 2 1 0 1.381929501924 122.43634027 0.00000000
|
|
C 3 2 1 1.379276111886 122.43282537 180.00037706
|
|
C 4 3 2 1.400633849032 118.55294794 0.00000000
|
|
C 5 4 3 1.476801692218 120.05007434 180.00023801
|
|
O 6 5 4 1.273884666619 119.33879537 179.99885873
|
|
C 5 4 3 1.381141086231 120.57795895 0.00000000
|
|
C 2 1 3 1.387523639039 119.54910475 180.00029236
|
|
O 9 2 1 1.392156655324 120.33519891 0.00000000
|
|
H 1 2 3 1.022206949813 121.22210827 110.98624209
|
|
H 3 2 1 1.097300675142 118.25336093 0.00000000
|
|
H 4 3 2 1.090554914552 120.46993472 179.99980482
|
|
H 6 5 4 1.082507517410 118.21342175 0.00000000
|
|
H 8 5 4 1.084040329152 118.99122508 180.00027963
|
|
H 10 9 2 1.019298592596 116.21098261 110.13256367
|
|
|
|
---------------------------
|
|
INTERNAL COORDINATES (A.U.)
|
|
---------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 2.641640568791 0.00000000 0.00000000
|
|
C 2 1 0 2.611468295023 122.43634027 0.00000000
|
|
C 3 2 1 2.606454114523 122.43282537 180.00037706
|
|
C 4 3 2 2.646814388570 118.55294794 0.00000000
|
|
C 5 4 3 2.790750752404 120.05007434 180.00023801
|
|
O 6 5 4 2.407293146111 119.33879537 179.99885873
|
|
C 5 4 3 2.609978405284 120.57795895 0.00000000
|
|
C 2 1 3 2.622039682125 119.54910475 180.00029236
|
|
O 9 2 1 2.630794814078 120.33519891 0.00000000
|
|
H 1 2 3 1.931691187338 121.22210827 110.98624209
|
|
H 3 2 1 2.073597762586 118.25336093 0.00000000
|
|
H 4 3 2 2.060850122506 120.46993472 179.99980482
|
|
H 6 5 4 2.045642745816 118.21342175 0.00000000
|
|
H 8 5 4 2.048539340224 118.99122508 180.00027963
|
|
H 10 9 2 1.926195188699 116.21098261 110.13256367
|
|
|
|
---------------------
|
|
BASIS SET INFORMATION
|
|
---------------------
|
|
There are 3 groups of distinct atoms
|
|
|
|
Group 1 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
|
|
Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
|
|
Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1}
|
|
|
|
Atom 0O basis set group => 1
|
|
Atom 1C basis set group => 2
|
|
Atom 2C basis set group => 2
|
|
Atom 3C basis set group => 2
|
|
Atom 4C basis set group => 2
|
|
Atom 5C basis set group => 2
|
|
Atom 6O basis set group => 1
|
|
Atom 7C basis set group => 2
|
|
Atom 8C basis set group => 2
|
|
Atom 9O basis set group => 1
|
|
Atom 10H basis set group => 3
|
|
Atom 11H basis set group => 3
|
|
Atom 12H basis set group => 3
|
|
Atom 13H basis set group => 3
|
|
Atom 14H basis set group => 3
|
|
Atom 15H basis set group => 3
|
|
---------------------------------
|
|
AUXILIARY/J BASIS SET INFORMATION
|
|
---------------------------------
|
|
There are 3 groups of distinct atoms
|
|
|
|
Group 1 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
|
|
Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
|
|
Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
|
|
|
|
Atom 0O basis set group => 1
|
|
Atom 1C basis set group => 2
|
|
Atom 2C basis set group => 2
|
|
Atom 3C basis set group => 2
|
|
Atom 4C basis set group => 2
|
|
Atom 5C basis set group => 2
|
|
Atom 6O basis set group => 1
|
|
Atom 7C basis set group => 2
|
|
Atom 8C basis set group => 2
|
|
Atom 9O basis set group => 1
|
|
Atom 10H basis set group => 3
|
|
Atom 11H basis set group => 3
|
|
Atom 12H basis set group => 3
|
|
Atom 13H basis set group => 3
|
|
Atom 14H basis set group => 3
|
|
Atom 15H basis set group => 3
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
ORCA STARTUP CALCULATIONS
|
|
-- RI-GTO INTEGRALS CHOSEN --
|
|
------------------------------------------------------------------------------
|
|
------------------------------------------------------------------------------
|
|
___
|
|
/ \ - P O W E R E D B Y -
|
|
/ \
|
|
| | | _ _ __ _____ __ __
|
|
| | | | | | | / \ | _ \ | | / |
|
|
\ \/ | | | | / \ | | | | | | / /
|
|
/ \ \ | |__| | / /\ \ | |_| | | |/ /
|
|
| | | | __ | / /__\ \ | / | \
|
|
| | | | | | | | __ | | \ | |\ \
|
|
\ / | | | | | | | | | |\ \ | | \ \
|
|
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
|
|
|
|
- O R C A' S B I G F R I E N D -
|
|
&
|
|
- I N T E G R A L F E E D E R -
|
|
|
|
v1 FN, 2020, v2 2021, v3 2022-2024
|
|
------------------------------------------------------------------------------
|
|
|
|
|
|
----------------------
|
|
SHARK INTEGRAL PACKAGE
|
|
----------------------
|
|
|
|
Number of atoms ... 16
|
|
Number of basis functions ... 170
|
|
Number of shells ... 78
|
|
Maximum angular momentum ... 2
|
|
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 ... 556
|
|
# of shells in Aux-J ... 180
|
|
Maximum angular momentum in Aux-J ... 4
|
|
Auxiliary J/K fitting basis ... NOT available
|
|
Auxiliary Correlation fitting basis ... NOT available
|
|
Auxiliary 'external' fitting basis ... NOT available
|
|
|
|
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 78
|
|
=> 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 ... 3081
|
|
Shell pairs after pre-screening ... 2786
|
|
Total number of primitive shell pairs ... 11473
|
|
Primitive shell pairs kept ... 7440
|
|
la=0 lb=0: 811 shell pairs
|
|
la=1 lb=0: 1000 shell pairs
|
|
la=1 lb=1: 324 shell pairs
|
|
la=2 lb=0: 368 shell pairs
|
|
la=2 lb=1: 234 shell pairs
|
|
la=2 lb=2: 49 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 170 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 6.96
|
|
MB left = 4089.04
|
|
MB needed = 0.44
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 487.108799363501 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 1.961e-04
|
|
Time for diagonalization ... 0.003 sec
|
|
Threshold for overlap eigenvalues ... 1.000e-07
|
|
Number of eigenvalues below threshold ... 0
|
|
Time for construction of square roots ... 0.001 sec
|
|
Total time needed ... 0.005 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
|
|
|
|
Total number of grid points ... 79644
|
|
Total number of batches ... 1252
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 4978
|
|
Grids setup in 0.3 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 0.4 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 21.3 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 .... 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 .... 556
|
|
|
|
|
|
General Settings:
|
|
Integral files IntName .... orca
|
|
Hartree-Fock type HFTyp .... RHF
|
|
Total Charge Charge .... 0
|
|
Multiplicity Mult .... 1
|
|
Number of Electrons NEL .... 72
|
|
Basis Dimension Dim .... 170
|
|
Nuclear Repulsion ENuc .... 487.1087993635 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 ( 0.1 sec)
|
|
Mapping shells ... done
|
|
Starting the XC term evaluation ... done ( 0.0 sec)
|
|
promolecular density results
|
|
# of electrons = 71.994745536
|
|
EX = -61.975386195
|
|
EC = -2.407181703
|
|
EX+EC = -64.382567898
|
|
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 ( 0.1 sec)
|
|
------------------
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
Finished Guess after 0.5 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 9.6 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 -494.8279329806718465 0.00e+00 1.73e-02 1.94e-01 2.29e-01 0.700 0.1
|
|
Warning: op=0 Small HOMO/LUMO gap ( 0.088) - skipping pre-diagonalization
|
|
Will do a full diagonalization
|
|
2 -494.9438083941833497 -1.16e-01 9.73e-03 8.38e-02 7.66e-02 0.700 0.1
|
|
***Turning on AO-DIIS***
|
|
3 -494.9800903238401020 -3.63e-02 3.74e-03 2.81e-02 2.06e-02 0.700 0.1
|
|
4 -495.0033249815618888 -2.32e-02 5.92e-03 3.95e-02 1.68e-02 0.000 0.1
|
|
5 -495.0564921931631375 -5.32e-02 1.61e-03 1.29e-02 6.55e-03 0.000 0.1
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
6 -495.0569570736689116 -4.65e-04 6.52e-04 3.64e-03 2.25e-03 0.1
|
|
*** Restarting incremental Fock matrix formation ***
|
|
7 -495.0570070732564432 -5.00e-05 4.89e-04 3.33e-03 4.32e-04 0.1
|
|
8 -495.0569881723618550 1.89e-05 3.37e-04 3.85e-03 1.28e-03 0.1
|
|
9 -495.0570160499387953 -2.79e-05 2.39e-04 1.44e-03 2.75e-04 0.1
|
|
10 -495.0570114430949502 4.61e-06 1.36e-04 1.10e-03 3.88e-04 0.1
|
|
11 -495.0570176497400894 -6.21e-06 1.20e-04 5.52e-04 1.65e-04 0.1
|
|
12 -495.0570171451835790 5.05e-07 6.38e-05 3.46e-04 1.69e-04 0.1
|
|
13 -495.0570181641426757 -1.02e-06 4.06e-05 3.00e-04 3.43e-05 0.1
|
|
14 -495.0570180838757892 8.03e-08 2.30e-05 1.52e-04 5.72e-05 0.1
|
|
15 -495.0570182098088594 -1.26e-07 1.09e-05 7.97e-05 8.79e-06 0.1
|
|
16 -495.0570182007593871 9.05e-09 6.38e-06 5.42e-05 1.73e-05 0.1
|
|
**** Energy Check signals convergence ****
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 16 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -495.05701821517249 Eh -13471.18633 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 487.10879936350130 Eh 13254.90430 eV
|
|
Electronic Energy : -982.16581757867380 Eh -26726.09062 eV
|
|
One Electron Energy: -1640.94412490212403 Eh -44652.35972 eV
|
|
Two Electron Energy: 658.77830732345024 Eh 17926.26910 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -985.69536623271983 Eh -26822.13453 eV
|
|
Kinetic Energy : 490.63834801754734 Eh 13350.94820 eV
|
|
Virial Ratio : 2.00900596175468
|
|
|
|
DFT components:
|
|
N(Alpha) : 36.000007909837 electrons
|
|
N(Beta) : 36.000007909837 electrons
|
|
N(Total) : 72.000015819675 electrons
|
|
E(X) : -62.850780229981 Eh
|
|
E(C) : -2.429945122528 Eh
|
|
E(XC) : -65.280725352508 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... -9.0495e-09 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 5.4171e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 6.3844e-06 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 2.2512e-03 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 1.7310e-05 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 3.4089e-05 Tolerance : 1.0000e-05
|
|
|
|
|
|
----------------
|
|
ORBITAL ENERGIES
|
|
----------------
|
|
|
|
NO OCC E(Eh) E(eV)
|
|
0 2.0000 -18.785053 -511.1673
|
|
1 2.0000 -18.782610 -511.1008
|
|
2 2.0000 -18.746947 -510.1304
|
|
3 2.0000 -9.974879 -271.4303
|
|
4 2.0000 -9.968397 -271.2539
|
|
5 2.0000 -9.961666 -271.0707
|
|
6 2.0000 -9.916100 -269.8308
|
|
7 2.0000 -9.911406 -269.7031
|
|
8 2.0000 -9.910205 -269.6704
|
|
9 2.0000 -9.906931 -269.5813
|
|
10 2.0000 -0.948801 -25.8182
|
|
11 2.0000 -0.925310 -25.1790
|
|
12 2.0000 -0.909059 -24.7368
|
|
13 2.0000 -0.787475 -21.4283
|
|
14 2.0000 -0.691810 -18.8251
|
|
15 2.0000 -0.678646 -18.4669
|
|
16 2.0000 -0.591903 -16.1065
|
|
17 2.0000 -0.568839 -15.4789
|
|
18 2.0000 -0.524055 -14.2603
|
|
19 2.0000 -0.512225 -13.9383
|
|
20 2.0000 -0.479476 -13.0472
|
|
21 2.0000 -0.449007 -12.2181
|
|
22 2.0000 -0.423328 -11.5193
|
|
23 2.0000 -0.393402 -10.7050
|
|
24 2.0000 -0.388958 -10.5841
|
|
25 2.0000 -0.378856 -10.3092
|
|
26 2.0000 -0.361053 -9.8247
|
|
27 2.0000 -0.349196 -9.5021
|
|
28 2.0000 -0.333402 -9.0723
|
|
29 2.0000 -0.328593 -8.9415
|
|
30 2.0000 -0.302305 -8.2261
|
|
31 2.0000 -0.262520 -7.1435
|
|
32 2.0000 -0.256502 -6.9798
|
|
33 2.0000 -0.234055 -6.3690
|
|
34 2.0000 -0.219666 -5.9774
|
|
35 2.0000 -0.204134 -5.5548
|
|
36 0.0000 -0.099285 -2.7017
|
|
37 0.0000 -0.049850 -1.3565
|
|
38 0.0000 -0.011874 -0.3231
|
|
39 0.0000 -0.000890 -0.0242
|
|
40 0.0000 0.026283 0.7152
|
|
41 0.0000 0.047075 1.2810
|
|
42 0.0000 0.073353 1.9960
|
|
43 0.0000 0.102270 2.7829
|
|
44 0.0000 0.119275 3.2456
|
|
45 0.0000 0.121326 3.3014
|
|
46 0.0000 0.143097 3.8939
|
|
*Only the first 10 virtual orbitals were printed.
|
|
|
|
********************************
|
|
* MULLIKEN POPULATION ANALYSIS *
|
|
********************************
|
|
|
|
-----------------------
|
|
MULLIKEN ATOMIC CHARGES
|
|
-----------------------
|
|
0 O : -0.265573
|
|
1 C : 0.188719
|
|
2 C : -0.059423
|
|
3 C : 0.023636
|
|
4 C : -0.010854
|
|
5 C : 0.170630
|
|
6 O : -0.222991
|
|
7 C : -0.027953
|
|
8 C : 0.106375
|
|
9 O : -0.267550
|
|
10 H : 0.214120
|
|
11 H : -0.009245
|
|
12 H : -0.014546
|
|
13 H : -0.016174
|
|
14 H : -0.019400
|
|
15 H : 0.210229
|
|
Sum of atomic charges: -0.0000000
|
|
|
|
--------------------------------
|
|
MULLIKEN REDUCED ORBITAL CHARGES
|
|
--------------------------------
|
|
0 O s : 3.707029 s : 3.707029
|
|
pz : 1.544908 p : 4.548008
|
|
px : 1.214859
|
|
py : 1.788242
|
|
dz2 : 0.001757 d : 0.010536
|
|
dxz : 0.002979
|
|
dyz : 0.001531
|
|
dx2y2 : 0.002477
|
|
dxy : 0.001790
|
|
|
|
1 C s : 2.982371 s : 2.982371
|
|
pz : 1.006537 p : 2.759306
|
|
px : 0.747705
|
|
py : 1.005065
|
|
dz2 : 0.004897 d : 0.069604
|
|
dxz : 0.013647
|
|
dyz : 0.006490
|
|
dx2y2 : 0.021358
|
|
dxy : 0.023213
|
|
|
|
2 C s : 3.284683 s : 3.284683
|
|
pz : 1.002127 p : 2.742853
|
|
px : 0.857925
|
|
py : 0.882802
|
|
dz2 : 0.002535 d : 0.031887
|
|
dxz : 0.005905
|
|
dyz : 0.003341
|
|
dx2y2 : 0.008321
|
|
dxy : 0.011784
|
|
|
|
3 C s : 3.221478 s : 3.221478
|
|
pz : 0.980076 p : 2.722052
|
|
px : 0.887660
|
|
py : 0.854316
|
|
dz2 : 0.002258 d : 0.032834
|
|
dxz : 0.005773
|
|
dyz : 0.003520
|
|
dx2y2 : 0.009794
|
|
dxy : 0.011488
|
|
|
|
4 C s : 3.052593 s : 3.052593
|
|
pz : 1.012834 p : 2.919252
|
|
px : 0.947987
|
|
py : 0.958431
|
|
dz2 : 0.003141 d : 0.039009
|
|
dxz : 0.004134
|
|
dyz : 0.007099
|
|
dx2y2 : 0.013543
|
|
dxy : 0.011093
|
|
|
|
5 C s : 3.167783 s : 3.167783
|
|
pz : 0.813139 p : 2.588499
|
|
px : 0.925472
|
|
py : 0.849888
|
|
dz2 : 0.003963 d : 0.073088
|
|
dxz : 0.006899
|
|
dyz : 0.009720
|
|
dx2y2 : 0.027638
|
|
dxy : 0.024868
|
|
|
|
6 O s : 3.798023 s : 3.798023
|
|
pz : 1.297042 p : 4.410296
|
|
px : 1.730938
|
|
py : 1.382317
|
|
dz2 : 0.001663 d : 0.014671
|
|
dxz : 0.000998
|
|
dyz : 0.003656
|
|
dx2y2 : 0.003975
|
|
dxy : 0.004380
|
|
|
|
7 C s : 3.370831 s : 3.370831
|
|
pz : 0.958564 p : 2.626371
|
|
px : 0.881771
|
|
py : 0.786035
|
|
dz2 : 0.002501 d : 0.030751
|
|
dxz : 0.005668
|
|
dyz : 0.003331
|
|
dx2y2 : 0.010036
|
|
dxy : 0.009215
|
|
|
|
8 C s : 3.019082 s : 3.019082
|
|
pz : 1.021144 p : 2.805430
|
|
px : 0.878505
|
|
py : 0.905781
|
|
dz2 : 0.004841 d : 0.069113
|
|
dxz : 0.008156
|
|
dyz : 0.011603
|
|
dx2y2 : 0.022053
|
|
dxy : 0.022461
|
|
|
|
9 O s : 3.720300 s : 3.720300
|
|
pz : 1.506811 p : 4.535782
|
|
px : 1.744415
|
|
py : 1.284556
|
|
dz2 : 0.002203 d : 0.011469
|
|
dxz : 0.001512
|
|
dyz : 0.003674
|
|
dx2y2 : 0.001591
|
|
dxy : 0.002489
|
|
|
|
10 H s : 0.723950 s : 0.723950
|
|
pz : 0.024009 p : 0.061930
|
|
px : 0.018612
|
|
py : 0.019309
|
|
|
|
11 H s : 0.986520 s : 0.986520
|
|
pz : 0.004884 p : 0.022724
|
|
px : 0.006034
|
|
py : 0.011807
|
|
|
|
12 H s : 0.991459 s : 0.991459
|
|
pz : 0.005319 p : 0.023087
|
|
px : 0.006653
|
|
py : 0.011115
|
|
|
|
13 H s : 0.995201 s : 0.995201
|
|
pz : 0.003375 p : 0.020973
|
|
px : 0.006730
|
|
py : 0.010869
|
|
|
|
14 H s : 0.995456 s : 0.995456
|
|
pz : 0.004740 p : 0.023943
|
|
px : 0.007123
|
|
py : 0.012081
|
|
|
|
15 H s : 0.727006 s : 0.727006
|
|
pz : 0.024661 p : 0.062765
|
|
px : 0.016119
|
|
py : 0.021985
|
|
|
|
|
|
|
|
*******************************
|
|
* LOEWDIN POPULATION ANALYSIS *
|
|
*******************************
|
|
|
|
----------------------
|
|
LOEWDIN ATOMIC CHARGES
|
|
----------------------
|
|
0 O : -0.101926
|
|
1 C : 0.031696
|
|
2 C : -0.040458
|
|
3 C : -0.016538
|
|
4 C : -0.085368
|
|
5 C : 0.115965
|
|
6 O : -0.167542
|
|
7 C : -0.009148
|
|
8 C : 0.015944
|
|
9 O : -0.103808
|
|
10 H : 0.129859
|
|
11 H : 0.038756
|
|
12 H : 0.033088
|
|
13 H : -0.002565
|
|
14 H : 0.037326
|
|
15 H : 0.124719
|
|
|
|
-------------------------------
|
|
LOEWDIN REDUCED ORBITAL CHARGES
|
|
-------------------------------
|
|
0 O s : 3.443721 s : 3.443721
|
|
pz : 1.577247 p : 4.637409
|
|
px : 1.278979
|
|
py : 1.781183
|
|
dz2 : 0.003127 d : 0.020797
|
|
dxz : 0.006412
|
|
dyz : 0.002271
|
|
dx2y2 : 0.005315
|
|
dxy : 0.003671
|
|
|
|
1 C s : 2.846432 s : 2.846432
|
|
pz : 0.985393 p : 2.955536
|
|
px : 0.872015
|
|
py : 1.098129
|
|
dz2 : 0.011438 d : 0.166336
|
|
dxz : 0.025168
|
|
dyz : 0.014054
|
|
dx2y2 : 0.054114
|
|
dxy : 0.061561
|
|
|
|
2 C s : 2.862240 s : 2.862240
|
|
pz : 0.987919 p : 3.088500
|
|
px : 1.062219
|
|
py : 1.038362
|
|
dz2 : 0.006905 d : 0.089718
|
|
dxz : 0.013283
|
|
dyz : 0.006729
|
|
dx2y2 : 0.027246
|
|
dxy : 0.035556
|
|
|
|
3 C s : 2.857930 s : 2.857930
|
|
pz : 0.969832 p : 3.067789
|
|
px : 1.055021
|
|
py : 1.042936
|
|
dz2 : 0.005925 d : 0.090819
|
|
dxz : 0.012452
|
|
dyz : 0.007305
|
|
dx2y2 : 0.030442
|
|
dxy : 0.034695
|
|
|
|
4 C s : 2.861009 s : 2.861009
|
|
pz : 0.989555 p : 3.115126
|
|
px : 1.051221
|
|
py : 1.074349
|
|
dz2 : 0.008735 d : 0.109233
|
|
dxz : 0.008482
|
|
dyz : 0.015787
|
|
dx2y2 : 0.041296
|
|
dxy : 0.034934
|
|
|
|
5 C s : 2.900541 s : 2.900541
|
|
pz : 0.800945 p : 2.810314
|
|
px : 1.023595
|
|
py : 0.985774
|
|
dz2 : 0.009984 d : 0.173180
|
|
dxz : 0.013413
|
|
dyz : 0.018103
|
|
dx2y2 : 0.072338
|
|
dxy : 0.059343
|
|
|
|
6 O s : 3.599702 s : 3.599702
|
|
pz : 1.297361 p : 4.542452
|
|
px : 1.747224
|
|
py : 1.497866
|
|
dz2 : 0.003575 d : 0.025388
|
|
dxz : 0.001244
|
|
dyz : 0.004666
|
|
dx2y2 : 0.007125
|
|
dxy : 0.008779
|
|
|
|
7 C s : 2.865805 s : 2.865805
|
|
pz : 0.954238 p : 3.055435
|
|
px : 1.042529
|
|
py : 1.058668
|
|
dz2 : 0.006745 d : 0.087907
|
|
dxz : 0.012535
|
|
dyz : 0.006740
|
|
dx2y2 : 0.031838
|
|
dxy : 0.030050
|
|
|
|
8 C s : 2.851299 s : 2.851299
|
|
pz : 0.995884 p : 2.967837
|
|
px : 1.033261
|
|
py : 0.938692
|
|
dz2 : 0.010755 d : 0.164920
|
|
dxz : 0.016122
|
|
dyz : 0.022164
|
|
dx2y2 : 0.058096
|
|
dxy : 0.057783
|
|
|
|
9 O s : 3.450906 s : 3.450906
|
|
pz : 1.550806 p : 4.630693
|
|
px : 1.738453
|
|
py : 1.341434
|
|
dz2 : 0.003776 d : 0.022209
|
|
dxz : 0.001696
|
|
dyz : 0.008188
|
|
dx2y2 : 0.003350
|
|
dxy : 0.005199
|
|
|
|
10 H s : 0.716439 s : 0.716439
|
|
pz : 0.064022 p : 0.153702
|
|
px : 0.041225
|
|
py : 0.048455
|
|
|
|
11 H s : 0.893297 s : 0.893297
|
|
pz : 0.014662 p : 0.067947
|
|
px : 0.017657
|
|
py : 0.035628
|
|
|
|
12 H s : 0.897832 s : 0.897832
|
|
pz : 0.015383 p : 0.069080
|
|
px : 0.020287
|
|
py : 0.033410
|
|
|
|
13 H s : 0.931133 s : 0.931133
|
|
pz : 0.011233 p : 0.071431
|
|
px : 0.021872
|
|
py : 0.038326
|
|
|
|
14 H s : 0.888370 s : 0.888370
|
|
pz : 0.014359 p : 0.074305
|
|
px : 0.022658
|
|
py : 0.037287
|
|
|
|
15 H s : 0.720117 s : 0.720117
|
|
pz : 0.066590 p : 0.155164
|
|
px : 0.037960
|
|
py : 0.050614
|
|
|
|
|
|
|
|
*****************************
|
|
* MAYER POPULATION ANALYSIS *
|
|
*****************************
|
|
|
|
NA - Mulliken gross atomic population
|
|
ZA - Total nuclear charge
|
|
QA - Mulliken gross atomic charge
|
|
VA - Mayer's total valence
|
|
BVA - Mayer's bonded valence
|
|
FA - Mayer's free valence
|
|
|
|
ATOM NA ZA QA VA BVA FA
|
|
0 O 8.2656 8.0000 -0.2656 2.1662 2.1662 0.0000
|
|
1 C 5.8113 6.0000 0.1887 3.8734 3.8734 -0.0000
|
|
2 C 6.0594 6.0000 -0.0594 3.8429 3.8429 -0.0000
|
|
3 C 5.9764 6.0000 0.0236 3.7314 3.7314 0.0000
|
|
4 C 6.0109 6.0000 -0.0109 3.6589 3.6589 -0.0000
|
|
5 C 5.8294 6.0000 0.1706 4.0397 4.0397 -0.0000
|
|
6 O 8.2230 8.0000 -0.2230 2.2494 2.2494 0.0000
|
|
7 C 6.0280 6.0000 -0.0280 3.7795 3.7795 0.0000
|
|
8 C 5.8936 6.0000 0.1064 3.8788 3.8788 -0.0000
|
|
9 O 8.2676 8.0000 -0.2676 2.1462 2.1462 0.0000
|
|
10 H 0.7859 1.0000 0.2141 0.9849 0.9849 -0.0000
|
|
11 H 1.0092 1.0000 -0.0092 0.9975 0.9975 -0.0000
|
|
12 H 1.0145 1.0000 -0.0145 0.9883 0.9883 -0.0000
|
|
13 H 1.0162 1.0000 -0.0162 0.9818 0.9818 -0.0000
|
|
14 H 1.0194 1.0000 -0.0194 1.0368 1.0368 0.0000
|
|
15 H 0.7898 1.0000 0.2102 0.9816 0.9816 0.0000
|
|
|
|
Mayer bond orders larger than 0.100000
|
|
B( 0-O , 1-C ) : 1.1554 B( 0-O , 10-H ) : 0.9234 B( 1-C , 2-C ) : 1.3425
|
|
B( 1-C , 8-C ) : 1.2808 B( 2-C , 3-C ) : 1.3626 B( 2-C , 11-H ) : 0.9839
|
|
B( 3-C , 4-C ) : 1.2836 B( 3-C , 12-H ) : 0.9895 B( 4-C , 5-C ) : 1.0165
|
|
B( 4-C , 7-C ) : 1.3009 B( 5-C , 6-O ) : 2.0524 B( 5-C , 13-H ) : 0.9459
|
|
B( 7-C , 8-C ) : 1.3172 B( 7-C , 14-H ) : 0.9982 B( 8-C , 9-O ) : 1.1285
|
|
B( 9-O , 15-H ) : 0.9356
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 1 sec
|
|
|
|
Total time .... 1.749 sec
|
|
Sum of individual times .... 1.678 sec ( 95.9%)
|
|
|
|
SCF preparation .... 0.422 sec ( 24.1%)
|
|
Fock matrix formation .... 1.102 sec ( 63.0%)
|
|
Startup .... 0.002 sec ( 0.2% of F)
|
|
Split-RI-J .... 0.378 sec ( 34.3% of F)
|
|
XC integration .... 0.723 sec ( 65.6% of F)
|
|
XC Preparation .... 0.000 sec ( 0.0% of XC)
|
|
Basis function eval. .... 0.222 sec ( 30.7% of XC)
|
|
Density eval. .... 0.120 sec ( 16.6% of XC)
|
|
XC-Functional eval. .... 0.041 sec ( 5.7% of XC)
|
|
XC-Potential eval. .... 0.156 sec ( 21.5% of XC)
|
|
Diagonalization .... 0.000 sec ( 0.0%)
|
|
Density matrix formation .... 0.018 sec ( 1.0%)
|
|
Total Energy calculation .... 0.010 sec ( 0.6%)
|
|
Population analysis .... 0.006 sec ( 0.4%)
|
|
Orbital Transformation .... 0.012 sec ( 0.7%)
|
|
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
|
|
DIIS solution .... 0.056 sec ( 3.2%)
|
|
SOSCF solution .... 0.053 sec ( 3.0%)
|
|
Finished LeanSCF after 1.8 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 9.8 MB
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
DFT DISPERSION CORRECTION
|
|
|
|
DFTD4 V3.4.0
|
|
-------------------------------------------------------------------------------
|
|
The PBE functional is recognized
|
|
Active option DFTDOPT ... 5
|
|
|
|
------------------------- ----------------
|
|
Dispersion correction -0.016897301
|
|
------------------------- ----------------
|
|
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -495.073915515843
|
|
------------------------- --------------------
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
ORCA SCF GRADIENT CALCULATION
|
|
------------------------------------------------------------------------------
|
|
|
|
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
|
|
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
|
|
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
|
|
XC gradient ... done ( 0.3 sec)
|
|
Dispersion correction ... done ( 0.0 sec)
|
|
|
|
-------------------
|
|
DISPERSION GRADIENT
|
|
-------------------
|
|
|
|
1 O : -0.000401793 -0.000086586 0.000003497
|
|
2 C : -0.000269961 -0.000067029 -0.000017105
|
|
3 C : -0.000133006 -0.000336791 0.000031992
|
|
4 C : 0.000089365 -0.000338574 0.000051791
|
|
5 C : 0.000256338 -0.000048434 0.000017456
|
|
6 C : 0.000394910 -0.000003046 0.000024647
|
|
7 O : 0.000319071 0.000131576 0.000000206
|
|
8 C : 0.000085708 0.000220611 -0.000038244
|
|
9 C : -0.000206070 0.000197283 -0.000051636
|
|
10 O : -0.000163191 0.000381850 -0.000051769
|
|
11 H : -0.000089197 -0.000012802 0.000007376
|
|
12 H : -0.000047797 -0.000115012 0.000011413
|
|
13 H : 0.000035687 -0.000124438 0.000020197
|
|
14 H : 0.000113660 -0.000004481 0.000007584
|
|
15 H : 0.000059228 0.000116222 -0.000017705
|
|
16 H : -0.000042952 0.000089652 0.000000300
|
|
|
|
Difference to translation invariance:
|
|
: -0.0000000000 -0.0000000000 0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: 0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Norm of the Dispersion gradient ... 0.0011162193
|
|
RMS gradient ... 0.0001611124
|
|
MAX gradient ... 0.0004017933
|
|
|
|
------------------
|
|
CARTESIAN GRADIENT
|
|
------------------
|
|
|
|
1 O : 0.005019931 0.006199451 -0.012720748
|
|
2 C : 0.047778739 -0.011923419 -0.010572137
|
|
3 C : 0.010662182 0.032088950 -0.001189288
|
|
4 C : -0.003143266 -0.003313848 0.002297640
|
|
5 C : -0.025468479 0.018938060 -0.004266412
|
|
6 C : -0.003226433 -0.089873384 0.012901426
|
|
7 O : 0.015145692 0.058906527 -0.007794109
|
|
8 C : 0.015815572 -0.000487366 0.001538999
|
|
9 C : -0.007863615 -0.054408058 -0.005383758
|
|
10 O : 0.011299341 -0.011072176 -0.017786693
|
|
11 H : -0.037086267 0.006957803 0.023632475
|
|
12 H : 0.003538224 0.001393131 -0.000704473
|
|
13 H : -0.004064167 0.005273320 -0.001139266
|
|
14 H : -0.014537501 0.021183664 -0.003997155
|
|
15 H : -0.003724358 -0.009764639 0.001275572
|
|
16 H : -0.010145594 0.029901985 0.023907928
|
|
|
|
Difference to translation invariance:
|
|
: -0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: 0.0000659754 0.0000695970 -0.0001531727
|
|
|
|
Norm of the Cartesian gradient ... 0.1588763617
|
|
RMS gradient ... 0.0229318276
|
|
MAX gradient ... 0.0898733837
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF gradient time .... 0.424 sec
|
|
|
|
Densities .... 0.000 sec ( 0.1%)
|
|
One electron gradient .... 0.016 sec ( 3.7%)
|
|
RI-J Coulomb gradient .... 0.112 sec ( 26.5%)
|
|
XC gradient .... 0.261 sec ( 61.6%)
|
|
|
|
Maximum memory used throughout the entire SCFGRAD-calculation: 29.6 MB
|
|
------------------------------------------------------------------------------
|
|
ORCA GEOMETRY RELAXATION STEP
|
|
------------------------------------------------------------------------------
|
|
|
|
Reading the OPT-File .... done
|
|
Getting information on internals .... done
|
|
Copying old internal coords+grads .... done
|
|
Making the new internal coordinates .... (2022 redundants) done
|
|
Validating the new internal coordinates .... (2022 redundants) done
|
|
Calculating the B-matrix .... done
|
|
Calculating the G,G- and P matrices .... done
|
|
Transforming gradient to internals .... done
|
|
Projecting the internal gradient .... done
|
|
Number of atoms .... 16
|
|
Number of internal coordinates .... 71
|
|
Current Energy .... -495.073915516 Eh
|
|
Current gradient norm .... 0.158876362 Eh/bohr
|
|
Maximum allowed component of the step .... 0.300
|
|
Current trust radius .... 0.300
|
|
Evaluating the initial hessian .... (Almloef) done
|
|
Projecting the Hessian .... done
|
|
Forming the augmented Hessian .... done
|
|
Diagonalizing the augmented Hessian .... done
|
|
Last element of RFO vector .... 0.960641298
|
|
Lowest eigenvalues of augmented Hessian:
|
|
-0.027338806 0.014058327 0.014058581 0.021763809 0.022888135
|
|
Length of the computed step .... 0.289173307
|
|
The final length of the internal step .... 0.289173307
|
|
Converting the step to Cartesian space:
|
|
Initial RMS(Int)= 0.0343185577
|
|
Transforming coordinates:
|
|
Iter 0: RMS(Cart)= 0.0445205536 RMS(Int)= 2.1053718788
|
|
Iter 5: RMS(Cart)= 0.0000001116 RMS(Int)= 0.0000000894
|
|
done
|
|
Storing new coordinates .... done
|
|
|
|
.--------------------.
|
|
----------------------|Geometry convergence|-------------------------
|
|
Item value Tolerance Converged
|
|
---------------------------------------------------------------------
|
|
RMS gradient 0.0140543559 0.0001000000 NO
|
|
MAX gradient 0.0600425363 0.0003000000 NO
|
|
RMS step 0.0343185577 0.0020000000 NO
|
|
MAX step 0.1092299200 0.0040000000 NO
|
|
-------------------------------------------------------------------------
|
|
........................................................
|
|
Max(Bonds) 0.0492 Max(Angles) 4.90
|
|
Max(Dihed) 6.26 Max(Improp) 0.00
|
|
---------------------------------------------------------------------
|
|
|
|
The optimization has not yet converged - more geometry cycles are needed
|
|
|
|
|
|
---------------------------------------------------------------------------
|
|
Redundant Internal Coordinates
|
|
(Angstroem and degrees)
|
|
|
|
Definition Value dE/dq Step New-Value
|
|
----------------------------------------------------------------------------
|
|
1. B(C 1,O 0) 1.3979 0.030882 -0.0286 1.3693
|
|
2. B(C 2,C 1) 1.3819 -0.021893 0.0175 1.3994
|
|
3. B(C 3,C 2) 1.3793 -0.017916 0.0141 1.3934
|
|
4. B(C 4,C 3) 1.4006 -0.014498 0.0121 1.4127
|
|
5. B(C 5,C 4) 1.4768 -0.003193 0.0035 1.4803
|
|
6. B(O 6,C 5) 1.2739 0.060043 -0.0359 1.2380
|
|
7. B(C 7,C 4) 1.3811 -0.026723 0.0208 1.4019
|
|
8. B(C 8,C 7) 1.3975 -0.004847 0.0039 1.4015
|
|
9. B(C 8,C 1) 1.3875 -0.028278 0.0229 1.4104
|
|
10. B(O 9,C 8) 1.3922 0.014179 -0.0129 1.3793
|
|
11. B(H 10,O 0) 1.0222 0.040971 -0.0492 0.9731
|
|
12. B(H 11,C 2) 1.0973 -0.002931 0.0041 1.1014
|
|
13. B(H 12,C 3) 1.0906 -0.006729 0.0092 1.0998
|
|
14. B(H 13,C 5) 1.0825 -0.025977 0.0346 1.1171
|
|
15. B(H 14,C 7) 1.0840 -0.010435 0.0140 1.0980
|
|
16. B(H 15,O 9) 1.0193 0.037854 -0.0450 0.9743
|
|
17. A(C 1,O 0,H 10) 121.22 0.032097 -4.90 116.32
|
|
18. A(O 0,C 1,C 2) 122.44 0.011613 -1.49 120.94
|
|
19. A(C 2,C 1,C 8) 118.01 -0.006849 0.90 118.92
|
|
20. A(O 0,C 1,C 8) 119.55 -0.004763 0.59 120.14
|
|
21. A(C 1,C 2,C 3) 122.43 0.008388 -1.04 121.39
|
|
22. A(C 3,C 2,H 11) 119.31 -0.006708 0.90 120.21
|
|
23. A(C 1,C 2,H 11) 118.25 -0.001680 0.14 118.40
|
|
24. A(C 2,C 3,C 4) 118.55 -0.005269 0.69 119.24
|
|
25. A(C 4,C 3,H 12) 120.98 0.003225 -0.44 120.54
|
|
26. A(C 2,C 3,H 12) 120.47 0.002044 -0.25 120.22
|
|
27. A(C 5,C 4,C 7) 119.37 -0.001559 0.22 119.60
|
|
28. A(C 3,C 4,C 7) 120.58 0.002467 -0.37 120.21
|
|
29. A(C 3,C 4,C 5) 120.05 -0.000907 0.14 120.19
|
|
30. A(O 6,C 5,H 13) 122.45 0.010789 -1.39 121.06
|
|
31. A(C 4,C 5,O 6) 119.34 -0.019209 2.53 121.87
|
|
32. A(C 4,C 5,H 13) 118.21 0.008419 -1.15 117.06
|
|
33. A(C 8,C 7,H 14) 121.88 0.003856 -0.51 121.37
|
|
34. A(C 4,C 7,H 14) 118.99 0.001003 -0.08 118.91
|
|
35. A(C 4,C 7,C 8) 119.13 -0.004859 0.58 119.72
|
|
36. A(C 7,C 8,O 9) 118.37 -0.012151 1.54 119.92
|
|
37. A(C 1,C 8,O 9) 120.34 0.006028 -0.77 119.56
|
|
38. A(C 1,C 8,C 7) 121.29 0.006122 -0.77 120.52
|
|
39. A(C 8,O 9,H 15) 116.21 0.021322 -3.24 112.97
|
|
40. D(C 2,C 1,O 0,H 10) 110.99 -0.005431 6.26 117.24
|
|
41. D(C 8,C 1,O 0,H 10) -69.01 -0.003228 3.93 -65.08
|
|
42. D(H 11,C 2,C 1,C 8) -180.00 -0.000181 0.21 -179.79
|
|
43. D(C 3,C 2,C 1,O 0) -180.00 0.002351 -2.46 -182.46
|
|
44. D(H 11,C 2,C 1,O 0) 0.00 0.001990 -2.09 -2.09
|
|
45. D(C 3,C 2,C 1,C 8) 0.00 0.000180 -0.17 -0.17
|
|
46. D(C 4,C 3,C 2,C 1) -0.00 -0.000163 0.15 0.15
|
|
47. D(H 12,C 3,C 2,H 11) -0.00 0.000318 -0.33 -0.33
|
|
48. D(C 4,C 3,C 2,H 11) 180.00 0.000201 -0.22 179.78
|
|
49. D(H 12,C 3,C 2,C 1) 180.00 -0.000046 0.05 180.05
|
|
50. D(C 7,C 4,C 3,C 2) 0.00 0.000192 -0.20 -0.20
|
|
51. D(C 5,C 4,C 3,H 12) 0.00 -0.000014 0.01 0.01
|
|
52. D(C 7,C 4,C 3,H 12) -180.00 0.000075 -0.09 -180.09
|
|
53. D(C 5,C 4,C 3,C 2) -180.00 0.000103 -0.09 -180.09
|
|
54. D(H 13,C 5,C 4,C 7) 180.00 -0.000028 0.03 180.03
|
|
55. D(H 13,C 5,C 4,C 3) -0.00 0.000059 -0.07 -0.07
|
|
56. D(O 6,C 5,C 4,C 7) -0.00 -0.000123 0.16 0.16
|
|
57. D(O 6,C 5,C 4,C 3) 180.00 -0.000036 0.06 180.06
|
|
58. D(H 14,C 7,C 4,C 5) 0.00 -0.000318 0.32 0.32
|
|
59. D(H 14,C 7,C 4,C 3) -180.00 -0.000406 0.43 -179.57
|
|
60. D(C 8,C 7,C 4,C 5) 180.00 -0.000152 0.16 180.16
|
|
61. D(C 8,C 7,C 4,C 3) -0.00 -0.000240 0.26 0.26
|
|
62. D(O 9,C 8,C 7,H 14) -0.00 -0.001017 1.10 1.10
|
|
63. D(O 9,C 8,C 7,C 4) -180.00 -0.001188 1.27 -178.73
|
|
64. D(C 1,C 8,C 7,H 14) 180.00 0.000432 -0.45 179.55
|
|
65. D(C 1,C 8,C 7,C 4) -0.00 0.000261 -0.28 -0.28
|
|
66. D(O 9,C 8,C 1,C 2) 180.00 0.001250 -1.35 178.65
|
|
67. D(O 9,C 8,C 1,O 0) -0.00 -0.000856 0.87 0.87
|
|
68. D(C 7,C 8,C 1,C 2) 0.00 -0.000227 0.23 0.23
|
|
69. D(C 7,C 8,C 1,O 0) 180.00 -0.002333 2.45 182.45
|
|
70. D(H 15,O 9,C 8,C 1) 110.13 -0.003835 4.37 114.50
|
|
71. D(H 15,O 9,C 8,C 7) -69.87 -0.002400 2.83 -67.04
|
|
----------------------------------------------------------------------------
|
|
|
|
Geometry step timings:
|
|
Preparation and reading OPT file: 0.000 s ( 1.458 %)
|
|
Internal coordinates : 0.000 s ( 1.525 %)
|
|
B/P matrices and projection : 0.001 s (45.932 %)
|
|
Hessian update/contruction : 0.000 s (12.780 %)
|
|
Making the step : 0.001 s (29.593 %)
|
|
Converting the step to Cartesian: 0.000 s ( 1.966 %)
|
|
Storing new data : 0.000 s ( 0.746 %)
|
|
Checking convergence : 0.000 s ( 0.576 %)
|
|
Final printing : 0.000 s ( 5.356 %)
|
|
Total time : 0.003 s
|
|
|
|
Time for energy+gradient : 5.181 s
|
|
Time for complete geometry iter : 5.786 s
|
|
|
|
*************************************************************
|
|
* GEOMETRY OPTIMIZATION CYCLE 2 *
|
|
*************************************************************
|
|
---------------------------------
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
|
---------------------------------
|
|
O -2.899603 -0.426902 -0.228272
|
|
C -1.537332 -0.339103 -0.121420
|
|
C -0.756502 -1.482788 0.080304
|
|
C 0.633733 -1.411164 0.140402
|
|
C 1.266947 -0.156407 -0.002246
|
|
C 2.742510 -0.055787 0.060280
|
|
O 3.329530 1.027523 -0.059768
|
|
C 0.502051 1.000641 -0.206128
|
|
C -0.895269 0.908741 -0.262464
|
|
O -1.650293 2.040447 -0.489581
|
|
H -3.416598 0.031245 0.457035
|
|
H -1.266526 -2.453255 0.185964
|
|
H 1.228540 -2.322493 0.299023
|
|
H 3.310138 -1.003930 0.223722
|
|
H 1.016633 1.963713 -0.321520
|
|
H -1.607959 2.679520 0.244669
|
|
|
|
----------------------------
|
|
CARTESIAN COORDINATES (A.U.)
|
|
----------------------------
|
|
NO LB ZA FRAG MASS X Y Z
|
|
0 O 8.0000 0 15.999 -5.479455 -0.806727 -0.431372
|
|
1 C 6.0000 0 12.011 -2.905137 -0.640811 -0.229451
|
|
2 C 6.0000 0 12.011 -1.429582 -2.802064 0.151752
|
|
3 C 6.0000 0 12.011 1.197581 -2.666713 0.265322
|
|
4 C 6.0000 0 12.011 2.394182 -0.295567 -0.004244
|
|
5 C 6.0000 0 12.011 5.182592 -0.105421 0.113912
|
|
6 O 8.0000 0 15.999 6.291900 1.941737 -0.112945
|
|
7 C 6.0000 0 12.011 0.948739 1.890938 -0.389525
|
|
8 C 6.0000 0 12.011 -1.691812 1.717271 -0.495985
|
|
9 O 8.0000 0 15.999 -3.118603 3.855885 -0.925174
|
|
10 H 1.0000 0 1.008 -6.456435 0.059044 0.863672
|
|
11 H 1.0000 0 1.008 -2.393386 -4.635980 0.351421
|
|
12 H 1.0000 0 1.008 2.321603 -4.388876 0.565072
|
|
13 H 1.0000 0 1.008 6.255255 -1.897153 0.422773
|
|
14 H 1.0000 0 1.008 1.921158 3.710880 -0.607584
|
|
15 H 1.0000 0 1.008 -3.038602 5.063559 0.462358
|
|
|
|
--------------------------------
|
|
INTERNAL COORDINATES (ANGSTROEM)
|
|
--------------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 1.369272537150 0.00000000 0.00000000
|
|
C 2 1 0 1.399430130607 120.92765446 0.00000000
|
|
C 3 2 1 1.393375096231 121.39350429 177.56521711
|
|
C 4 3 2 1.412700461544 119.24340021 0.15495302
|
|
C 5 4 3 1.480310612981 120.19205943 179.90429515
|
|
O 6 5 4 1.237967932429 121.87346269 180.05476278
|
|
C 5 4 3 1.401925406746 120.21082387 359.79564896
|
|
C 8 5 4 1.401471152609 119.71678178 0.26409864
|
|
O 9 8 5 1.379276245512 119.90740529 181.29633743
|
|
H 1 2 3 0.973051662409 116.32402390 117.23060511
|
|
H 3 2 1 1.101405149866 118.39504706 357.93074588
|
|
H 4 3 2 1.099762491655 120.21566494 180.04385560
|
|
H 6 5 4 1.117090792286 117.06422523 359.92333360
|
|
H 8 5 4 1.098006081472 118.91352907 180.43835271
|
|
H 10 9 8 0.974336108825 112.97332479 292.95271306
|
|
|
|
---------------------------
|
|
INTERNAL COORDINATES (A.U.)
|
|
---------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 2.587550097913 0.00000000 0.00000000
|
|
C 2 1 0 2.644539690405 120.92765446 0.00000000
|
|
C 3 2 1 2.633097333702 121.39350429 177.56521711
|
|
C 4 3 2 2.669616981581 119.24340021 0.15495302
|
|
C 5 4 3 2.797381651671 120.19205943 179.90429515
|
|
O 6 5 4 2.339420354868 121.87346269 180.05476278
|
|
C 5 4 3 2.649255078936 120.21082387 359.79564896
|
|
C 8 5 4 2.648396663022 119.71678178 0.26409864
|
|
O 9 8 5 2.606454367041 119.90740529 181.29633743
|
|
H 1 2 3 1.838801156111 116.32402390 117.23060511
|
|
H 3 2 1 2.081354095737 118.39504706 357.93074588
|
|
H 4 3 2 2.078249921587 120.21566494 180.04385560
|
|
H 6 5 4 2.110995664145 117.06422523 359.92333360
|
|
H 8 5 4 2.074930787363 118.91352907 180.43835271
|
|
H 10 9 8 1.841228408069 112.97332479 292.95271306
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
___
|
|
/ \ - P O W E R E D B Y -
|
|
/ \
|
|
| | | _ _ __ _____ __ __
|
|
| | | | | | | / \ | _ \ | | / |
|
|
\ \/ | | | | / \ | | | | | | / /
|
|
/ \ \ | |__| | / /\ \ | |_| | | |/ /
|
|
| | | | __ | / /__\ \ | / | \
|
|
| | | | | | | | __ | | \ | |\ \
|
|
\ / | | | | | | | | | |\ \ | | \ \
|
|
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
|
|
|
|
- O R C A' S B I G F R I E N D -
|
|
&
|
|
- I N T E G R A L F E E D E R -
|
|
|
|
v1 FN, 2020, v2 2021, v3 2022-2024
|
|
------------------------------------------------------------------------------
|
|
|
|
|
|
----------------------
|
|
SHARK INTEGRAL PACKAGE
|
|
----------------------
|
|
|
|
Number of atoms ... 16
|
|
Number of basis functions ... 170
|
|
Number of shells ... 78
|
|
Maximum angular momentum ... 2
|
|
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 ... 556
|
|
# of shells in Aux-J ... 180
|
|
Maximum angular momentum in Aux-J ... 4
|
|
Auxiliary J/K fitting basis ... NOT available
|
|
Auxiliary Correlation fitting basis ... NOT available
|
|
Auxiliary 'external' fitting basis ... NOT available
|
|
|
|
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 78
|
|
=> 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 ... 3081
|
|
Shell pairs after pre-screening ... 2788
|
|
Total number of primitive shell pairs ... 11473
|
|
Primitive shell pairs kept ... 7449
|
|
la=0 lb=0: 811 shell pairs
|
|
la=1 lb=0: 1001 shell pairs
|
|
la=1 lb=1: 324 shell pairs
|
|
la=2 lb=0: 368 shell pairs
|
|
la=2 lb=1: 235 shell pairs
|
|
la=2 lb=2: 49 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 170 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 7.18
|
|
MB left = 4088.82
|
|
MB needed = 0.44
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 486.211747722323 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 2.178e-04
|
|
Time for diagonalization ... 0.002 sec
|
|
Threshold for overlap eigenvalues ... 1.000e-07
|
|
Number of eigenvalues below threshold ... 0
|
|
Time for construction of square roots ... 0.001 sec
|
|
Total time needed ... 0.003 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
|
|
|
|
Total number of grid points ... 79648
|
|
Total number of batches ... 1253
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 4978
|
|
Grids setup in 0.3 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 0.3 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 21.5 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
Occupation numbers will be reassigned to an Aufbau configuration
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
Finished Guess after 0.4 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 9.8 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
----------------------------------------D-I-I-S--------------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
|
|
-------------------------------------------------------------------------------------------
|
|
*** Starting incremental Fock matrix formation ***
|
|
1 -495.0690935542513671 0.00e+00 3.09e-03 2.45e-02 2.25e-02 0.700 0.1
|
|
2 -495.0710066104174985 -1.91e-03 2.58e-03 2.03e-02 1.68e-02 0.700 0.1
|
|
***Turning on AO-DIIS***
|
|
3 -495.0723541566857193 -1.35e-03 1.84e-03 1.34e-02 1.19e-02 0.700 0.1
|
|
4 -495.0732772878682226 -9.23e-04 4.48e-03 3.33e-02 8.26e-03 0.000 0.1
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
5 -495.0754655850984136 -2.19e-03 2.64e-04 1.84e-03 1.11e-03 0.1
|
|
*** Restarting incremental Fock matrix formation ***
|
|
6 -495.0754706893495722 -5.10e-06 3.04e-04 2.82e-03 5.07e-04 0.1
|
|
7 -495.0754521986208374 1.85e-05 2.37e-04 2.66e-03 1.54e-03 0.1
|
|
8 -495.0754742383094253 -2.20e-05 1.68e-04 1.73e-03 1.68e-04 0.1
|
|
9 -495.0754705646389766 3.67e-06 1.18e-04 1.10e-03 3.52e-04 0.1
|
|
10 -495.0754749597002728 -4.40e-06 3.25e-05 1.94e-04 3.82e-05 0.1
|
|
11 -495.0754748060918473 1.54e-07 2.25e-05 1.61e-04 7.71e-05 0.1
|
|
12 -495.0754749984083674 -1.92e-07 8.54e-06 4.50e-05 8.13e-06 0.1
|
|
13 -495.0754749862495601 1.22e-08 5.48e-06 3.06e-05 1.58e-05 0.1
|
|
14 -495.0754749982530711 -1.20e-08 1.48e-06 1.00e-05 1.82e-06 0.1
|
|
*** Gradient check signals convergence ***
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 14 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -495.07547499643817 Eh -13471.68856 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 486.21174772232337 Eh 13230.49428 eV
|
|
Electronic Energy : -981.28722271876154 Eh -26702.18284 eV
|
|
One Electron Energy: -1638.94156989748785 Eh -44597.86743 eV
|
|
Two Electron Energy: 657.65434717872631 Eh 17895.68459 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -985.73598665812847 Eh -26823.23986 eV
|
|
Kinetic Energy : 490.66051166169035 Eh 13351.55130 eV
|
|
Virial Ratio : 2.00899800010357
|
|
|
|
DFT components:
|
|
N(Alpha) : 35.999996865172 electrons
|
|
N(Beta) : 35.999996865172 electrons
|
|
N(Total) : 71.999993730343 electrons
|
|
E(X) : -62.862752685118 Eh
|
|
E(C) : -2.430823692688 Eh
|
|
E(XC) : -65.293576377806 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... 1.2004e-08 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 1.0041e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 1.4818e-06 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 1.1081e-03 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 1.8228e-06 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 1.3792e-05 Tolerance : 1.0000e-05
|
|
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 1 sec
|
|
Finished LeanSCF after 1.4 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 9.9 MB
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
DFT DISPERSION CORRECTION
|
|
|
|
DFTD4 V3.4.0
|
|
-------------------------------------------------------------------------------
|
|
------------------------- ----------------
|
|
Dispersion correction -0.016828656
|
|
------------------------- ----------------
|
|
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -495.092303652600
|
|
------------------------- --------------------
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
ORCA SCF GRADIENT CALCULATION
|
|
------------------------------------------------------------------------------
|
|
|
|
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
|
|
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
|
|
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
|
|
XC gradient ... done ( 0.3 sec)
|
|
Dispersion correction ... done ( 0.0 sec)
|
|
|
|
-------------------
|
|
DISPERSION GRADIENT
|
|
-------------------
|
|
|
|
1 O : -0.000396499 -0.000095041 -0.000004662
|
|
2 C : -0.000272276 -0.000066558 -0.000013460
|
|
3 C : -0.000136864 -0.000344341 0.000035152
|
|
4 C : 0.000094561 -0.000343122 0.000051749
|
|
5 C : 0.000266577 -0.000045118 0.000016749
|
|
6 C : 0.000392000 -0.000002748 0.000021408
|
|
7 O : 0.000321608 0.000123661 -0.000000013
|
|
8 C : 0.000082937 0.000234115 -0.000037349
|
|
9 C : -0.000209095 0.000207711 -0.000047640
|
|
10 O : -0.000165627 0.000372082 -0.000057132
|
|
11 H : -0.000089573 -0.000008861 0.000010006
|
|
12 H : -0.000047417 -0.000113591 0.000011362
|
|
13 H : 0.000035541 -0.000123834 0.000019055
|
|
14 H : 0.000111771 -0.000003583 0.000006427
|
|
15 H : 0.000054928 0.000116719 -0.000017905
|
|
16 H : -0.000042574 0.000092509 0.000006251
|
|
|
|
Difference to translation invariance:
|
|
: 0.0000000000 -0.0000000000 -0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: 0.0000000000 -0.0000000000 0.0000000000
|
|
|
|
Norm of the Dispersion gradient ... 0.0011228779
|
|
RMS gradient ... 0.0001620735
|
|
MAX gradient ... 0.0003964992
|
|
|
|
------------------
|
|
CARTESIAN GRADIENT
|
|
------------------
|
|
|
|
1 O : -0.001337280 0.016694037 0.005443667
|
|
2 C : 0.014386106 -0.007023636 -0.004048374
|
|
3 C : 0.002790689 0.013646374 0.001094487
|
|
4 C : -0.000500603 -0.005905112 0.001696585
|
|
5 C : -0.007867977 0.012446799 -0.002451416
|
|
6 C : -0.002866555 -0.033591367 0.004424894
|
|
7 O : 0.004246316 0.020319279 -0.002640599
|
|
8 C : 0.006422167 0.003199461 -0.001184923
|
|
9 C : -0.009397162 -0.023946783 -0.003973483
|
|
10 O : 0.011539918 0.006395842 0.002781488
|
|
11 H : -0.008547177 -0.008680644 -0.000096909
|
|
12 H : 0.001500063 -0.001353742 -0.000112696
|
|
13 H : -0.001156735 0.000194296 -0.000174839
|
|
14 H : -0.001653981 0.006471352 -0.000905677
|
|
15 H : -0.000128865 -0.001415443 0.000504225
|
|
16 H : -0.007428925 0.002549287 -0.000356431
|
|
|
|
Difference to translation invariance:
|
|
: -0.0000000000 -0.0000000000 0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: 0.0001065671 0.0000638270 -0.0001512583
|
|
|
|
Norm of the Cartesian gradient ... 0.0617136741
|
|
RMS gradient ... 0.0089076016
|
|
MAX gradient ... 0.0335913671
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF gradient time .... 0.419 sec
|
|
|
|
Densities .... 0.000 sec ( 0.1%)
|
|
One electron gradient .... 0.015 sec ( 3.5%)
|
|
RI-J Coulomb gradient .... 0.105 sec ( 25.0%)
|
|
XC gradient .... 0.260 sec ( 62.0%)
|
|
|
|
Maximum memory used throughout the entire SCFGRAD-calculation: 29.6 MB
|
|
------------------------------------------------------------------------------
|
|
ORCA GEOMETRY RELAXATION STEP
|
|
------------------------------------------------------------------------------
|
|
|
|
Reading the OPT-File .... done
|
|
Getting information on internals .... done
|
|
Copying old internal coords+grads .... done
|
|
Making the new internal coordinates .... (2022 redundants) done
|
|
Validating the new internal coordinates .... (2022 redundants) done
|
|
Calculating the B-matrix .... done
|
|
Calculating the G,G- and P matrices .... done
|
|
Transforming gradient to internals .... done
|
|
Projecting the internal gradient .... done
|
|
Number of atoms .... 16
|
|
Number of internal coordinates .... 71
|
|
Current Energy .... -495.092303653 Eh
|
|
Current gradient norm .... 0.061713674 Eh/bohr
|
|
Maximum allowed component of the step .... 0.300
|
|
Current trust radius .... 0.300
|
|
Updating the Hessian (BFGS) .... done
|
|
Forming the augmented Hessian .... done
|
|
Diagonalizing the augmented Hessian .... done
|
|
Last element of RFO vector .... 0.915010626
|
|
Lowest eigenvalues of augmented Hessian:
|
|
-0.009984550 0.014058494 0.014059615 0.021967585 0.023002992
|
|
Length of the computed step .... 0.440901699
|
|
Warning: the length of the step is outside the trust region - taking restricted step instead
|
|
The input lambda is .... 0.013058
|
|
iter: 5 x= -0.017792 g= 13.305479 f(x)= 0.115648
|
|
iter: 10 x= -0.025820 g= 3.434847 f(x)= 0.000000
|
|
The output lambda is .... -0.025820 (11 iterations)
|
|
The final length of the internal step .... 0.300000000
|
|
Converting the step to Cartesian space:
|
|
Initial RMS(Int)= 0.0356034497
|
|
Transforming coordinates:
|
|
Iter 0: RMS(Cart)= 0.0420747122 RMS(Int)= 0.0347929129
|
|
Iter 5: RMS(Cart)= 0.0000018717 RMS(Int)= 0.0000015303
|
|
done
|
|
Storing new coordinates .... done
|
|
The predicted energy change is .... -0.005114158
|
|
Previously predicted energy change .... -0.014812455
|
|
Actually observed energy change .... -0.018388137
|
|
Ratio of predicted to observed change .... 1.241396959
|
|
New trust radius .... 0.450000000
|
|
|
|
.--------------------.
|
|
----------------------|Geometry convergence|-------------------------
|
|
Item value Tolerance Converged
|
|
---------------------------------------------------------------------
|
|
Energy change -0.0183881368 0.0000050000 NO
|
|
RMS gradient 0.0049005256 0.0001000000 NO
|
|
MAX gradient 0.0200522912 0.0003000000 NO
|
|
RMS step 0.0356034497 0.0020000000 NO
|
|
MAX step 0.1651879969 0.0040000000 NO
|
|
-------------------------------------------------------------------------
|
|
........................................................
|
|
Max(Bonds) 0.0210 Max(Angles) 4.36
|
|
Max(Dihed) 9.46 Max(Improp) 0.00
|
|
---------------------------------------------------------------------
|
|
|
|
The optimization has not yet converged - more geometry cycles are needed
|
|
|
|
|
|
---------------------------------------------------------------------------
|
|
Redundant Internal Coordinates
|
|
(Angstroem and degrees)
|
|
|
|
Definition Value dE/dq Step New-Value
|
|
----------------------------------------------------------------------------
|
|
1. B(C 1,O 0) 1.3693 0.008903 -0.0147 1.3546
|
|
2. B(C 2,C 1) 1.3994 -0.006089 0.0089 1.4083
|
|
3. B(C 3,C 2) 1.3934 -0.004593 0.0067 1.4000
|
|
4. B(C 4,C 3) 1.4127 -0.000172 0.0014 1.4141
|
|
5. B(C 5,C 4) 1.4803 -0.000698 0.0014 1.4818
|
|
6. B(O 6,C 5) 1.2380 0.020052 -0.0210 1.2170
|
|
7. B(C 7,C 4) 1.4019 -0.006817 0.0097 1.4116
|
|
8. B(C 8,C 7) 1.4015 0.001247 -0.0010 1.4004
|
|
9. B(C 8,C 1) 1.4104 -0.009369 0.0133 1.4237
|
|
10. B(O 9,C 8) 1.3793 0.004691 -0.0074 1.3719
|
|
11. B(H 10,O 0) 0.9731 0.000384 -0.0057 0.9673
|
|
12. B(H 11,C 2) 1.1014 0.000487 -0.0005 1.1009
|
|
13. B(H 12,C 3) 1.0998 -0.000812 0.0025 1.1022
|
|
14. B(H 13,C 5) 1.1171 -0.006467 0.0155 1.1325
|
|
15. B(H 14,C 7) 1.0980 -0.001355 0.0039 1.1019
|
|
16. B(H 15,O 9) 0.9743 0.001076 -0.0065 0.9679
|
|
17. A(C 1,O 0,H 10) 116.32 0.018254 -4.36 111.96
|
|
18. A(O 0,C 1,C 2) 120.93 0.004734 -1.02 119.91
|
|
19. A(C 2,C 1,C 8) 118.91 -0.002616 0.60 119.51
|
|
20. A(O 0,C 1,C 8) 120.12 -0.002090 0.40 120.53
|
|
21. A(C 1,C 2,C 3) 121.39 0.003982 -0.80 120.60
|
|
22. A(C 3,C 2,H 11) 120.21 -0.003998 0.86 121.07
|
|
23. A(C 1,C 2,H 11) 118.40 0.000017 -0.06 118.34
|
|
24. A(C 2,C 3,C 4) 119.24 -0.003111 0.62 119.86
|
|
25. A(C 4,C 3,H 12) 120.54 0.002447 -0.51 120.03
|
|
26. A(C 2,C 3,H 12) 120.22 0.000664 -0.11 120.10
|
|
27. A(C 5,C 4,C 7) 119.60 -0.000137 0.07 119.67
|
|
28. A(C 3,C 4,C 7) 120.21 0.001316 -0.33 119.88
|
|
29. A(C 3,C 4,C 5) 120.19 -0.001179 0.25 120.45
|
|
30. A(O 6,C 5,H 13) 121.06 0.003330 -0.67 120.40
|
|
31. A(C 4,C 5,O 6) 121.87 -0.010683 2.24 124.11
|
|
32. A(C 4,C 5,H 13) 117.06 0.007352 -1.57 115.49
|
|
33. A(C 8,C 7,H 14) 121.37 0.002095 -0.43 120.94
|
|
34. A(C 4,C 7,H 14) 118.91 0.000875 -0.13 118.78
|
|
35. A(C 4,C 7,C 8) 119.72 -0.002969 0.56 120.28
|
|
36. A(C 7,C 8,O 9) 119.91 -0.008639 1.68 121.59
|
|
37. A(C 1,C 8,O 9) 119.55 0.005249 -1.03 118.52
|
|
38. A(C 1,C 8,C 7) 120.52 0.003399 -0.66 119.86
|
|
39. A(C 8,O 9,H 15) 112.97 0.011595 -2.77 110.20
|
|
40. D(C 2,C 1,O 0,H 10) 117.23 -0.006200 9.46 126.70
|
|
41. D(C 8,C 1,O 0,H 10) -65.07 -0.005426 8.47 -56.60
|
|
42. D(H 11,C 2,C 1,C 8) -179.80 0.000020 -0.02 -179.82
|
|
43. D(C 3,C 2,C 1,O 0) 177.57 0.000885 -1.15 176.42
|
|
44. D(H 11,C 2,C 1,O 0) -2.07 0.000794 -1.00 -3.07
|
|
45. D(C 3,C 2,C 1,C 8) -0.16 0.000111 -0.17 -0.33
|
|
46. D(C 4,C 3,C 2,C 1) 0.15 -0.000071 0.07 0.23
|
|
47. D(H 12,C 3,C 2,H 11) -0.33 0.000105 -0.14 -0.47
|
|
48. D(C 4,C 3,C 2,H 11) 179.78 0.000038 -0.07 179.71
|
|
49. D(H 12,C 3,C 2,C 1) -179.96 -0.000004 0.01 -179.95
|
|
50. D(C 7,C 4,C 3,C 2) -0.20 0.000088 -0.09 -0.29
|
|
51. D(C 5,C 4,C 3,H 12) 0.02 -0.000068 0.09 0.10
|
|
52. D(C 7,C 4,C 3,H 12) 179.91 0.000023 -0.02 179.88
|
|
53. D(C 5,C 4,C 3,C 2) 179.90 -0.000002 0.02 179.93
|
|
54. D(H 13,C 5,C 4,C 7) -179.97 -0.000140 0.25 -179.72
|
|
55. D(H 13,C 5,C 4,C 3) -0.08 -0.000049 0.14 0.06
|
|
56. D(O 6,C 5,C 4,C 7) 0.16 -0.000080 0.10 0.26
|
|
57. D(O 6,C 5,C 4,C 3) -179.95 0.000012 -0.01 -179.96
|
|
58. D(H 14,C 7,C 4,C 5) 0.33 -0.000171 0.16 0.49
|
|
59. D(H 14,C 7,C 4,C 3) -179.56 -0.000260 0.27 -179.29
|
|
60. D(C 8,C 7,C 4,C 5) -179.84 -0.000069 0.08 -179.76
|
|
61. D(C 8,C 7,C 4,C 3) 0.26 -0.000158 0.19 0.46
|
|
62. D(O 9,C 8,C 7,H 14) 1.12 -0.000194 0.01 1.13
|
|
63. D(O 9,C 8,C 7,C 4) -178.70 -0.000296 0.09 -178.61
|
|
64. D(C 1,C 8,C 7,H 14) 179.55 0.000297 -0.37 179.18
|
|
65. D(C 1,C 8,C 7,C 4) -0.27 0.000195 -0.29 -0.56
|
|
66. D(O 9,C 8,C 1,C 2) 178.66 0.000097 -0.10 178.56
|
|
67. D(O 9,C 8,C 1,O 0) 0.91 -0.000830 0.88 1.79
|
|
68. D(C 7,C 8,C 1,C 2) 0.22 -0.000175 0.28 0.50
|
|
69. D(C 7,C 8,C 1,O 0) -177.53 -0.001102 1.25 -176.27
|
|
70. D(H 15,O 9,C 8,C 1) 114.51 -0.004117 6.05 120.55
|
|
71. D(H 15,O 9,C 8,C 7) -67.05 -0.003657 5.67 -61.38
|
|
----------------------------------------------------------------------------
|
|
|
|
Geometry step timings:
|
|
Preparation and reading OPT file: 0.000 s ( 0.703 %)
|
|
Internal coordinates : 0.000 s ( 0.860 %)
|
|
B/P matrices and projection : 0.001 s (26.104 %)
|
|
Hessian update/contruction : 0.003 s (56.213 %)
|
|
Making the step : 0.001 s (11.489 %)
|
|
Converting the step to Cartesian: 0.000 s ( 0.801 %)
|
|
Storing new data : 0.000 s ( 0.332 %)
|
|
Checking convergence : 0.000 s ( 0.352 %)
|
|
Final printing : 0.000 s ( 3.126 %)
|
|
Total time : 0.005 s
|
|
|
|
Time for energy+gradient : 4.363 s
|
|
Time for complete geometry iter : 4.987 s
|
|
|
|
*************************************************************
|
|
* GEOMETRY OPTIMIZATION CYCLE 3 *
|
|
*************************************************************
|
|
---------------------------------
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
|
---------------------------------
|
|
O -2.891829 -0.464187 -0.226163
|
|
C -1.547347 -0.350185 -0.106406
|
|
C -0.759942 -1.501151 0.090142
|
|
C 0.636124 -1.409306 0.141658
|
|
C 1.264703 -0.150506 0.000295
|
|
C 2.741207 -0.038232 0.054330
|
|
O 3.350658 1.009097 -0.058491
|
|
C 0.482706 1.007738 -0.198391
|
|
C -0.913959 0.917099 -0.246565
|
|
O -1.698474 2.020809 -0.466786
|
|
H -3.360377 0.110477 0.395065
|
|
H -1.269561 -2.471487 0.193220
|
|
H 1.244469 -2.315562 0.294990
|
|
H 3.298599 -1.011513 0.211514
|
|
H 0.991936 1.977558 -0.318307
|
|
H -1.568914 2.669351 0.239897
|
|
|
|
----------------------------
|
|
CARTESIAN COORDINATES (A.U.)
|
|
----------------------------
|
|
NO LB ZA FRAG MASS X Y Z
|
|
0 O 8.0000 0 15.999 -5.464766 -0.877186 -0.427387
|
|
1 C 6.0000 0 12.011 -2.924061 -0.661755 -0.201078
|
|
2 C 6.0000 0 12.011 -1.436083 -2.836765 0.170343
|
|
3 C 6.0000 0 12.011 1.202100 -2.663202 0.267695
|
|
4 C 6.0000 0 12.011 2.389943 -0.284415 0.000558
|
|
5 C 6.0000 0 12.011 5.180130 -0.072248 0.102669
|
|
6 O 8.0000 0 15.999 6.331827 1.906917 -0.110533
|
|
7 C 6.0000 0 12.011 0.912181 1.904349 -0.374905
|
|
8 C 6.0000 0 12.011 -1.727132 1.733065 -0.465941
|
|
9 O 8.0000 0 15.999 -3.209650 3.818776 -0.882098
|
|
10 H 1.0000 0 1.008 -6.350191 0.208771 0.746565
|
|
11 H 1.0000 0 1.008 -2.399122 -4.670433 0.365133
|
|
12 H 1.0000 0 1.008 2.351705 -4.375778 0.557450
|
|
13 H 1.0000 0 1.008 6.233448 -1.911483 0.399704
|
|
14 H 1.0000 0 1.008 1.874487 3.737044 -0.601513
|
|
15 H 1.0000 0 1.008 -2.964817 5.044343 0.453340
|
|
|
|
--------------------------------
|
|
INTERNAL COORDINATES (ANGSTROEM)
|
|
--------------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 1.354611490107 0.00000000 0.00000000
|
|
C 2 1 0 1.408317822388 119.90002895 0.00000000
|
|
C 3 2 1 1.400032508556 120.60034364 176.43976615
|
|
C 4 3 2 1.414097582617 119.86574926 0.23009895
|
|
C 5 4 3 1.481751633967 120.44684714 179.92912198
|
|
O 6 5 4 1.216987492086 124.11394843 180.04144048
|
|
C 5 4 3 1.411568594798 119.88370004 359.70709267
|
|
C 8 5 4 1.400431273592 120.28067971 0.45992185
|
|
O 9 8 5 1.371910174166 121.58447321 181.41465895
|
|
H 1 2 3 0.967315804877 111.96150394 126.68228242
|
|
H 3 2 1 1.100857147696 118.33362327 356.94124618
|
|
H 4 3 2 1.102222557067 120.10204539 180.05297478
|
|
H 6 5 4 1.132549960952 115.49036605 0.05929407
|
|
H 8 5 4 1.101928337386 118.78128430 180.71988834
|
|
H 10 9 8 0.967881021410 110.20148227 298.61228486
|
|
|
|
---------------------------
|
|
INTERNAL COORDINATES (A.U.)
|
|
---------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 2.559844734165 0.00000000 0.00000000
|
|
C 2 1 0 2.661334993834 119.90002895 0.00000000
|
|
C 3 2 1 2.645678019757 120.60034364 176.43976615
|
|
C 4 3 2 2.672257157787 119.86574926 0.23009895
|
|
C 5 4 3 2.800104786688 120.44684714 179.92912198
|
|
O 6 5 4 2.299773068450 124.11394843 180.04144048
|
|
C 5 4 3 2.667478063413 119.88370004 359.70709267
|
|
C 8 5 4 2.646431576468 120.28067971 0.45992185
|
|
O 9 8 5 2.592534509515 121.58447321 181.41465895
|
|
H 1 2 3 1.827961956232 111.96150394 126.68228242
|
|
H 3 2 1 2.080318521715 118.33362327 356.94124618
|
|
H 4 3 2 2.082898771487 120.10204539 180.05297478
|
|
H 6 5 4 2.140209259182 115.49036605 0.05929407
|
|
H 8 5 4 2.082342776867 118.78128430 180.71988834
|
|
H 10 9 8 1.829030060684 110.20148227 298.61228486
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
___
|
|
/ \ - P O W E R E D B Y -
|
|
/ \
|
|
| | | _ _ __ _____ __ __
|
|
| | | | | | | / \ | _ \ | | / |
|
|
\ \/ | | | | / \ | | | | | | / /
|
|
/ \ \ | |__| | / /\ \ | |_| | | |/ /
|
|
| | | | __ | / /__\ \ | / | \
|
|
| | | | | | | | __ | | \ | |\ \
|
|
\ / | | | | | | | | | |\ \ | | \ \
|
|
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
|
|
|
|
- O R C A' S B I G F R I E N D -
|
|
&
|
|
- I N T E G R A L F E E D E R -
|
|
|
|
v1 FN, 2020, v2 2021, v3 2022-2024
|
|
------------------------------------------------------------------------------
|
|
|
|
|
|
----------------------
|
|
SHARK INTEGRAL PACKAGE
|
|
----------------------
|
|
|
|
Number of atoms ... 16
|
|
Number of basis functions ... 170
|
|
Number of shells ... 78
|
|
Maximum angular momentum ... 2
|
|
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 ... 556
|
|
# of shells in Aux-J ... 180
|
|
Maximum angular momentum in Aux-J ... 4
|
|
Auxiliary J/K fitting basis ... NOT available
|
|
Auxiliary Correlation fitting basis ... NOT available
|
|
Auxiliary 'external' fitting basis ... NOT available
|
|
|
|
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 78
|
|
=> 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 ... 3081
|
|
Shell pairs after pre-screening ... 2788
|
|
Total number of primitive shell pairs ... 11473
|
|
Primitive shell pairs kept ... 7448
|
|
la=0 lb=0: 812 shell pairs
|
|
la=1 lb=0: 1001 shell pairs
|
|
la=1 lb=1: 323 shell pairs
|
|
la=2 lb=0: 368 shell pairs
|
|
la=2 lb=1: 235 shell pairs
|
|
la=2 lb=2: 49 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 170 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 7.18
|
|
MB left = 4088.82
|
|
MB needed = 0.44
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 486.006473799321 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 2.285e-04
|
|
Time for diagonalization ... 0.002 sec
|
|
Threshold for overlap eigenvalues ... 1.000e-07
|
|
Number of eigenvalues below threshold ... 0
|
|
Time for construction of square roots ... 0.001 sec
|
|
Total time needed ... 0.003 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
|
|
|
|
Total number of grid points ... 79663
|
|
Total number of batches ... 1254
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 4979
|
|
Grids setup in 0.2 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 0.3 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 21.5 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
Occupation numbers will be reassigned to an Aufbau configuration
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
Finished Guess after 0.4 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 9.8 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
----------------------------------------D-I-I-S--------------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
|
|
-------------------------------------------------------------------------------------------
|
|
*** Starting incremental Fock matrix formation ***
|
|
1 -495.0753148433754518 0.00e+00 1.84e-03 1.75e-02 3.34e-02 0.700 0.1
|
|
2 -495.0770971905969304 -1.78e-03 1.63e-03 1.54e-02 2.44e-02 0.700 0.1
|
|
***Turning on AO-DIIS***
|
|
3 -495.0784161373052825 -1.32e-03 1.21e-03 1.11e-02 1.73e-02 0.700 0.1
|
|
4 -495.0793305514108056 -9.14e-04 2.95e-03 2.63e-02 1.23e-02 0.000 0.1
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
5 -495.0814672605241071 -2.14e-03 1.73e-04 1.52e-03 1.31e-03 0.1
|
|
*** Restarting incremental Fock matrix formation ***
|
|
6 -495.0814676548253033 -3.94e-07 4.06e-04 5.15e-03 6.43e-04 0.1
|
|
7 -495.0814345244495485 3.31e-05 3.21e-04 4.38e-03 2.07e-03 0.1
|
|
8 -495.0814723293931934 -3.78e-05 7.87e-05 6.42e-04 8.00e-05 0.1
|
|
9 -495.0814714964502059 8.33e-07 5.26e-05 3.45e-04 2.22e-04 0.1
|
|
10 -495.0814725517150805 -1.06e-06 2.72e-05 1.99e-04 3.26e-05 0.1
|
|
11 -495.0814724439712222 1.08e-07 1.81e-05 1.52e-04 7.63e-05 0.1
|
|
12 -495.0814725822479545 -1.38e-07 6.65e-06 5.44e-05 9.83e-06 0.1
|
|
13 -495.0814725739898563 8.26e-09 4.71e-06 3.74e-05 1.96e-05 0.1
|
|
**** Energy Check signals convergence ****
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 13 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -495.08147258358514 Eh -13471.85176 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 486.00647379932133 Eh 13224.90849 eV
|
|
Electronic Energy : -981.08794638290647 Eh -26696.76026 eV
|
|
One Electron Energy: -1638.37603388727939 Eh -44582.47841 eV
|
|
Two Electron Energy: 657.28808750437292 Eh 17885.71815 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -985.77313136950534 Eh -26824.25062 eV
|
|
Kinetic Energy : 490.69165878592025 Eh 13352.39886 eV
|
|
Virial Ratio : 2.00894617570742
|
|
|
|
DFT components:
|
|
N(Alpha) : 36.000005853282 electrons
|
|
N(Beta) : 36.000005853282 electrons
|
|
N(Total) : 72.000011706563 electrons
|
|
E(X) : -62.866084720904 Eh
|
|
E(C) : -2.431307943353 Eh
|
|
E(XC) : -65.297392664257 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... -8.2581e-09 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 3.7425e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 4.7149e-06 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 1.3140e-03 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 1.9565e-05 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 3.5271e-05 Tolerance : 1.0000e-05
|
|
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 1 sec
|
|
Finished LeanSCF after 1.3 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 9.9 MB
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
DFT DISPERSION CORRECTION
|
|
|
|
DFTD4 V3.4.0
|
|
-------------------------------------------------------------------------------
|
|
------------------------- ----------------
|
|
Dispersion correction -0.016809410
|
|
------------------------- ----------------
|
|
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -495.098281993365
|
|
------------------------- --------------------
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
ORCA SCF GRADIENT CALCULATION
|
|
------------------------------------------------------------------------------
|
|
|
|
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
|
|
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
|
|
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
|
|
XC gradient ... done ( 0.3 sec)
|
|
Dispersion correction ... done ( 0.0 sec)
|
|
|
|
-------------------
|
|
DISPERSION GRADIENT
|
|
-------------------
|
|
|
|
1 O : -0.000395140 -0.000096126 -0.000004627
|
|
2 C : -0.000272784 -0.000067949 -0.000011872
|
|
3 C : -0.000136716 -0.000348728 0.000036534
|
|
4 C : 0.000099037 -0.000343340 0.000051324
|
|
5 C : 0.000271058 -0.000042894 0.000015854
|
|
6 C : 0.000390174 -0.000001010 0.000019253
|
|
7 O : 0.000323915 0.000119738 -0.000000416
|
|
8 C : 0.000079625 0.000240122 -0.000036839
|
|
9 C : -0.000211610 0.000211426 -0.000044863
|
|
10 O : -0.000171106 0.000365485 -0.000053895
|
|
11 H : -0.000086043 -0.000008305 0.000005453
|
|
12 H : -0.000047399 -0.000112941 0.000011426
|
|
13 H : 0.000036280 -0.000123250 0.000018522
|
|
14 H : 0.000110979 -0.000002403 0.000005604
|
|
15 H : 0.000052357 0.000117627 -0.000018236
|
|
16 H : -0.000042628 0.000092549 0.000006778
|
|
|
|
Difference to translation invariance:
|
|
: -0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: -0.0000000000 -0.0000000000 -0.0000000000
|
|
|
|
Norm of the Dispersion gradient ... 0.0011250528
|
|
RMS gradient ... 0.0001623874
|
|
MAX gradient ... 0.0003951402
|
|
|
|
------------------
|
|
CARTESIAN GRADIENT
|
|
------------------
|
|
|
|
1 O : 0.003545665 0.016156145 0.001666163
|
|
2 C : -0.003898513 -0.002965664 0.000691905
|
|
3 C : -0.001371975 0.002074066 0.002687123
|
|
4 C : 0.001208148 -0.004153088 0.001046419
|
|
5 C : -0.000219252 0.005282960 -0.001162910
|
|
6 C : 0.003011964 0.002357430 -0.000013469
|
|
7 O : -0.004585918 -0.006608737 0.000574601
|
|
8 C : 0.002307027 0.003077403 -0.002255140
|
|
9 C : -0.008665011 -0.004442287 -0.003145357
|
|
10 O : 0.011878531 0.006314673 0.002584502
|
|
11 H : -0.000029234 -0.012188212 -0.000131662
|
|
12 H : 0.000781630 -0.001111850 -0.000068898
|
|
13 H : -0.000308405 -0.000783776 -0.000007243
|
|
14 H : 0.002273138 0.001455126 -0.000083545
|
|
15 H : 0.000318139 0.000567650 0.000245734
|
|
16 H : -0.006245933 -0.005031839 -0.002628224
|
|
|
|
Difference to translation invariance:
|
|
: 0.0000000000 -0.0000000000 -0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: 0.0000975385 -0.0000101740 -0.0001216642
|
|
|
|
Norm of the Cartesian gradient ... 0.0313912862
|
|
RMS gradient ... 0.0045309419
|
|
MAX gradient ... 0.0161561448
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF gradient time .... 0.413 sec
|
|
|
|
Densities .... 0.000 sec ( 0.1%)
|
|
One electron gradient .... 0.014 sec ( 3.3%)
|
|
RI-J Coulomb gradient .... 0.106 sec ( 25.7%)
|
|
XC gradient .... 0.262 sec ( 63.4%)
|
|
|
|
Maximum memory used throughout the entire SCFGRAD-calculation: 29.6 MB
|
|
------------------------------------------------------------------------------
|
|
ORCA GEOMETRY RELAXATION STEP
|
|
------------------------------------------------------------------------------
|
|
|
|
Reading the OPT-File .... done
|
|
Getting information on internals .... done
|
|
Copying old internal coords+grads .... done
|
|
Making the new internal coordinates .... (2022 redundants) done
|
|
Validating the new internal coordinates .... (2022 redundants) done
|
|
Calculating the B-matrix .... done
|
|
Calculating the G,G- and P matrices .... done
|
|
Transforming gradient to internals .... done
|
|
Projecting the internal gradient .... done
|
|
Number of atoms .... 16
|
|
Number of internal coordinates .... 71
|
|
Current Energy .... -495.098281993 Eh
|
|
Current gradient norm .... 0.031391286 Eh/bohr
|
|
Maximum allowed component of the step .... 0.300
|
|
Current trust radius .... 0.450
|
|
Updating the Hessian (BFGS) .... done
|
|
Forming the augmented Hessian .... done
|
|
Diagonalizing the augmented Hessian .... done
|
|
Last element of RFO vector .... 0.836778841
|
|
Lowest eigenvalues of augmented Hessian:
|
|
-0.009353968 0.014058712 0.014063557 0.019619833 0.022091808
|
|
Length of the computed step .... 0.654343771
|
|
Warning: the length of the step is outside the trust region - taking restricted step instead
|
|
The input lambda is .... 0.009986
|
|
iter: 5 x= 0.003520 g= 2777.010897 f(x)= 6.778566
|
|
iter: 10 x= -0.018171 g= 18.992962 f(x)= 0.050729
|
|
The output lambda is .... -0.018657 (14 iterations)
|
|
The final length of the internal step .... 0.450000000
|
|
Converting the step to Cartesian space:
|
|
Initial RMS(Int)= 0.0534051746
|
|
Transforming coordinates:
|
|
Iter 0: RMS(Cart)= 0.0642049256 RMS(Int)= 0.7469510082
|
|
Iter 5: RMS(Cart)= 0.0000322896 RMS(Int)= 0.0000248465
|
|
Iter 10: RMS(Cart)= 0.0000000369 RMS(Int)= 0.0000000311
|
|
done
|
|
Storing new coordinates .... done
|
|
The predicted energy change is .... -0.005196841
|
|
Previously predicted energy change .... -0.005114158
|
|
Actually observed energy change .... -0.005978341
|
|
Ratio of predicted to observed change .... 1.168978417
|
|
New trust radius .... 0.675000000
|
|
|
|
.--------------------.
|
|
----------------------|Geometry convergence|-------------------------
|
|
Item value Tolerance Converged
|
|
---------------------------------------------------------------------
|
|
Energy change -0.0059783408 0.0000050000 NO
|
|
RMS gradient 0.0026815313 0.0001000000 NO
|
|
MAX gradient 0.0080356525 0.0003000000 NO
|
|
RMS step 0.0534051746 0.0020000000 NO
|
|
MAX step 0.2665051290 0.0040000000 NO
|
|
-------------------------------------------------------------------------
|
|
........................................................
|
|
Max(Bonds) 0.0109 Max(Angles) 3.96
|
|
Max(Dihed) 15.27 Max(Improp) 0.00
|
|
---------------------------------------------------------------------
|
|
|
|
The optimization has not yet converged - more geometry cycles are needed
|
|
|
|
|
|
---------------------------------------------------------------------------
|
|
Redundant Internal Coordinates
|
|
(Angstroem and degrees)
|
|
|
|
Definition Value dE/dq Step New-Value
|
|
----------------------------------------------------------------------------
|
|
1. B(C 1,O 0) 1.3546 -0.003960 -0.0046 1.3500
|
|
2. B(C 2,C 1) 1.4083 0.001152 0.0048 1.4131
|
|
3. B(C 3,C 2) 1.4000 0.001219 0.0033 1.4033
|
|
4. B(C 4,C 3) 1.4141 0.003415 -0.0019 1.4122
|
|
5. B(C 5,C 4) 1.4818 0.000503 0.0003 1.4820
|
|
6. B(O 6,C 5) 1.2170 -0.008036 -0.0068 1.2101
|
|
7. B(C 7,C 4) 1.4116 0.000921 0.0057 1.4172
|
|
8. B(C 8,C 7) 1.4004 0.002797 -0.0032 1.3973
|
|
9. B(C 8,C 1) 1.4237 -0.000154 0.0087 1.4324
|
|
10. B(O 9,C 8) 1.3719 -0.002181 -0.0019 1.3700
|
|
11. B(H 10,O 0) 0.9673 -0.007312 0.0036 0.9709
|
|
12. B(H 11,C 2) 1.1009 0.000612 -0.0009 1.1000
|
|
13. B(H 12,C 3) 1.1022 0.000473 0.0013 1.1035
|
|
14. B(H 13,C 5) 1.1325 -0.000145 0.0109 1.1434
|
|
15. B(H 14,C 7) 1.1019 0.000620 0.0022 1.1041
|
|
16. B(H 15,O 9) 0.9679 -0.006130 0.0018 0.9697
|
|
17. A(C 1,O 0,H 10) 111.96 0.007492 -3.96 108.01
|
|
18. A(O 0,C 1,C 2) 119.90 0.000180 -0.65 119.25
|
|
19. A(C 2,C 1,C 8) 119.50 -0.000538 0.46 119.97
|
|
20. A(O 0,C 1,C 8) 120.52 0.000363 0.16 120.67
|
|
21. A(C 1,C 2,C 3) 120.60 0.001141 -0.65 119.95
|
|
22. A(C 3,C 2,H 11) 121.06 -0.001809 0.82 121.88
|
|
23. A(C 1,C 2,H 11) 118.33 0.000667 -0.16 118.17
|
|
24. A(C 2,C 3,C 4) 119.87 -0.001133 0.54 120.40
|
|
25. A(C 4,C 3,H 12) 120.03 0.001283 -0.51 119.52
|
|
26. A(C 2,C 3,H 12) 120.10 -0.000150 -0.03 120.08
|
|
27. A(C 5,C 4,C 7) 119.67 0.000183 0.03 119.70
|
|
28. A(C 3,C 4,C 7) 119.88 0.000390 -0.27 119.62
|
|
29. A(C 3,C 4,C 5) 120.45 -0.000573 0.23 120.68
|
|
30. A(O 6,C 5,H 13) 120.40 -0.001422 -0.11 120.29
|
|
31. A(C 4,C 5,O 6) 124.11 -0.002931 1.78 125.90
|
|
32. A(C 4,C 5,H 13) 115.49 0.004353 -1.68 113.81
|
|
33. A(C 8,C 7,H 14) 120.94 0.000463 -0.32 120.62
|
|
34. A(C 4,C 7,H 14) 118.78 0.000361 -0.13 118.66
|
|
35. A(C 4,C 7,C 8) 120.28 -0.000824 0.45 120.73
|
|
36. A(C 7,C 8,O 9) 121.58 -0.004983 1.76 123.34
|
|
37. A(C 1,C 8,O 9) 118.52 0.004013 -1.24 117.29
|
|
38. A(C 1,C 8,C 7) 119.86 0.000966 -0.53 119.34
|
|
39. A(C 8,O 9,H 15) 110.20 0.004021 -2.37 107.84
|
|
40. D(C 2,C 1,O 0,H 10) 126.68 -0.007541 15.27 141.95
|
|
41. D(C 8,C 1,O 0,H 10) -56.58 -0.007464 14.85 -41.73
|
|
42. D(H 11,C 2,C 1,C 8) -179.83 0.000165 -0.26 -180.09
|
|
43. D(C 3,C 2,C 1,O 0) 176.44 0.000274 -0.75 175.69
|
|
44. D(H 11,C 2,C 1,O 0) -3.06 0.000271 -0.68 -3.74
|
|
45. D(C 3,C 2,C 1,C 8) -0.33 0.000168 -0.33 -0.66
|
|
46. D(C 4,C 3,C 2,C 1) 0.23 -0.000054 0.12 0.35
|
|
47. D(H 12,C 3,C 2,H 11) -0.46 0.000024 -0.08 -0.54
|
|
48. D(C 4,C 3,C 2,H 11) 179.71 -0.000038 0.05 179.76
|
|
49. D(H 12,C 3,C 2,C 1) -179.95 0.000008 -0.00 -179.95
|
|
50. D(C 7,C 4,C 3,C 2) -0.29 0.000006 -0.03 -0.32
|
|
51. D(C 5,C 4,C 3,H 12) 0.11 -0.000085 0.15 0.26
|
|
52. D(C 7,C 4,C 3,H 12) 179.88 -0.000054 0.10 179.99
|
|
53. D(C 5,C 4,C 3,C 2) 179.93 -0.000026 0.02 179.95
|
|
54. D(H 13,C 5,C 4,C 7) -179.72 -0.000023 0.01 -179.71
|
|
55. D(H 13,C 5,C 4,C 3) 0.06 0.000009 -0.04 0.02
|
|
56. D(O 6,C 5,C 4,C 7) 0.26 -0.000114 0.27 0.53
|
|
57. D(O 6,C 5,C 4,C 3) -179.96 -0.000082 0.22 -179.74
|
|
58. D(H 14,C 7,C 4,C 5) 0.50 -0.000040 0.08 0.58
|
|
59. D(H 14,C 7,C 4,C 3) -179.28 -0.000069 0.13 -179.15
|
|
60. D(C 8,C 7,C 4,C 5) -179.76 -0.000051 0.10 -179.66
|
|
61. D(C 8,C 7,C 4,C 3) 0.46 -0.000080 0.15 0.61
|
|
62. D(O 9,C 8,C 7,H 14) 1.15 0.000263 -0.45 0.70
|
|
63. D(O 9,C 8,C 7,C 4) -178.59 0.000274 -0.47 -179.05
|
|
64. D(C 1,C 8,C 7,H 14) 179.18 0.000180 -0.35 178.83
|
|
65. D(C 1,C 8,C 7,C 4) -0.56 0.000192 -0.36 -0.92
|
|
66. D(O 9,C 8,C 1,C 2) 178.58 -0.000492 0.61 179.18
|
|
67. D(O 9,C 8,C 1,O 0) 1.83 -0.000592 1.07 2.90
|
|
68. D(C 7,C 8,C 1,C 2) 0.49 -0.000237 0.45 0.94
|
|
69. D(C 7,C 8,C 1,O 0) -176.26 -0.000337 0.91 -175.35
|
|
70. D(H 15,O 9,C 8,C 1) 120.56 -0.004543 9.09 129.65
|
|
71. D(H 15,O 9,C 8,C 7) -61.39 -0.004680 9.20 -52.19
|
|
----------------------------------------------------------------------------
|
|
|
|
Geometry step timings:
|
|
Preparation and reading OPT file: 0.000 s ( 0.284 %)
|
|
Internal coordinates : 0.000 s ( 0.305 %)
|
|
B/P matrices and projection : 0.000 s ( 8.142 %)
|
|
Hessian update/contruction : 0.000 s ( 2.904 %)
|
|
Making the step : 0.001 s (13.381 %)
|
|
Converting the step to Cartesian: 0.000 s ( 1.056 %)
|
|
Storing new data : 0.000 s ( 0.345 %)
|
|
Checking convergence : 0.000 s ( 0.365 %)
|
|
Final printing : 0.004 s (73.157 %)
|
|
Total time : 0.005 s
|
|
|
|
Time for energy+gradient : 4.311 s
|
|
Time for complete geometry iter : 4.935 s
|
|
|
|
*************************************************************
|
|
* GEOMETRY OPTIMIZATION CYCLE 4 *
|
|
*************************************************************
|
|
---------------------------------
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
|
---------------------------------
|
|
O -2.890612 -0.508258 -0.201504
|
|
C -1.552888 -0.372575 -0.080413
|
|
C -0.756002 -1.524531 0.106000
|
|
C 0.642196 -1.410613 0.142822
|
|
C 1.260380 -0.148764 0.001938
|
|
C 2.736381 -0.021231 0.040852
|
|
O 3.362603 1.008850 -0.065155
|
|
C 0.460421 1.006197 -0.184323
|
|
C -0.933236 0.911555 -0.217370
|
|
O -1.756805 1.988785 -0.412811
|
|
H -3.310777 0.234229 0.262079
|
|
H -1.262735 -2.495349 0.209293
|
|
H 1.266592 -2.308866 0.287486
|
|
H 3.281838 -1.014992 0.190243
|
|
H 0.960816 1.982740 -0.307048
|
|
H -1.508172 2.672823 0.227912
|
|
|
|
----------------------------
|
|
CARTESIAN COORDINATES (A.U.)
|
|
----------------------------
|
|
NO LB ZA FRAG MASS X Y Z
|
|
0 O 8.0000 0 15.999 -5.462466 -0.960468 -0.380787
|
|
1 C 6.0000 0 12.011 -2.934532 -0.704065 -0.151958
|
|
2 C 6.0000 0 12.011 -1.428637 -2.880945 0.200311
|
|
3 C 6.0000 0 12.011 1.213575 -2.665673 0.269894
|
|
4 C 6.0000 0 12.011 2.381773 -0.281124 0.003661
|
|
5 C 6.0000 0 12.011 5.171010 -0.040121 0.077200
|
|
6 O 8.0000 0 15.999 6.354399 1.906451 -0.123126
|
|
7 C 6.0000 0 12.011 0.870070 1.901437 -0.348321
|
|
8 C 6.0000 0 12.011 -1.763560 1.722589 -0.410771
|
|
9 O 8.0000 0 15.999 -3.319880 3.758260 -0.780100
|
|
10 H 1.0000 0 1.008 -6.256462 0.442628 0.495258
|
|
11 H 1.0000 0 1.008 -2.386223 -4.715526 0.395507
|
|
12 H 1.0000 0 1.008 2.393512 -4.363124 0.543271
|
|
13 H 1.0000 0 1.008 6.201775 -1.918057 0.359507
|
|
14 H 1.0000 0 1.008 1.815678 3.746836 -0.580236
|
|
15 H 1.0000 0 1.008 -2.850033 5.050904 0.430691
|
|
|
|
--------------------------------
|
|
INTERNAL COORDINATES (ANGSTROEM)
|
|
--------------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 1.350029736440 0.00000000 0.00000000
|
|
C 2 1 0 1.413073920520 119.25508073 0.00000000
|
|
C 3 2 1 1.403314152350 119.94487063 175.68532388
|
|
C 4 3 2 1.412183489723 120.40255174 0.35066692
|
|
C 5 4 3 1.482011397742 120.68038219 179.95599020
|
|
O 6 5 4 1.210148654016 125.89672647 180.25646644
|
|
C 5 4 3 1.417237707311 119.61750985 359.68171138
|
|
C 8 5 4 1.397257813488 120.72403959 0.61050260
|
|
O 9 8 5 1.369995700075 123.34729061 180.94930472
|
|
H 1 2 3 0.970944716218 108.00577188 141.94995178
|
|
H 3 2 1 1.099970965509 118.16995612 356.25433078
|
|
H 4 3 2 1.103474327262 120.07559251 180.04790190
|
|
H 6 5 4 1.143416778540 113.81261569 0.00000000
|
|
H 8 5 4 1.104125064508 118.65727345 180.85620277
|
|
H 10 9 8 0.969665680962 107.83531779 307.81267542
|
|
|
|
---------------------------
|
|
INTERNAL COORDINATES (A.U.)
|
|
---------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 2.551186474521 0.00000000 0.00000000
|
|
C 2 1 0 2.670322716768 119.25508073 0.00000000
|
|
C 3 2 1 2.651879427797 119.94487063 175.68532388
|
|
C 4 3 2 2.668640046422 120.40255174 0.35066692
|
|
C 5 4 3 2.800595669083 120.68038219 179.95599020
|
|
O 6 5 4 2.286849537423 125.89672647 180.25646644
|
|
C 5 4 3 2.678191133484 119.61750985 359.68171138
|
|
C 8 5 4 2.640434605974 120.72403959 0.61050260
|
|
O 9 8 5 2.588916677792 123.34729061 180.94930472
|
|
H 1 2 3 1.834819604830 108.00577188 141.94995178
|
|
H 3 2 1 2.078643880077 118.16995612 356.25433078
|
|
H 4 3 2 2.085264274338 120.07559251 180.04790190
|
|
H 6 5 4 2.160744568371 113.81261569 0.00000000
|
|
H 8 5 4 2.086493989519 118.65727345 180.85620277
|
|
H 10 9 8 1.832402578480 107.83531779 307.81267542
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
___
|
|
/ \ - P O W E R E D B Y -
|
|
/ \
|
|
| | | _ _ __ _____ __ __
|
|
| | | | | | | / \ | _ \ | | / |
|
|
\ \/ | | | | / \ | | | | | | / /
|
|
/ \ \ | |__| | / /\ \ | |_| | | |/ /
|
|
| | | | __ | / /__\ \ | / | \
|
|
| | | | | | | | __ | | \ | |\ \
|
|
\ / | | | | | | | | | |\ \ | | \ \
|
|
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
|
|
|
|
- O R C A' S B I G F R I E N D -
|
|
&
|
|
- I N T E G R A L F E E D E R -
|
|
|
|
v1 FN, 2020, v2 2021, v3 2022-2024
|
|
------------------------------------------------------------------------------
|
|
|
|
|
|
----------------------
|
|
SHARK INTEGRAL PACKAGE
|
|
----------------------
|
|
|
|
Number of atoms ... 16
|
|
Number of basis functions ... 170
|
|
Number of shells ... 78
|
|
Maximum angular momentum ... 2
|
|
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 ... 556
|
|
# of shells in Aux-J ... 180
|
|
Maximum angular momentum in Aux-J ... 4
|
|
Auxiliary J/K fitting basis ... NOT available
|
|
Auxiliary Correlation fitting basis ... NOT available
|
|
Auxiliary 'external' fitting basis ... NOT available
|
|
|
|
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 78
|
|
=> 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 ... 3081
|
|
Shell pairs after pre-screening ... 2787
|
|
Total number of primitive shell pairs ... 11473
|
|
Primitive shell pairs kept ... 7450
|
|
la=0 lb=0: 813 shell pairs
|
|
la=1 lb=0: 999 shell pairs
|
|
la=1 lb=1: 324 shell pairs
|
|
la=2 lb=0: 368 shell pairs
|
|
la=2 lb=1: 234 shell pairs
|
|
la=2 lb=2: 49 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 170 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 7.18
|
|
MB left = 4088.82
|
|
MB needed = 0.44
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 485.811311837273 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 2.345e-04
|
|
Time for diagonalization ... 0.002 sec
|
|
Threshold for overlap eigenvalues ... 1.000e-07
|
|
Number of eigenvalues below threshold ... 0
|
|
Time for construction of square roots ... 0.001 sec
|
|
Total time needed ... 0.003 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
|
|
|
|
Total number of grid points ... 79658
|
|
Total number of batches ... 1254
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 4979
|
|
Grids setup in 0.3 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 0.3 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 21.5 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
Occupation numbers will be reassigned to an Aufbau configuration
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
Finished Guess after 0.4 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 9.8 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
----------------------------------------D-I-I-S--------------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
|
|
-------------------------------------------------------------------------------------------
|
|
*** Starting incremental Fock matrix formation ***
|
|
1 -495.0745887272819914 0.00e+00 2.17e-03 2.33e-02 4.63e-02 0.700 0.1
|
|
2 -495.0783195892633444 -3.73e-03 1.96e-03 2.08e-02 3.37e-02 0.700 0.1
|
|
***Turning on AO-DIIS***
|
|
3 -495.0810876983800313 -2.77e-03 1.48e-03 1.52e-02 2.44e-02 0.700 0.1
|
|
4 -495.0830087401060950 -1.92e-03 3.59e-03 3.62e-02 1.70e-02 0.000 0.1
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
5 -495.0874840904587586 -4.48e-03 1.83e-04 1.13e-03 9.51e-04 0.1
|
|
*** Restarting incremental Fock matrix formation ***
|
|
6 -495.0874857187226894 -1.63e-06 3.56e-04 4.42e-03 4.94e-04 0.1
|
|
7 -495.0874622464095296 2.35e-05 2.78e-04 3.80e-03 1.61e-03 0.1
|
|
8 -495.0874896265285656 -2.74e-05 8.03e-05 5.77e-04 8.12e-05 0.1
|
|
9 -495.0874887693582309 8.57e-07 5.26e-05 3.17e-04 1.55e-04 0.1
|
|
10 -495.0874898689045835 -1.10e-06 2.24e-05 1.66e-04 3.04e-05 0.1
|
|
11 -495.0874897956469454 7.33e-08 1.54e-05 1.17e-04 6.94e-05 0.1
|
|
12 -495.0874898859252085 -9.03e-08 6.77e-06 4.62e-05 6.82e-06 0.1
|
|
13 -495.0874898801277482 5.80e-09 4.46e-06 3.74e-05 1.45e-05 0.1
|
|
**** Energy Check signals convergence ****
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 13 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -495.08748988708788 Eh -13472.01550 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 485.81131183727274 Eh 13219.59787 eV
|
|
Electronic Energy : -980.89880172436062 Eh -26691.61337 eV
|
|
One Electron Energy: -1637.83269767548131 Eh -44567.69348 eV
|
|
Two Electron Energy: 656.93389595112069 Eh 17876.08011 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -985.75965248027865 Eh -26823.88384 eV
|
|
Kinetic Energy : 490.67216259319082 Eh 13351.86834 eV
|
|
Virial Ratio : 2.00899852820376
|
|
|
|
DFT components:
|
|
N(Alpha) : 36.000015714041 electrons
|
|
N(Beta) : 36.000015714041 electrons
|
|
N(Total) : 72.000031428081 electrons
|
|
E(X) : -62.856865856663 Eh
|
|
E(C) : -2.431287661798 Eh
|
|
E(XC) : -65.288153518462 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... -5.7975e-09 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 3.7416e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 4.4559e-06 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 9.5076e-04 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 1.4484e-05 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 3.3744e-05 Tolerance : 1.0000e-05
|
|
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 1 sec
|
|
Finished LeanSCF after 1.3 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 9.9 MB
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
DFT DISPERSION CORRECTION
|
|
|
|
DFTD4 V3.4.0
|
|
-------------------------------------------------------------------------------
|
|
------------------------- ----------------
|
|
Dispersion correction -0.016804165
|
|
------------------------- ----------------
|
|
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -495.104294052030
|
|
------------------------- --------------------
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
ORCA SCF GRADIENT CALCULATION
|
|
------------------------------------------------------------------------------
|
|
|
|
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
|
|
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
|
|
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
|
|
XC gradient ... done ( 0.3 sec)
|
|
Dispersion correction ... done ( 0.0 sec)
|
|
|
|
-------------------
|
|
DISPERSION GRADIENT
|
|
-------------------
|
|
|
|
1 O : -0.000393355 -0.000093913 -0.000005172
|
|
2 C : -0.000272624 -0.000070621 -0.000008983
|
|
3 C : -0.000134210 -0.000352556 0.000038015
|
|
4 C : 0.000103816 -0.000341986 0.000049413
|
|
5 C : 0.000273166 -0.000041107 0.000013355
|
|
6 C : 0.000389297 0.000001490 0.000015110
|
|
7 O : 0.000325128 0.000118862 -0.000002256
|
|
8 C : 0.000076147 0.000243374 -0.000035520
|
|
9 C : -0.000214996 0.000212000 -0.000039703
|
|
10 O : -0.000180215 0.000356840 -0.000047673
|
|
11 H : -0.000081222 -0.000007551 0.000000082
|
|
12 H : -0.000047278 -0.000112581 0.000011872
|
|
13 H : 0.000037594 -0.000122509 0.000017671
|
|
14 H : 0.000110646 -0.000001528 0.000004463
|
|
15 H : 0.000050484 0.000118592 -0.000018289
|
|
16 H : -0.000042377 0.000093195 0.000007616
|
|
|
|
Difference to translation invariance:
|
|
: -0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: -0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Norm of the Dispersion gradient ... 0.0011244173
|
|
RMS gradient ... 0.0001622957
|
|
MAX gradient ... 0.0003933548
|
|
|
|
------------------
|
|
CARTESIAN GRADIENT
|
|
------------------
|
|
|
|
1 O : 0.003160339 0.009096735 -0.006369143
|
|
2 C : -0.009809660 0.001340279 0.004636949
|
|
3 C : -0.003010286 -0.005320198 0.003524149
|
|
4 C : 0.002134241 -0.000948330 0.000123667
|
|
5 C : 0.002807146 -0.001568514 0.000157436
|
|
6 C : 0.004532598 0.019797877 -0.002717747
|
|
7 O : -0.006269329 -0.016006669 0.001905440
|
|
8 C : -0.000128302 0.000864793 -0.002531620
|
|
9 C : -0.006111029 0.008737095 -0.001943016
|
|
10 O : 0.009164205 0.003647689 -0.002471176
|
|
11 H : 0.003203019 -0.010391628 0.004700606
|
|
12 H : 0.000081943 -0.000512009 -0.000087443
|
|
13 H : 0.000324000 -0.001026201 0.000079884
|
|
14 H : 0.003568344 -0.002675962 0.000657974
|
|
15 H : 0.000201372 0.001548990 -0.000020803
|
|
16 H : -0.003848603 -0.006583946 0.000354841
|
|
|
|
Difference to translation invariance:
|
|
: -0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: 0.0000506321 -0.0000773713 0.0000571728
|
|
|
|
Norm of the Cartesian gradient ... 0.0385791077
|
|
RMS gradient ... 0.0055684146
|
|
MAX gradient ... 0.0197978771
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF gradient time .... 0.424 sec
|
|
|
|
Densities .... 0.000 sec ( 0.1%)
|
|
One electron gradient .... 0.017 sec ( 4.1%)
|
|
RI-J Coulomb gradient .... 0.106 sec ( 25.0%)
|
|
XC gradient .... 0.259 sec ( 61.1%)
|
|
|
|
Maximum memory used throughout the entire SCFGRAD-calculation: 29.6 MB
|
|
------------------------------------------------------------------------------
|
|
ORCA GEOMETRY RELAXATION STEP
|
|
------------------------------------------------------------------------------
|
|
|
|
Reading the OPT-File .... done
|
|
Getting information on internals .... done
|
|
Copying old internal coords+grads .... done
|
|
Making the new internal coordinates .... (2022 redundants) done
|
|
Validating the new internal coordinates .... (2022 redundants) done
|
|
Calculating the B-matrix .... done
|
|
Calculating the G,G- and P matrices .... done
|
|
Transforming gradient to internals .... done
|
|
Projecting the internal gradient .... done
|
|
Number of atoms .... 16
|
|
Number of internal coordinates .... 71
|
|
Current Energy .... -495.104294052 Eh
|
|
Current gradient norm .... 0.038579108 Eh/bohr
|
|
Maximum allowed component of the step .... 0.300
|
|
Current trust radius .... 0.675
|
|
Updating the Hessian (BFGS) .... done
|
|
Forming the augmented Hessian .... done
|
|
Diagonalizing the augmented Hessian .... done
|
|
Last element of RFO vector .... 0.770442744
|
|
Lowest eigenvalues of augmented Hessian:
|
|
-0.010918087 0.013946495 0.014059489 0.014248336 0.022203061
|
|
Length of the computed step .... 0.827458241
|
|
Warning: the length of the step is outside the trust region - taking restricted step instead
|
|
The input lambda is .... 0.002923
|
|
iter: 5 x= -0.003338 g= 2462.016808 f(x)= 5.656233
|
|
iter: 10 x= -0.014275 g= 51.388084 f(x)= 0.008632
|
|
The output lambda is .... -0.014277 (13 iterations)
|
|
The final length of the internal step .... 0.548532403
|
|
Converting the step to Cartesian space:
|
|
Initial RMS(Int)= 0.0650988194
|
|
Transforming coordinates:
|
|
Iter 0: RMS(Cart)= 0.0793348672 RMS(Int)= 1.6655123895
|
|
Iter 5: RMS(Cart)= 0.0000694776 RMS(Int)= 0.0000534680
|
|
Iter 10: RMS(Cart)= 0.0000001458 RMS(Int)= 0.0000001210
|
|
done
|
|
Storing new coordinates .... done
|
|
The predicted energy change is .... 0.015093126
|
|
Previously predicted energy change .... -0.005196841
|
|
Actually observed energy change .... -0.006012059
|
|
Ratio of predicted to observed change .... 1.156867983
|
|
New trust radius .... 0.700000000
|
|
|
|
.--------------------.
|
|
----------------------|Geometry convergence|-------------------------
|
|
Item value Tolerance Converged
|
|
---------------------------------------------------------------------
|
|
Energy change -0.0060120587 0.0000050000 NO
|
|
RMS gradient 0.0034304120 0.0001000000 NO
|
|
MAX gradient 0.0170366136 0.0003000000 NO
|
|
RMS step 0.0650988194 0.0020000000 NO
|
|
MAX step 0.3000000000 0.0040000000 NO
|
|
-------------------------------------------------------------------------
|
|
........................................................
|
|
Max(Bonds) 0.0086 Max(Angles) 4.20
|
|
Max(Dihed) 17.19 Max(Improp) 0.00
|
|
---------------------------------------------------------------------
|
|
|
|
The optimization has not yet converged - more geometry cycles are needed
|
|
|
|
|
|
---------------------------------------------------------------------------
|
|
Redundant Internal Coordinates
|
|
(Angstroem and degrees)
|
|
|
|
Definition Value dE/dq Step New-Value
|
|
----------------------------------------------------------------------------
|
|
1. B(C 1,O 0) 1.3500 -0.006026 -0.0020 1.3480
|
|
2. B(C 2,C 1) 1.4131 0.005167 0.0013 1.4143
|
|
3. B(C 3,C 2) 1.4033 0.004065 0.0007 1.4041
|
|
4. B(C 4,C 3) 1.4122 0.003182 -0.0036 1.4086
|
|
5. B(C 5,C 4) 1.4820 0.001916 -0.0023 1.4797
|
|
6. B(O 6,C 5) 1.2101 -0.017037 0.0008 1.2110
|
|
7. B(C 7,C 4) 1.4172 0.004400 0.0036 1.4209
|
|
8. B(C 8,C 7) 1.3973 0.003036 -0.0059 1.3913
|
|
9. B(C 8,C 1) 1.4324 0.006102 0.0045 1.4369
|
|
10. B(O 9,C 8) 1.3700 -0.005202 0.0024 1.3724
|
|
11. B(H 10,O 0) 0.9709 -0.007086 0.0086 0.9796
|
|
12. B(H 11,C 2) 1.1000 0.000406 -0.0012 1.0988
|
|
13. B(H 12,C 3) 1.1035 0.001029 0.0003 1.1038
|
|
14. B(H 13,C 5) 1.1434 0.004114 0.0067 1.1501
|
|
15. B(H 14,C 7) 1.1041 0.001464 0.0010 1.1051
|
|
16. B(H 15,O 9) 0.9697 -0.005397 0.0043 0.9740
|
|
17. A(C 1,O 0,H 10) 108.01 -0.000697 -4.20 103.81
|
|
18. A(O 0,C 1,C 2) 119.26 -0.003579 -0.16 119.10
|
|
19. A(C 2,C 1,C 8) 119.97 0.000384 0.48 120.44
|
|
20. A(O 0,C 1,C 8) 120.68 0.003160 -0.33 120.34
|
|
21. A(C 1,C 2,C 3) 119.94 -0.000458 -0.70 119.24
|
|
22. A(C 3,C 2,H 11) 121.88 -0.000079 0.91 122.80
|
|
23. A(C 1,C 2,H 11) 118.17 0.000536 -0.21 117.96
|
|
24. A(C 2,C 3,C 4) 120.40 0.000378 0.54 120.95
|
|
25. A(C 4,C 3,H 12) 119.52 0.000143 -0.57 118.95
|
|
26. A(C 2,C 3,H 12) 120.08 -0.000520 0.03 120.11
|
|
27. A(C 5,C 4,C 7) 119.70 0.000184 0.02 119.72
|
|
28. A(C 3,C 4,C 7) 119.62 -0.000225 -0.24 119.38
|
|
29. A(C 3,C 4,C 5) 120.68 0.000041 0.22 120.90
|
|
30. A(O 6,C 5,H 13) 120.29 -0.003598 0.35 120.64
|
|
31. A(C 4,C 5,O 6) 125.90 0.003228 1.44 127.34
|
|
32. A(C 4,C 5,H 13) 113.81 0.000369 -1.79 112.02
|
|
33. A(C 8,C 7,H 14) 120.62 -0.001210 -0.13 120.48
|
|
34. A(C 4,C 7,H 14) 118.66 -0.000145 -0.13 118.53
|
|
35. A(C 4,C 7,C 8) 120.72 0.001354 0.26 120.98
|
|
36. A(C 7,C 8,O 9) 123.35 -0.002297 2.28 125.63
|
|
37. A(C 1,C 8,O 9) 117.29 0.003712 -1.93 115.37
|
|
38. A(C 1,C 8,C 7) 119.34 -0.001430 -0.35 118.99
|
|
39. A(C 8,O 9,H 15) 107.84 -0.002427 -2.11 105.73
|
|
40. D(C 2,C 1,O 0,H 10) 141.95 -0.007973 17.19 159.14
|
|
41. D(C 8,C 1,O 0,H 10) -41.73 -0.008579 17.19 -24.54
|
|
42. D(H 11,C 2,C 1,C 8) 179.91 0.000287 -0.67 179.24
|
|
43. D(C 3,C 2,C 1,O 0) 175.69 -0.000295 0.00 175.69
|
|
44. D(H 11,C 2,C 1,O 0) -3.75 -0.000209 -0.09 -3.84
|
|
45. D(C 3,C 2,C 1,C 8) -0.66 0.000201 -0.57 -1.23
|
|
46. D(C 4,C 3,C 2,C 1) 0.35 -0.000039 0.20 0.55
|
|
47. D(H 12,C 3,C 2,H 11) -0.54 -0.000069 0.07 -0.47
|
|
48. D(C 4,C 3,C 2,H 11) 179.76 -0.000125 0.29 180.05
|
|
49. D(H 12,C 3,C 2,C 1) -179.95 0.000017 -0.02 -179.97
|
|
50. D(C 7,C 4,C 3,C 2) -0.32 -0.000065 0.07 -0.25
|
|
51. D(C 5,C 4,C 3,H 12) 0.26 -0.000059 0.19 0.44
|
|
52. D(C 7,C 4,C 3,H 12) 179.98 -0.000118 0.28 180.26
|
|
53. D(C 5,C 4,C 3,C 2) 179.96 -0.000006 -0.03 179.93
|
|
54. D(H 13,C 5,C 4,C 7) -179.70 -0.000135 0.51 -179.19
|
|
55. D(H 13,C 5,C 4,C 3) 0.02 -0.000195 0.60 0.62
|
|
56. D(O 6,C 5,C 4,C 7) 0.53 0.000139 -0.40 0.13
|
|
57. D(O 6,C 5,C 4,C 3) -179.74 0.000079 -0.31 -180.05
|
|
58. D(H 14,C 7,C 4,C 5) 0.58 0.000084 -0.02 0.57
|
|
59. D(H 14,C 7,C 4,C 3) -179.14 0.000142 -0.11 -179.26
|
|
60. D(C 8,C 7,C 4,C 5) -179.66 -0.000042 0.15 -179.52
|
|
61. D(C 8,C 7,C 4,C 3) 0.61 0.000017 0.05 0.66
|
|
62. D(O 9,C 8,C 7,H 14) 0.70 0.000529 -0.94 -0.24
|
|
63. D(O 9,C 8,C 7,C 4) -179.05 0.000655 -1.11 -180.16
|
|
64. D(C 1,C 8,C 7,H 14) 178.83 0.000033 -0.25 178.59
|
|
65. D(C 1,C 8,C 7,C 4) -0.92 0.000158 -0.41 -1.33
|
|
66. D(O 9,C 8,C 1,C 2) 179.19 -0.000840 1.43 180.61
|
|
67. D(O 9,C 8,C 1,O 0) 2.89 -0.000086 0.91 3.80
|
|
68. D(C 7,C 8,C 1,C 2) 0.94 -0.000269 0.67 1.61
|
|
69. D(C 7,C 8,C 1,O 0) -175.35 0.000486 0.15 -175.20
|
|
70. D(H 15,O 9,C 8,C 1) 129.64 -0.004277 12.82 142.47
|
|
71. D(H 15,O 9,C 8,C 7) -52.19 -0.004851 13.52 -38.66
|
|
----------------------------------------------------------------------------
|
|
|
|
Geometry step timings:
|
|
Preparation and reading OPT file: 0.000 s ( 0.279 %)
|
|
Internal coordinates : 0.000 s ( 0.279 %)
|
|
B/P matrices and projection : 0.000 s ( 7.329 %)
|
|
Hessian update/contruction : 0.000 s ( 2.868 %)
|
|
Making the step : 0.001 s (11.432 %)
|
|
Converting the step to Cartesian: 0.000 s ( 0.996 %)
|
|
Storing new data : 0.000 s ( 0.299 %)
|
|
Checking convergence : 0.000 s ( 0.398 %)
|
|
Final printing : 0.004 s (76.120 %)
|
|
Total time : 0.005 s
|
|
|
|
Time for energy+gradient : 4.246 s
|
|
Time for complete geometry iter : 4.886 s
|
|
|
|
*************************************************************
|
|
* GEOMETRY OPTIMIZATION CYCLE 5 *
|
|
*************************************************************
|
|
---------------------------------
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
|
---------------------------------
|
|
O -2.889973 -0.538080 -0.155666
|
|
C -1.553859 -0.395503 -0.047510
|
|
C -0.750619 -1.546906 0.124071
|
|
C 0.646788 -1.411670 0.143548
|
|
C 1.254231 -0.148269 0.006017
|
|
C 2.726952 -0.006730 0.028267
|
|
O 3.368342 1.014733 -0.079862
|
|
C 0.438410 1.003126 -0.160081
|
|
C -0.949132 0.901667 -0.174870
|
|
O -1.825758 1.946933 -0.324989
|
|
H -3.239409 0.345704 0.081693
|
|
H -1.256239 -2.516781 0.229065
|
|
H 1.287254 -2.300791 0.276296
|
|
H 3.255750 -1.020282 0.154185
|
|
H 0.930033 1.985689 -0.279241
|
|
H -1.442770 2.687161 0.179078
|
|
|
|
----------------------------
|
|
CARTESIAN COORDINATES (A.U.)
|
|
----------------------------
|
|
NO LB ZA FRAG MASS X Y Z
|
|
0 O 8.0000 0 15.999 -5.461258 -1.016824 -0.294165
|
|
1 C 6.0000 0 12.011 -2.936368 -0.747392 -0.089780
|
|
2 C 6.0000 0 12.011 -1.418465 -2.923228 0.234460
|
|
3 C 6.0000 0 12.011 1.222252 -2.667671 0.271266
|
|
4 C 6.0000 0 12.011 2.370153 -0.280189 0.011370
|
|
5 C 6.0000 0 12.011 5.153192 -0.012717 0.053416
|
|
6 O 8.0000 0 15.999 6.365244 1.917568 -0.150917
|
|
7 C 6.0000 0 12.011 0.828475 1.895633 -0.302510
|
|
8 C 6.0000 0 12.011 -1.793599 1.703904 -0.330457
|
|
9 O 8.0000 0 15.999 -3.450183 3.679171 -0.614141
|
|
10 H 1.0000 0 1.008 -6.121596 0.653285 0.154378
|
|
11 H 1.0000 0 1.008 -2.373947 -4.756027 0.432870
|
|
12 H 1.0000 0 1.008 2.432557 -4.347865 0.522125
|
|
13 H 1.0000 0 1.008 6.152476 -1.928053 0.291368
|
|
14 H 1.0000 0 1.008 1.757508 3.752408 -0.527688
|
|
15 H 1.0000 0 1.008 -2.726441 5.077998 0.338408
|
|
|
|
--------------------------------
|
|
INTERNAL COORDINATES (ANGSTROEM)
|
|
--------------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 1.348045776652 0.00000000 0.00000000
|
|
C 2 1 0 1.414342037614 119.11265217 0.00000000
|
|
C 3 2 1 1.404070476305 119.24216644 175.59457086
|
|
C 4 3 2 1.408575098573 120.94633878 0.52592318
|
|
C 5 4 3 1.479674250541 120.90051407 179.92818779
|
|
O 6 5 4 1.210974748365 127.33704608 179.94316608
|
|
C 5 4 3 1.420866964074 119.38222760 359.74234609
|
|
C 8 5 4 1.391324748386 120.98143095 0.66779406
|
|
O 9 8 5 1.372439753197 125.63525937 179.82627960
|
|
H 1 2 3 0.979550060449 103.81022051 158.90704637
|
|
H 3 2 1 1.098787279352 117.95872075 356.07020218
|
|
H 4 3 2 1.103790685417 120.10406087 180.01686153
|
|
H 6 5 4 1.150117826401 112.02218980 0.62154014
|
|
H 8 5 4 1.105134752697 118.53222949 180.74768934
|
|
H 10 9 8 0.974012368571 105.72654952 321.35042390
|
|
|
|
---------------------------
|
|
INTERNAL COORDINATES (A.U.)
|
|
---------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 2.547437333861 0.00000000 0.00000000
|
|
C 2 1 0 2.672719110783 119.11265217 0.00000000
|
|
C 3 2 1 2.653308672940 119.24216644 175.59457086
|
|
C 4 3 2 2.661821175363 120.94633878 0.52592318
|
|
C 5 4 3 2.796179100938 120.90051407 179.92818779
|
|
O 6 5 4 2.288410629504 127.33704608 179.94316608
|
|
C 5 4 3 2.685049434836 119.38222760 359.74234609
|
|
C 8 5 4 2.629222737797 120.98143095 0.66779406
|
|
O 9 8 5 2.593535268849 125.63525937 179.82627960
|
|
H 1 2 3 1.851081348715 103.81022051 158.90704637
|
|
H 3 2 1 2.076407037411 117.95872075 356.07020218
|
|
H 4 3 2 2.085862104611 120.10406087 180.01686153
|
|
H 6 5 4 2.173407713640 112.02218980 0.62154014
|
|
H 8 5 4 2.088402023677 118.53222949 180.74768934
|
|
H 10 9 8 1.840616627650 105.72654952 321.35042390
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
___
|
|
/ \ - P O W E R E D B Y -
|
|
/ \
|
|
| | | _ _ __ _____ __ __
|
|
| | | | | | | / \ | _ \ | | / |
|
|
\ \/ | | | | / \ | | | | | | / /
|
|
/ \ \ | |__| | / /\ \ | |_| | | |/ /
|
|
| | | | __ | / /__\ \ | / | \
|
|
| | | | | | | | __ | | \ | |\ \
|
|
\ / | | | | | | | | | |\ \ | | \ \
|
|
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
|
|
|
|
- O R C A' S B I G F R I E N D -
|
|
&
|
|
- I N T E G R A L F E E D E R -
|
|
|
|
v1 FN, 2020, v2 2021, v3 2022-2024
|
|
------------------------------------------------------------------------------
|
|
|
|
|
|
----------------------
|
|
SHARK INTEGRAL PACKAGE
|
|
----------------------
|
|
|
|
Number of atoms ... 16
|
|
Number of basis functions ... 170
|
|
Number of shells ... 78
|
|
Maximum angular momentum ... 2
|
|
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 ... 556
|
|
# of shells in Aux-J ... 180
|
|
Maximum angular momentum in Aux-J ... 4
|
|
Auxiliary J/K fitting basis ... NOT available
|
|
Auxiliary Correlation fitting basis ... NOT available
|
|
Auxiliary 'external' fitting basis ... NOT available
|
|
|
|
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 78
|
|
=> 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 ... 3081
|
|
Shell pairs after pre-screening ... 2786
|
|
Total number of primitive shell pairs ... 11473
|
|
Primitive shell pairs kept ... 7462
|
|
la=0 lb=0: 813 shell pairs
|
|
la=1 lb=0: 997 shell pairs
|
|
la=1 lb=1: 325 shell pairs
|
|
la=2 lb=0: 368 shell pairs
|
|
la=2 lb=1: 234 shell pairs
|
|
la=2 lb=2: 49 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 170 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 7.18
|
|
MB left = 4088.82
|
|
MB needed = 0.44
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 486.102009229065 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 2.365e-04
|
|
Time for diagonalization ... 0.002 sec
|
|
Threshold for overlap eigenvalues ... 1.000e-07
|
|
Number of eigenvalues below threshold ... 0
|
|
Time for construction of square roots ... 0.001 sec
|
|
Total time needed ... 0.003 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
|
|
|
|
Total number of grid points ... 79641
|
|
Total number of batches ... 1252
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 4978
|
|
Grids setup in 0.3 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 0.3 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 21.5 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
Occupation numbers will be reassigned to an Aufbau configuration
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
Finished Guess after 0.4 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 9.8 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
----------------------------------------D-I-I-S--------------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
|
|
-------------------------------------------------------------------------------------------
|
|
*** Starting incremental Fock matrix formation ***
|
|
1 -495.0740077409563469 0.00e+00 2.47e-03 3.21e-02 6.42e-02 0.700 0.1
|
|
2 -495.0795105045012292 -5.50e-03 2.23e-03 2.87e-02 4.67e-02 0.700 0.1
|
|
***Turning on AO-DIIS***
|
|
3 -495.0835831895219030 -4.07e-03 1.69e-03 2.10e-02 3.36e-02 0.700 0.1
|
|
4 -495.0864061914510899 -2.82e-03 4.09e-03 5.00e-02 2.36e-02 0.000 0.1
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
5 -495.0929897601628795 -6.58e-03 1.86e-04 1.10e-03 9.93e-04 0.1
|
|
*** Restarting incremental Fock matrix formation ***
|
|
6 -495.0929930670442332 -3.31e-06 2.33e-04 1.61e-03 2.20e-04 0.1
|
|
7 -495.0929847704026656 8.30e-06 1.71e-04 1.72e-03 6.08e-04 0.1
|
|
8 -495.0929959477245461 -1.12e-05 1.06e-04 1.24e-03 1.15e-04 0.1
|
|
9 -495.0929942276096085 1.72e-06 7.53e-05 8.37e-04 2.97e-04 0.1
|
|
10 -495.0929962777984770 -2.05e-06 2.07e-05 1.44e-04 2.57e-05 0.1
|
|
11 -495.0929962248948755 5.29e-08 1.34e-05 1.06e-04 6.26e-05 0.1
|
|
12 -495.0929962959239106 -7.10e-08 7.79e-06 6.43e-05 9.10e-06 0.1
|
|
13 -495.0929962858371596 1.01e-08 5.23e-06 5.58e-05 2.32e-05 0.1
|
|
14 -495.0929962972280123 -1.14e-08 2.69e-06 1.59e-05 3.34e-06 0.1
|
|
15 -495.0929962928739201 4.35e-09 1.60e-06 7.39e-06 4.70e-06 0.1
|
|
**** Energy Check signals convergence ****
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 15 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -495.09299629775768 Eh -13472.16534 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 486.10200922906535 Eh 13227.50814 eV
|
|
Electronic Energy : -981.19500552682302 Eh -26699.67349 eV
|
|
One Electron Energy: -1638.25312108116736 Eh -44579.13378 eV
|
|
Two Electron Energy: 657.05811555434434 Eh 17879.46030 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -985.74243405660036 Eh -26823.41531 eV
|
|
Kinetic Energy : 490.64943775884262 Eh 13351.24997 eV
|
|
Virial Ratio : 2.00905648350320
|
|
|
|
DFT components:
|
|
N(Alpha) : 36.000027467588 electrons
|
|
N(Beta) : 36.000027467588 electrons
|
|
N(Total) : 72.000054935176 electrons
|
|
E(X) : -62.848007548474 Eh
|
|
E(C) : -2.431762904744 Eh
|
|
E(XC) : -65.279770453219 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... -4.3541e-09 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 7.3922e-06 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 1.6008e-06 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 9.9278e-04 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 4.7049e-06 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 1.1423e-05 Tolerance : 1.0000e-05
|
|
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 1 sec
|
|
Finished LeanSCF after 1.5 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 9.9 MB
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
DFT DISPERSION CORRECTION
|
|
|
|
DFTD4 V3.4.0
|
|
-------------------------------------------------------------------------------
|
|
------------------------- ----------------
|
|
Dispersion correction -0.016822767
|
|
------------------------- ----------------
|
|
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -495.109819064946
|
|
------------------------- --------------------
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
ORCA SCF GRADIENT CALCULATION
|
|
------------------------------------------------------------------------------
|
|
|
|
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
|
|
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
|
|
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
|
|
XC gradient ... done ( 0.3 sec)
|
|
Dispersion correction ... done ( 0.0 sec)
|
|
|
|
-------------------
|
|
DISPERSION GRADIENT
|
|
-------------------
|
|
|
|
1 O : -0.000390039 -0.000088770 -0.000007780
|
|
2 C : -0.000272111 -0.000072423 -0.000005439
|
|
3 C : -0.000131418 -0.000356233 0.000038494
|
|
4 C : 0.000108608 -0.000340121 0.000045841
|
|
5 C : 0.000274373 -0.000039515 0.000010071
|
|
6 C : 0.000389108 0.000003837 0.000010111
|
|
7 O : 0.000325915 0.000119217 -0.000005825
|
|
8 C : 0.000074247 0.000245374 -0.000032314
|
|
9 C : -0.000218889 0.000210956 -0.000032578
|
|
10 O : -0.000194152 0.000344939 -0.000040068
|
|
11 H : -0.000077349 -0.000006451 -0.000002911
|
|
12 H : -0.000047184 -0.000112679 0.000012277
|
|
13 H : 0.000039144 -0.000121885 0.000016455
|
|
14 H : 0.000110776 -0.000001226 0.000002826
|
|
15 H : 0.000049871 0.000119738 -0.000017377
|
|
16 H : -0.000040901 0.000095240 0.000008216
|
|
|
|
Difference to translation invariance:
|
|
: -0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: -0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Norm of the Dispersion gradient ... 0.0011225254
|
|
RMS gradient ... 0.0001620226
|
|
MAX gradient ... 0.0003900386
|
|
|
|
------------------
|
|
CARTESIAN GRADIENT
|
|
------------------
|
|
|
|
1 O : 0.000855427 -0.004896595 -0.009569349
|
|
2 C : -0.010625324 0.007490090 0.005869010
|
|
3 C : -0.003441702 -0.010394394 0.003422897
|
|
4 C : 0.001745463 0.003183461 -0.001196241
|
|
5 C : 0.004755294 -0.008039098 0.000807878
|
|
6 C : 0.002092796 0.025841307 -0.001622102
|
|
7 O : -0.003221049 -0.014927523 0.001242351
|
|
8 C : -0.002475487 -0.003096157 -0.001981667
|
|
9 C : 0.000230860 0.017888003 -0.000908469
|
|
10 O : -0.000196936 0.000244785 -0.005430427
|
|
11 H : 0.006391070 -0.003200178 0.006145155
|
|
12 H : -0.000693347 0.000455088 0.000043556
|
|
13 H : 0.000666855 -0.000692798 0.000136489
|
|
14 H : 0.002811474 -0.006041254 0.000300692
|
|
15 H : -0.000353345 0.001805954 -0.000325466
|
|
16 H : 0.001457951 -0.005620692 0.003065693
|
|
|
|
Difference to translation invariance:
|
|
: -0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: 0.0000650942 -0.0000790119 -0.0000091175
|
|
|
|
Norm of the Cartesian gradient ... 0.0448891970
|
|
RMS gradient ... 0.0064791975
|
|
MAX gradient ... 0.0258413065
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF gradient time .... 0.413 sec
|
|
|
|
Densities .... 0.000 sec ( 0.1%)
|
|
One electron gradient .... 0.015 sec ( 3.7%)
|
|
RI-J Coulomb gradient .... 0.105 sec ( 25.4%)
|
|
XC gradient .... 0.261 sec ( 63.3%)
|
|
|
|
Maximum memory used throughout the entire SCFGRAD-calculation: 29.6 MB
|
|
------------------------------------------------------------------------------
|
|
ORCA GEOMETRY RELAXATION STEP
|
|
------------------------------------------------------------------------------
|
|
|
|
Reading the OPT-File .... done
|
|
Getting information on internals .... done
|
|
Copying old internal coords+grads .... done
|
|
Making the new internal coordinates .... (2022 redundants) done
|
|
Validating the new internal coordinates .... (2022 redundants) done
|
|
Calculating the B-matrix .... done
|
|
Calculating the G,G- and P matrices .... done
|
|
Transforming gradient to internals .... done
|
|
Projecting the internal gradient .... done
|
|
Number of atoms .... 16
|
|
Number of internal coordinates .... 71
|
|
Current Energy .... -495.109819065 Eh
|
|
Current gradient norm .... 0.044889197 Eh/bohr
|
|
Maximum allowed component of the step .... 0.300
|
|
Current trust radius .... 0.700
|
|
Updating the Hessian (BFGS) .... done
|
|
Forming the augmented Hessian .... done
|
|
Diagonalizing the augmented Hessian .... done
|
|
Last element of RFO vector .... 0.902725959
|
|
Lowest eigenvalues of augmented Hessian:
|
|
-0.004728152 0.013131165 0.014059498 0.015097026 0.020348319
|
|
Length of the computed step .... 0.476574357
|
|
The final length of the internal step .... 0.476574357
|
|
Converting the step to Cartesian space:
|
|
Initial RMS(Int)= 0.0565589705
|
|
Transforming coordinates:
|
|
Iter 0: RMS(Cart)= 0.0651159077 RMS(Int)= 1.6637156879
|
|
Iter 5: RMS(Cart)= 0.0000293470 RMS(Int)= 0.0000236134
|
|
Iter 10: RMS(Cart)= 0.0000000306 RMS(Int)= 0.0000000263
|
|
done
|
|
Storing new coordinates .... done
|
|
The predicted energy change is .... -0.002901013
|
|
Previously predicted energy change .... 0.015093126
|
|
Actually observed energy change .... -0.005525013
|
|
Ratio of predicted to observed change .... 0.366061529
|
|
New trust radius .... 0.466666667
|
|
|
|
.--------------------.
|
|
----------------------|Geometry convergence|-------------------------
|
|
Item value Tolerance Converged
|
|
---------------------------------------------------------------------
|
|
Energy change -0.0055250129 0.0000050000 NO
|
|
RMS gradient 0.0038232626 0.0001000000 NO
|
|
MAX gradient 0.0144081309 0.0003000000 NO
|
|
RMS step 0.0565589705 0.0020000000 NO
|
|
MAX step 0.2799965249 0.0040000000 NO
|
|
-------------------------------------------------------------------------
|
|
........................................................
|
|
Max(Bonds) 0.0057 Max(Angles) 1.41
|
|
Max(Dihed) 16.04 Max(Improp) 0.00
|
|
---------------------------------------------------------------------
|
|
|
|
The optimization has not yet converged - more geometry cycles are needed
|
|
|
|
|
|
---------------------------------------------------------------------------
|
|
Redundant Internal Coordinates
|
|
(Angstroem and degrees)
|
|
|
|
Definition Value dE/dq Step New-Value
|
|
----------------------------------------------------------------------------
|
|
1. B(C 1,O 0) 1.3480 -0.006052 0.0015 1.3495
|
|
2. B(C 2,C 1) 1.4143 0.006297 -0.0021 1.4122
|
|
3. B(C 3,C 2) 1.4041 0.004474 -0.0013 1.4028
|
|
4. B(C 4,C 3) 1.4086 0.000935 -0.0015 1.4071
|
|
5. B(C 5,C 4) 1.4797 0.002140 -0.0029 1.4768
|
|
6. B(O 6,C 5) 1.2110 -0.014408 0.0029 1.2139
|
|
7. B(C 7,C 4) 1.4209 0.005417 0.0002 1.4211
|
|
8. B(C 8,C 7) 1.3913 0.001412 -0.0038 1.3875
|
|
9. B(C 8,C 1) 1.4369 0.008931 -0.0018 1.4350
|
|
10. B(O 9,C 8) 1.3724 -0.004641 0.0030 1.3755
|
|
11. B(H 10,O 0) 0.9796 -0.003678 0.0057 0.9853
|
|
12. B(H 11,C 2) 1.0988 -0.000078 -0.0003 1.0985
|
|
13. B(H 12,C 3) 1.1038 0.000961 -0.0003 1.1035
|
|
14. B(H 13,C 5) 1.1501 0.006649 -0.0020 1.1481
|
|
15. B(H 14,C 7) 1.1051 0.001484 -0.0002 1.1049
|
|
16. B(H 15,O 9) 0.9740 -0.002113 0.0017 0.9757
|
|
17. A(C 1,O 0,H 10) 103.81 -0.010696 -1.07 102.74
|
|
18. A(O 0,C 1,C 2) 119.11 -0.006921 0.70 119.82
|
|
19. A(C 2,C 1,C 8) 120.44 0.001675 0.08 120.52
|
|
20. A(O 0,C 1,C 8) 120.37 0.005189 -0.75 119.62
|
|
21. A(C 1,C 2,C 3) 119.24 -0.002005 -0.26 118.98
|
|
22. A(C 3,C 2,H 11) 122.80 0.001848 0.35 123.15
|
|
23. A(C 1,C 2,H 11) 117.96 0.000155 -0.09 117.87
|
|
24. A(C 2,C 3,C 4) 120.95 0.001685 0.19 121.14
|
|
25. A(C 4,C 3,H 12) 118.95 -0.000983 -0.26 118.69
|
|
26. A(C 2,C 3,H 12) 120.10 -0.000702 0.07 120.17
|
|
27. A(C 5,C 4,C 7) 119.72 0.000152 -0.02 119.70
|
|
28. A(C 3,C 4,C 7) 119.38 -0.000863 -0.02 119.36
|
|
29. A(C 3,C 4,C 5) 120.90 0.000712 0.03 120.93
|
|
30. A(O 6,C 5,H 13) 120.64 -0.003749 0.43 121.06
|
|
31. A(C 4,C 5,O 6) 127.34 0.008119 0.06 127.39
|
|
32. A(C 4,C 5,H 13) 112.02 -0.004378 -0.49 111.54
|
|
33. A(C 8,C 7,H 14) 120.49 -0.002873 0.28 120.77
|
|
34. A(C 4,C 7,H 14) 118.53 -0.000506 -0.07 118.47
|
|
35. A(C 4,C 7,C 8) 120.98 0.003379 -0.22 120.76
|
|
36. A(C 7,C 8,O 9) 125.64 0.001709 1.21 126.84
|
|
37. A(C 1,C 8,O 9) 115.37 0.002158 -1.41 113.96
|
|
38. A(C 1,C 8,C 7) 118.99 -0.003872 0.22 119.21
|
|
39. A(C 8,O 9,H 15) 105.73 -0.009512 0.03 105.76
|
|
40. D(C 2,C 1,O 0,H 10) 158.91 -0.005263 14.39 173.30
|
|
41. D(C 8,C 1,O 0,H 10) -24.31 -0.006381 16.04 -8.27
|
|
42. D(H 11,C 2,C 1,C 8) 179.29 0.000193 -0.46 178.83
|
|
43. D(C 3,C 2,C 1,O 0) 175.59 -0.001034 1.58 177.18
|
|
44. D(H 11,C 2,C 1,O 0) -3.93 -0.000811 1.15 -2.78
|
|
45. D(C 3,C 2,C 1,C 8) -1.18 -0.000030 -0.03 -1.21
|
|
46. D(C 4,C 3,C 2,C 1) 0.53 0.000063 -0.04 0.48
|
|
47. D(H 12,C 3,C 2,H 11) -0.48 -0.000199 0.36 -0.13
|
|
48. D(C 4,C 3,C 2,H 11) -179.97 -0.000181 0.40 -179.58
|
|
49. D(H 12,C 3,C 2,C 1) -179.98 0.000045 -0.08 -180.07
|
|
50. D(C 7,C 4,C 3,C 2) -0.26 -0.000102 0.12 -0.14
|
|
51. D(C 5,C 4,C 3,H 12) 0.43 -0.000025 0.15 0.59
|
|
52. D(C 7,C 4,C 3,H 12) -179.75 -0.000085 0.16 -179.60
|
|
53. D(C 5,C 4,C 3,C 2) 179.93 -0.000041 0.12 180.05
|
|
54. D(H 13,C 5,C 4,C 7) -179.19 0.000455 -2.20 -181.39
|
|
55. D(H 13,C 5,C 4,C 3) 0.62 0.000393 -2.19 -1.57
|
|
56. D(O 6,C 5,C 4,C 7) 0.13 -0.000407 2.38 2.51
|
|
57. D(O 6,C 5,C 4,C 3) 179.94 -0.000470 2.38 182.32
|
|
58. D(H 14,C 7,C 4,C 5) 0.56 0.000122 -0.01 0.55
|
|
59. D(H 14,C 7,C 4,C 3) -179.25 0.000181 -0.01 -179.27
|
|
60. D(C 8,C 7,C 4,C 5) -179.52 0.000076 -0.13 -179.65
|
|
61. D(C 8,C 7,C 4,C 3) 0.67 0.000134 -0.14 0.53
|
|
62. D(O 9,C 8,C 7,H 14) -0.26 0.000231 0.05 -0.21
|
|
63. D(O 9,C 8,C 7,C 4) 179.83 0.000276 0.18 180.00
|
|
64. D(C 1,C 8,C 7,H 14) 178.61 -0.000083 -0.05 178.56
|
|
65. D(C 1,C 8,C 7,C 4) -1.31 -0.000038 0.08 -1.23
|
|
66. D(O 9,C 8,C 1,C 2) -179.45 -0.000288 -0.11 -179.56
|
|
67. D(O 9,C 8,C 1,O 0) 3.82 0.001121 -1.72 2.10
|
|
68. D(C 7,C 8,C 1,C 2) 1.58 -0.000010 0.01 1.59
|
|
69. D(C 7,C 8,C 1,O 0) -175.16 0.001400 -1.59 -176.75
|
|
70. D(H 15,O 9,C 8,C 1) 142.45 -0.002878 11.05 153.51
|
|
71. D(H 15,O 9,C 8,C 7) -38.65 -0.003243 10.97 -27.68
|
|
----------------------------------------------------------------------------
|
|
|
|
Geometry step timings:
|
|
Preparation and reading OPT file: 0.000 s ( 0.283 %)
|
|
Internal coordinates : 0.000 s ( 0.303 %)
|
|
B/P matrices and projection : 0.001 s (26.601 %)
|
|
Hessian update/contruction : 0.000 s ( 3.009 %)
|
|
Making the step : 0.000 s ( 6.443 %)
|
|
Converting the step to Cartesian: 0.000 s ( 1.111 %)
|
|
Storing new data : 0.000 s ( 0.343 %)
|
|
Checking convergence : 0.000 s ( 0.404 %)
|
|
Final printing : 0.003 s (61.503 %)
|
|
Total time : 0.005 s
|
|
|
|
Time for energy+gradient : 4.507 s
|
|
Time for complete geometry iter : 5.142 s
|
|
|
|
*************************************************************
|
|
* GEOMETRY OPTIMIZATION CYCLE 6 *
|
|
*************************************************************
|
|
---------------------------------
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
|
---------------------------------
|
|
O -2.893889 -0.533395 -0.073411
|
|
C -1.551432 -0.409249 -0.013401
|
|
C -0.745406 -1.559833 0.130721
|
|
C 0.650053 -1.416555 0.130980
|
|
C 1.251538 -0.151165 0.000733
|
|
C 2.721097 -0.005600 0.000566
|
|
O 3.359144 1.024993 -0.064582
|
|
C 0.429930 1.000188 -0.136203
|
|
C -0.953154 0.889760 -0.131623
|
|
O -1.862656 1.914247 -0.254929
|
|
H -3.199614 0.403168 -0.059845
|
|
H -1.249635 -2.529942 0.237047
|
|
H 1.298507 -2.302315 0.243443
|
|
H 3.244206 -1.017412 0.144788
|
|
H 0.917963 1.984951 -0.249861
|
|
H -1.416653 2.708158 0.095580
|
|
|
|
----------------------------
|
|
CARTESIAN COORDINATES (A.U.)
|
|
----------------------------
|
|
NO LB ZA FRAG MASS X Y Z
|
|
0 O 8.0000 0 15.999 -5.468658 -1.007970 -0.138727
|
|
1 C 6.0000 0 12.011 -2.931783 -0.773368 -0.025324
|
|
2 C 6.0000 0 12.011 -1.408614 -2.947657 0.247027
|
|
3 C 6.0000 0 12.011 1.228422 -2.676901 0.247516
|
|
4 C 6.0000 0 12.011 2.365065 -0.285660 0.001384
|
|
5 C 6.0000 0 12.011 5.142129 -0.010583 0.001069
|
|
6 O 8.0000 0 15.999 6.347862 1.936956 -0.122042
|
|
7 C 6.0000 0 12.011 0.812449 1.890081 -0.257387
|
|
8 C 6.0000 0 12.011 -1.801201 1.681403 -0.248731
|
|
9 O 8.0000 0 15.999 -3.519909 3.617403 -0.481747
|
|
10 H 1.0000 0 1.008 -6.046393 0.761877 -0.113091
|
|
11 H 1.0000 0 1.008 -2.361467 -4.780898 0.447954
|
|
12 H 1.0000 0 1.008 2.453823 -4.350746 0.460040
|
|
13 H 1.0000 0 1.008 6.130660 -1.922629 0.273609
|
|
14 H 1.0000 0 1.008 1.734698 3.751014 -0.472169
|
|
15 H 1.0000 0 1.008 -2.677086 5.117676 0.180620
|
|
|
|
--------------------------------
|
|
INTERNAL COORDINATES (ANGSTROEM)
|
|
--------------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 1.349519763703 0.00000000 0.00000000
|
|
C 2 1 0 1.412194172049 119.82560020 0.00000000
|
|
C 3 2 1 1.402795498251 118.98489455 177.17180161
|
|
C 4 3 2 1.407110911382 121.13519735 0.47938663
|
|
C 5 4 3 1.476750748674 120.93286111 180.04565975
|
|
O 6 5 4 1.213865495102 127.35606560 182.32450934
|
|
C 5 4 3 1.421057995498 119.36565034 359.86426570
|
|
C 8 5 4 1.387492839293 120.76572171 0.53146483
|
|
O 9 8 5 1.375489436606 126.83728619 180.02147151
|
|
H 1 2 3 0.985292469484 102.74478767 173.32119564
|
|
H 3 2 1 1.098482427402 117.86696350 357.21761234
|
|
H 4 3 2 1.103500433584 120.17189117 179.93004438
|
|
H 6 5 4 1.148130957663 111.50094506 358.42929492
|
|
H 8 5 4 1.104922245265 118.46622482 180.73666842
|
|
H 10 9 8 0.975740159093 105.75820196 332.30779413
|
|
|
|
---------------------------
|
|
INTERNAL COORDINATES (A.U.)
|
|
---------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 2.550222765712 0.00000000 0.00000000
|
|
C 2 1 0 2.668660233092 119.82560020 0.00000000
|
|
C 3 2 1 2.650899313591 118.98489455 177.17180161
|
|
C 4 3 2 2.659054262564 121.13519735 0.47938663
|
|
C 5 4 3 2.790654483056 120.93286111 180.04565975
|
|
O 6 5 4 2.293873349160 127.35606560 182.32450934
|
|
C 5 4 3 2.685410431909 119.36565034 359.86426570
|
|
C 8 5 4 2.621981479040 120.76572171 0.53146483
|
|
O 9 8 5 2.599298335287 126.83728619 180.02147151
|
|
H 1 2 3 1.861932929140 102.74478767 173.32119564
|
|
H 3 2 1 2.075830950714 117.86696350 357.21761234
|
|
H 4 3 2 2.085313608137 120.17189117 179.93004438
|
|
H 6 5 4 2.169653075859 111.50094506 358.42929492
|
|
H 8 5 4 2.088000442828 118.46622482 180.73666842
|
|
H 10 9 8 1.843881678554 105.75820196 332.30779413
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
___
|
|
/ \ - P O W E R E D B Y -
|
|
/ \
|
|
| | | _ _ __ _____ __ __
|
|
| | | | | | | / \ | _ \ | | / |
|
|
\ \/ | | | | / \ | | | | | | / /
|
|
/ \ \ | |__| | / /\ \ | |_| | | |/ /
|
|
| | | | __ | / /__\ \ | / | \
|
|
| | | | | | | | __ | | \ | |\ \
|
|
\ / | | | | | | | | | |\ \ | | \ \
|
|
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
|
|
|
|
- O R C A' S B I G F R I E N D -
|
|
&
|
|
- I N T E G R A L F E E D E R -
|
|
|
|
v1 FN, 2020, v2 2021, v3 2022-2024
|
|
------------------------------------------------------------------------------
|
|
|
|
|
|
----------------------
|
|
SHARK INTEGRAL PACKAGE
|
|
----------------------
|
|
|
|
Number of atoms ... 16
|
|
Number of basis functions ... 170
|
|
Number of shells ... 78
|
|
Maximum angular momentum ... 2
|
|
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 ... 556
|
|
# of shells in Aux-J ... 180
|
|
Maximum angular momentum in Aux-J ... 4
|
|
Auxiliary J/K fitting basis ... NOT available
|
|
Auxiliary Correlation fitting basis ... NOT available
|
|
Auxiliary 'external' fitting basis ... NOT available
|
|
|
|
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 78
|
|
=> 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 ... 3081
|
|
Shell pairs after pre-screening ... 2787
|
|
Total number of primitive shell pairs ... 11473
|
|
Primitive shell pairs kept ... 7472
|
|
la=0 lb=0: 814 shell pairs
|
|
la=1 lb=0: 997 shell pairs
|
|
la=1 lb=1: 325 shell pairs
|
|
la=2 lb=0: 368 shell pairs
|
|
la=2 lb=1: 234 shell pairs
|
|
la=2 lb=2: 49 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 170 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 7.19
|
|
MB left = 4088.81
|
|
MB needed = 0.44
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 486.727537799471 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 2.346e-04
|
|
Time for diagonalization ... 0.002 sec
|
|
Threshold for overlap eigenvalues ... 1.000e-07
|
|
Number of eigenvalues below threshold ... 0
|
|
Time for construction of square roots ... 0.001 sec
|
|
Total time needed ... 0.003 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
|
|
|
|
Total number of grid points ... 79631
|
|
Total number of batches ... 1253
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 4977
|
|
Grids setup in 0.3 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 0.3 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 21.6 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
Occupation numbers will be reassigned to an Aufbau configuration
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
Finished Guess after 0.4 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 9.9 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
----------------------------------------D-I-I-S--------------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
|
|
-------------------------------------------------------------------------------------------
|
|
*** Starting incremental Fock matrix formation ***
|
|
1 -495.0811461806823672 0.00e+00 2.15e-03 3.04e-02 6.06e-02 0.700 0.1
|
|
2 -495.0853826747579660 -4.24e-03 1.92e-03 2.70e-02 4.41e-02 0.700 0.1
|
|
***Turning on AO-DIIS***
|
|
3 -495.0885365469982844 -3.15e-03 1.45e-03 1.97e-02 3.16e-02 0.700 0.1
|
|
4 -495.0907314518183284 -2.19e-03 3.51e-03 4.68e-02 2.23e-02 0.000 0.1
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
5 -495.0958482819924029 -5.12e-03 1.51e-04 1.10e-03 9.02e-04 0.1
|
|
*** Restarting incremental Fock matrix formation ***
|
|
6 -495.0958505888690979 -2.31e-06 2.05e-04 1.77e-03 1.76e-04 0.1
|
|
7 -495.0958449170364020 5.67e-06 1.43e-04 1.17e-03 4.85e-04 0.1
|
|
8 -495.0958527035825227 -7.79e-06 7.64e-05 9.04e-04 9.00e-05 0.1
|
|
9 -495.0958516996961407 1.00e-06 5.58e-05 6.66e-04 2.43e-04 0.1
|
|
10 -495.0958528640585428 -1.16e-06 1.47e-05 1.57e-04 1.99e-05 0.1
|
|
11 -495.0958528308065070 3.33e-08 9.49e-06 1.18e-04 3.98e-05 0.1
|
|
12 -495.0958528758000057 -4.50e-08 3.89e-06 2.41e-05 5.75e-06 0.1
|
|
13 -495.0958528741915643 1.61e-09 2.62e-06 1.94e-05 1.32e-05 0.1
|
|
**** Energy Check signals convergence ****
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 13 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -495.09585287412835 Eh -13472.24307 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 486.72753779947129 Eh 13244.52964 eV
|
|
Electronic Energy : -981.82339067359965 Eh -26716.77271 eV
|
|
One Electron Energy: -1639.44854331957367 Eh -44611.66288 eV
|
|
Two Electron Energy: 657.62515264597403 Eh 17894.89016 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -985.74066165877366 Eh -26823.36708 eV
|
|
Kinetic Energy : 490.64480878464536 Eh 13351.12401 eV
|
|
Virial Ratio : 2.00907182550348
|
|
|
|
DFT components:
|
|
N(Alpha) : 36.000025065032 electrons
|
|
N(Beta) : 36.000025065032 electrons
|
|
N(Total) : 72.000050130063 electrons
|
|
E(X) : -62.848157945226 Eh
|
|
E(C) : -2.432424544760 Eh
|
|
E(XC) : -65.280582489986 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... -1.6084e-09 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 1.9401e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 2.6211e-06 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 9.0176e-04 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 1.3240e-05 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 2.9831e-05 Tolerance : 1.0000e-05
|
|
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 1 sec
|
|
Finished LeanSCF after 1.3 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 10.0 MB
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
DFT DISPERSION CORRECTION
|
|
|
|
DFTD4 V3.4.0
|
|
-------------------------------------------------------------------------------
|
|
------------------------- ----------------
|
|
Dispersion correction -0.016848440
|
|
------------------------- ----------------
|
|
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -495.112701314592
|
|
------------------------- --------------------
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
ORCA SCF GRADIENT CALCULATION
|
|
------------------------------------------------------------------------------
|
|
|
|
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
|
|
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
|
|
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
|
|
XC gradient ... done ( 0.3 sec)
|
|
Dispersion correction ... done ( 0.0 sec)
|
|
|
|
-------------------
|
|
DISPERSION GRADIENT
|
|
-------------------
|
|
|
|
1 O : -0.000387937 -0.000083375 -0.000004733
|
|
2 C : -0.000271648 -0.000072701 -0.000000456
|
|
3 C : -0.000129439 -0.000358591 0.000036920
|
|
4 C : 0.000110417 -0.000340062 0.000038198
|
|
5 C : 0.000274565 -0.000038700 0.000005282
|
|
6 C : 0.000389368 0.000004910 0.000003482
|
|
7 O : 0.000325495 0.000121323 -0.000004919
|
|
8 C : 0.000075259 0.000245599 -0.000029688
|
|
9 C : -0.000221385 0.000208188 -0.000025446
|
|
10 O : -0.000205429 0.000335374 -0.000036148
|
|
11 H : -0.000076309 -0.000004334 -0.000002037
|
|
12 H : -0.000046853 -0.000113297 0.000012190
|
|
13 H : 0.000039991 -0.000121940 0.000013978
|
|
14 H : 0.000111190 -0.000001288 0.000002371
|
|
15 H : 0.000050739 0.000120283 -0.000015705
|
|
16 H : -0.000038024 0.000098611 0.000006711
|
|
|
|
Difference to translation invariance:
|
|
: -0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: -0.0000000000 -0.0000000000 0.0000000000
|
|
|
|
Norm of the Dispersion gradient ... 0.0011208049
|
|
RMS gradient ... 0.0001617743
|
|
MAX gradient ... 0.0003893678
|
|
|
|
------------------
|
|
CARTESIAN GRADIENT
|
|
------------------
|
|
|
|
1 O : -0.002117289 -0.010346261 -0.003922813
|
|
2 C : -0.006090263 0.007999110 0.003017526
|
|
3 C : -0.001693495 -0.010035133 0.001853726
|
|
4 C : 0.000548525 0.004343587 -0.001326150
|
|
5 C : 0.005188034 -0.008665227 0.003234253
|
|
6 C : 0.000811417 0.021486084 -0.009612118
|
|
7 O : -0.001505123 -0.010935175 0.003648368
|
|
8 C : -0.003221339 -0.004768680 -0.000752221
|
|
9 C : 0.004312403 0.017144057 0.000076149
|
|
10 O : -0.006974070 -0.001190576 -0.003999819
|
|
11 H : 0.006532175 0.002348607 0.001701673
|
|
12 H : -0.001119528 0.000897639 0.000231492
|
|
13 H : 0.000758676 -0.000312927 0.000263536
|
|
14 H : 0.001144017 -0.005491119 0.003226475
|
|
15 H : -0.000640465 0.001534587 -0.000515395
|
|
16 H : 0.004066325 -0.004008572 0.002875318
|
|
|
|
Difference to translation invariance:
|
|
: 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: 0.0000570293 -0.0001459142 0.0001203026
|
|
|
|
Norm of the Cartesian gradient ... 0.0414646916
|
|
RMS gradient ... 0.0059849127
|
|
MAX gradient ... 0.0214860836
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF gradient time .... 0.412 sec
|
|
|
|
Densities .... 0.000 sec ( 0.1%)
|
|
One electron gradient .... 0.013 sec ( 3.3%)
|
|
RI-J Coulomb gradient .... 0.106 sec ( 25.6%)
|
|
XC gradient .... 0.262 sec ( 63.5%)
|
|
|
|
Maximum memory used throughout the entire SCFGRAD-calculation: 29.6 MB
|
|
------------------------------------------------------------------------------
|
|
ORCA GEOMETRY RELAXATION STEP
|
|
------------------------------------------------------------------------------
|
|
|
|
Reading the OPT-File .... done
|
|
Getting information on internals .... done
|
|
Copying old internal coords+grads .... done
|
|
Making the new internal coordinates .... (2022 redundants) done
|
|
Validating the new internal coordinates .... (2022 redundants) done
|
|
Calculating the B-matrix .... done
|
|
Calculating the G,G- and P matrices .... done
|
|
Transforming gradient to internals .... done
|
|
Projecting the internal gradient .... done
|
|
Number of atoms .... 16
|
|
Number of internal coordinates .... 71
|
|
Current Energy .... -495.112701315 Eh
|
|
Current gradient norm .... 0.041464692 Eh/bohr
|
|
Maximum allowed component of the step .... 0.300
|
|
Current trust radius .... 0.467
|
|
Updating the Hessian (BFGS) .... done
|
|
Forming the augmented Hessian .... done
|
|
Diagonalizing the augmented Hessian .... done
|
|
Last element of RFO vector .... 0.921044001
|
|
Lowest eigenvalues of augmented Hessian:
|
|
-0.004224648 0.010008988 0.014059717 0.019411174 0.023013700
|
|
Length of the computed step .... 0.422844654
|
|
The final length of the internal step .... 0.422844654
|
|
Converting the step to Cartesian space:
|
|
Initial RMS(Int)= 0.0501824280
|
|
Transforming coordinates:
|
|
Iter 0: RMS(Cart)= 0.0605124147 RMS(Int)= 1.6458593805
|
|
Iter 5: RMS(Cart)= 0.0000018789 RMS(Int)= 0.0000017582
|
|
done
|
|
Storing new coordinates .... done
|
|
The predicted energy change is .... -0.002490003
|
|
Previously predicted energy change .... -0.002901013
|
|
Actually observed energy change .... -0.002882250
|
|
Ratio of predicted to observed change .... 0.993532294
|
|
New trust radius .... 0.700000000
|
|
|
|
.--------------------.
|
|
----------------------|Geometry convergence|-------------------------
|
|
Item value Tolerance Converged
|
|
---------------------------------------------------------------------
|
|
Energy change -0.0028822496 0.0000050000 NO
|
|
RMS gradient 0.0033852127 0.0001000000 NO
|
|
MAX gradient 0.0130597034 0.0003000000 NO
|
|
RMS step 0.0501824280 0.0020000000 NO
|
|
MAX step 0.1711778435 0.0040000000 NO
|
|
-------------------------------------------------------------------------
|
|
........................................................
|
|
Max(Bonds) 0.0091 Max(Angles) 1.94
|
|
Max(Dihed) 9.81 Max(Improp) 0.00
|
|
---------------------------------------------------------------------
|
|
|
|
The optimization has not yet converged - more geometry cycles are needed
|
|
|
|
|
|
---------------------------------------------------------------------------
|
|
Redundant Internal Coordinates
|
|
(Angstroem and degrees)
|
|
|
|
Definition Value dE/dq Step New-Value
|
|
----------------------------------------------------------------------------
|
|
1. B(C 1,O 0) 1.3495 -0.003558 0.0044 1.3539
|
|
2. B(C 2,C 1) 1.4122 0.005136 -0.0053 1.4069
|
|
3. B(C 3,C 2) 1.4028 0.003092 -0.0030 1.3998
|
|
4. B(C 4,C 3) 1.4071 -0.000326 -0.0002 1.4069
|
|
5. B(C 5,C 4) 1.4768 0.000947 -0.0023 1.4744
|
|
6. B(O 6,C 5) 1.2139 -0.010273 0.0070 1.2208
|
|
7. B(C 7,C 4) 1.4211 0.004495 -0.0034 1.4177
|
|
8. B(C 8,C 7) 1.3875 -0.000179 -0.0016 1.3859
|
|
9. B(C 8,C 1) 1.4350 0.006443 -0.0061 1.4289
|
|
10. B(O 9,C 8) 1.3755 -0.001849 0.0026 1.3781
|
|
11. B(H 10,O 0) 0.9853 0.000231 0.0025 0.9878
|
|
12. B(H 11,C 2) 1.0985 -0.000256 0.0003 1.0988
|
|
13. B(H 12,C 3) 1.1035 0.000724 -0.0011 1.1024
|
|
14. B(H 13,C 5) 1.1481 0.005767 -0.0091 1.1390
|
|
15. B(H 14,C 7) 1.1049 0.001138 -0.0016 1.1033
|
|
16. B(H 15,O 9) 0.9757 -0.000369 0.0014 0.9771
|
|
17. A(C 1,O 0,H 10) 102.74 -0.013060 1.71 104.45
|
|
18. A(O 0,C 1,C 2) 119.83 -0.005000 1.10 120.92
|
|
19. A(C 2,C 1,C 8) 120.53 0.002310 -0.32 120.21
|
|
20. A(O 0,C 1,C 8) 119.63 0.002669 -0.71 118.92
|
|
21. A(C 1,C 2,C 3) 118.98 -0.002452 0.19 119.18
|
|
22. A(C 3,C 2,H 11) 123.15 0.002668 -0.22 122.93
|
|
23. A(C 1,C 2,H 11) 117.87 -0.000216 0.03 117.90
|
|
24. A(C 2,C 3,C 4) 121.14 0.001750 -0.13 121.01
|
|
25. A(C 4,C 3,H 12) 118.69 -0.001308 0.05 118.74
|
|
26. A(C 2,C 3,H 12) 120.17 -0.000442 0.08 120.25
|
|
27. A(C 5,C 4,C 7) 119.70 0.000279 -0.07 119.63
|
|
28. A(C 3,C 4,C 7) 119.37 -0.001020 0.17 119.54
|
|
29. A(C 3,C 4,C 5) 120.93 0.000741 -0.11 120.83
|
|
30. A(O 6,C 5,H 13) 121.03 -0.002436 0.40 121.43
|
|
31. A(C 4,C 5,O 6) 127.36 0.008125 -1.17 126.19
|
|
32. A(C 4,C 5,H 13) 111.50 -0.005970 0.65 112.15
|
|
33. A(C 8,C 7,H 14) 120.77 -0.003032 0.61 121.38
|
|
34. A(C 4,C 7,H 14) 118.47 -0.000370 -0.04 118.43
|
|
35. A(C 4,C 7,C 8) 120.77 0.003402 -0.58 120.19
|
|
36. A(C 7,C 8,O 9) 126.84 0.004425 -0.01 126.83
|
|
37. A(C 1,C 8,O 9) 113.95 -0.000427 -0.66 113.29
|
|
38. A(C 1,C 8,C 7) 119.20 -0.003998 0.66 119.87
|
|
39. A(C 8,O 9,H 15) 105.76 -0.011174 1.94 107.69
|
|
40. D(C 2,C 1,O 0,H 10) 173.32 -0.000817 7.81 181.13
|
|
41. D(C 8,C 1,O 0,H 10) -8.29 -0.001658 9.45 1.17
|
|
42. D(H 11,C 2,C 1,C 8) 178.84 -0.000096 0.13 178.97
|
|
43. D(C 3,C 2,C 1,O 0) 177.17 -0.001191 2.36 179.53
|
|
44. D(H 11,C 2,C 1,O 0) -2.78 -0.000940 1.77 -1.01
|
|
45. D(C 3,C 2,C 1,C 8) -1.20 -0.000346 0.71 -0.49
|
|
46. D(C 4,C 3,C 2,C 1) 0.48 0.000085 -0.20 0.28
|
|
47. D(H 12,C 3,C 2,H 11) -0.12 -0.000190 0.44 0.32
|
|
48. D(C 4,C 3,C 2,H 11) -179.57 -0.000181 0.41 -179.16
|
|
49. D(H 12,C 3,C 2,C 1) 179.93 0.000077 -0.17 179.76
|
|
50. D(C 7,C 4,C 3,C 2) -0.14 0.000107 -0.25 -0.38
|
|
51. D(C 5,C 4,C 3,H 12) 0.59 0.000159 -0.24 0.35
|
|
52. D(C 7,C 4,C 3,H 12) -179.59 0.000111 -0.28 -179.87
|
|
53. D(C 5,C 4,C 3,C 2) -179.95 0.000155 -0.21 -180.16
|
|
54. D(H 13,C 5,C 4,C 7) 178.61 -0.002366 7.04 185.65
|
|
55. D(H 13,C 5,C 4,C 3) -1.57 -0.002417 7.00 5.43
|
|
56. D(O 6,C 5,C 4,C 7) 2.51 0.002607 -7.46 -4.95
|
|
57. D(O 6,C 5,C 4,C 3) -177.68 0.002557 -7.49 -185.17
|
|
58. D(H 14,C 7,C 4,C 5) 0.56 0.000036 0.11 0.67
|
|
59. D(H 14,C 7,C 4,C 3) -179.26 0.000083 0.15 -179.11
|
|
60. D(C 8,C 7,C 4,C 5) -179.65 -0.000082 0.12 -179.53
|
|
61. D(C 8,C 7,C 4,C 3) 0.53 -0.000035 0.16 0.69
|
|
62. D(O 9,C 8,C 7,H 14) -0.19 -0.000214 1.07 0.89
|
|
63. D(O 9,C 8,C 7,C 4) -179.98 -0.000100 1.06 -178.91
|
|
64. D(C 1,C 8,C 7,H 14) 178.55 -0.000262 0.37 178.92
|
|
65. D(C 1,C 8,C 7,C 4) -1.24 -0.000147 0.36 -0.88
|
|
66. D(O 9,C 8,C 1,C 2) -179.52 0.000379 -1.47 -180.98
|
|
67. D(O 9,C 8,C 1,O 0) 2.11 0.001346 -3.17 -1.07
|
|
68. D(C 7,C 8,C 1,C 2) 1.59 0.000352 -0.79 0.81
|
|
69. D(C 7,C 8,C 1,O 0) -176.79 0.001319 -2.49 -179.28
|
|
70. D(H 15,O 9,C 8,C 1) 153.52 -0.001733 9.81 163.32
|
|
71. D(H 15,O 9,C 8,C 7) -27.69 -0.001821 9.13 -18.56
|
|
----------------------------------------------------------------------------
|
|
|
|
Geometry step timings:
|
|
Preparation and reading OPT file: 0.000 s ( 0.892 %)
|
|
Internal coordinates : 0.000 s ( 0.982 %)
|
|
B/P matrices and projection : 0.003 s (58.211 %)
|
|
Hessian update/contruction : 0.000 s ( 3.324 %)
|
|
Making the step : 0.000 s ( 7.631 %)
|
|
Converting the step to Cartesian: 0.000 s ( 1.138 %)
|
|
Storing new data : 0.000 s ( 0.357 %)
|
|
Checking convergence : 0.000 s ( 0.424 %)
|
|
Final printing : 0.001 s (27.041 %)
|
|
Total time : 0.004 s
|
|
|
|
Time for energy+gradient : 4.340 s
|
|
Time for complete geometry iter : 4.986 s
|
|
|
|
*************************************************************
|
|
* GEOMETRY OPTIMIZATION CYCLE 7 *
|
|
*************************************************************
|
|
---------------------------------
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
|
---------------------------------
|
|
O -2.896918 -0.515502 -0.021826
|
|
C -1.546830 -0.416983 0.003607
|
|
C -0.740803 -1.563714 0.125083
|
|
C 0.651622 -1.420982 0.138438
|
|
C 1.251114 -0.152135 0.038590
|
|
C 2.718185 -0.006026 0.056743
|
|
O 3.337721 1.032358 -0.111700
|
|
C 0.433491 0.999301 -0.085640
|
|
C -0.946964 0.876262 -0.094148
|
|
O -1.866061 1.894303 -0.228618
|
|
H -3.210050 0.415042 -0.130585
|
|
H -1.242180 -2.537272 0.214879
|
|
H 1.299845 -2.307228 0.236813
|
|
H 3.246367 -1.015193 0.056967
|
|
H 0.923091 1.983730 -0.177696
|
|
H -1.411630 2.734039 -0.020905
|
|
|
|
----------------------------
|
|
CARTESIAN COORDINATES (A.U.)
|
|
----------------------------
|
|
NO LB ZA FRAG MASS X Y Z
|
|
0 O 8.0000 0 15.999 -5.474381 -0.974158 -0.041244
|
|
1 C 6.0000 0 12.011 -2.923085 -0.787983 0.006816
|
|
2 C 6.0000 0 12.011 -1.399915 -2.954991 0.236373
|
|
3 C 6.0000 0 12.011 1.231387 -2.685266 0.261610
|
|
4 C 6.0000 0 12.011 2.364263 -0.287494 0.072924
|
|
5 C 6.0000 0 12.011 5.136626 -0.011388 0.107228
|
|
6 O 8.0000 0 15.999 6.307378 1.950874 -0.211083
|
|
7 C 6.0000 0 12.011 0.819179 1.888405 -0.161837
|
|
8 C 6.0000 0 12.011 -1.789503 1.655895 -0.177914
|
|
9 O 8.0000 0 15.999 -3.526344 3.579715 -0.432025
|
|
10 H 1.0000 0 1.008 -6.066115 0.784316 -0.246771
|
|
11 H 1.0000 0 1.008 -2.347380 -4.794749 0.406062
|
|
12 H 1.0000 0 1.008 2.456351 -4.360028 0.447511
|
|
13 H 1.0000 0 1.008 6.134744 -1.918436 0.107653
|
|
14 H 1.0000 0 1.008 1.744389 3.748707 -0.335797
|
|
15 H 1.0000 0 1.008 -2.667595 5.166584 -0.039505
|
|
|
|
--------------------------------
|
|
INTERNAL COORDINATES (ANGSTROEM)
|
|
--------------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 1.353916511866 0.00000000 0.00000000
|
|
C 2 1 0 1.406921612986 120.90349015 0.00000000
|
|
C 3 2 1 1.399785556880 119.18312917 179.56818882
|
|
C 4 3 2 1.406887285593 121.00794227 0.28930656
|
|
C 5 4 3 1.474440867218 120.82916730 179.83286104
|
|
O 6 5 4 1.220835280807 125.98109739 174.82577719
|
|
C 5 4 3 1.417654855818 119.53673148 359.61347474
|
|
C 8 5 4 1.385953799633 120.19127132 0.68861336
|
|
O 9 8 5 1.378125390320 126.81915415 181.12266667
|
|
H 1 2 3 0.987822268115 104.45484943 181.12148434
|
|
H 3 2 1 1.098752687471 117.89334363 359.02298968
|
|
H 4 3 2 1.102407382544 120.25126242 179.75981313
|
|
H 6 5 4 1.139031538596 111.93777616 5.43579759
|
|
H 8 5 4 1.103305516489 118.42951000 180.89331648
|
|
H 10 9 8 0.977142197940 107.69420021 341.43171711
|
|
|
|
---------------------------
|
|
INTERNAL COORDINATES (A.U.)
|
|
---------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 2.558531415621 0.00000000 0.00000000
|
|
C 2 1 0 2.658696540439 120.90349015 0.00000000
|
|
C 3 2 1 2.645211348722 119.18312917 179.56818882
|
|
C 4 3 2 2.658631671067 121.00794227 0.28930656
|
|
C 5 4 3 2.786289439703 120.82916730 179.83286104
|
|
O 6 5 4 2.307044335354 125.98109739 174.82577719
|
|
C 5 4 3 2.678979429920 119.53673148 359.61347474
|
|
C 8 5 4 2.619073115573 120.19127132 0.68861336
|
|
O 9 8 5 2.604279565907 126.81915415 181.12266667
|
|
H 1 2 3 1.866713555726 104.45484943 181.12148434
|
|
H 3 2 1 2.076341668231 117.89334363 359.02298968
|
|
H 4 3 2 2.083248041021 120.25126242 179.75981313
|
|
H 6 5 4 2.152457665845 111.93777616 5.43579759
|
|
H 8 5 4 2.084945268208 118.42951000 180.89331648
|
|
H 10 9 8 1.846531148005 107.69420021 341.43171711
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
___
|
|
/ \ - P O W E R E D B Y -
|
|
/ \
|
|
| | | _ _ __ _____ __ __
|
|
| | | | | | | / \ | _ \ | | / |
|
|
\ \/ | | | | / \ | | | | | | / /
|
|
/ \ \ | |__| | / /\ \ | |_| | | |/ /
|
|
| | | | __ | / /__\ \ | / | \
|
|
| | | | | | | | __ | | \ | |\ \
|
|
\ / | | | | | | | | | |\ \ | | \ \
|
|
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
|
|
|
|
- O R C A' S B I G F R I E N D -
|
|
&
|
|
- I N T E G R A L F E E D E R -
|
|
|
|
v1 FN, 2020, v2 2021, v3 2022-2024
|
|
------------------------------------------------------------------------------
|
|
|
|
|
|
----------------------
|
|
SHARK INTEGRAL PACKAGE
|
|
----------------------
|
|
|
|
Number of atoms ... 16
|
|
Number of basis functions ... 170
|
|
Number of shells ... 78
|
|
Maximum angular momentum ... 2
|
|
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 ... 556
|
|
# of shells in Aux-J ... 180
|
|
Maximum angular momentum in Aux-J ... 4
|
|
Auxiliary J/K fitting basis ... NOT available
|
|
Auxiliary Correlation fitting basis ... NOT available
|
|
Auxiliary 'external' fitting basis ... NOT available
|
|
|
|
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 78
|
|
=> 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 ... 3081
|
|
Shell pairs after pre-screening ... 2785
|
|
Total number of primitive shell pairs ... 11473
|
|
Primitive shell pairs kept ... 7471
|
|
la=0 lb=0: 814 shell pairs
|
|
la=1 lb=0: 995 shell pairs
|
|
la=1 lb=1: 325 shell pairs
|
|
la=2 lb=0: 368 shell pairs
|
|
la=2 lb=1: 234 shell pairs
|
|
la=2 lb=2: 49 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 170 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 7.19
|
|
MB left = 4088.81
|
|
MB needed = 0.44
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 487.421535560191 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 2.299e-04
|
|
Time for diagonalization ... 0.002 sec
|
|
Threshold for overlap eigenvalues ... 1.000e-07
|
|
Number of eigenvalues below threshold ... 0
|
|
Time for construction of square roots ... 0.001 sec
|
|
Total time needed ... 0.003 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
|
|
|
|
Total number of grid points ... 79645
|
|
Total number of batches ... 1252
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 4978
|
|
Grids setup in 0.3 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 0.3 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 21.6 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
Occupation numbers will be reassigned to an Aufbau configuration
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
Finished Guess after 0.4 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 9.9 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
----------------------------------------D-I-I-S--------------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
|
|
-------------------------------------------------------------------------------------------
|
|
*** Starting incremental Fock matrix formation ***
|
|
1 -495.0844849788830402 0.00e+00 1.85e-03 1.96e-02 3.98e-02 0.700 0.1
|
|
2 -495.0878995417926376 -3.41e-03 1.67e-03 1.75e-02 2.89e-02 0.700 0.1
|
|
***Turning on AO-DIIS***
|
|
3 -495.0904982418424538 -2.60e-03 1.27e-03 1.28e-02 2.07e-02 0.700 0.1
|
|
4 -495.0923272091631020 -1.83e-03 3.12e-03 3.05e-02 1.47e-02 0.000 0.1
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
5 -495.0965967293123526 -4.27e-03 2.18e-04 1.98e-03 1.24e-03 0.1
|
|
*** Restarting incremental Fock matrix formation ***
|
|
6 -495.0965996165478487 -2.89e-06 5.10e-04 6.44e-03 5.08e-04 0.1
|
|
7 -495.0965573093945409 4.23e-05 3.86e-04 5.33e-03 1.86e-03 0.1
|
|
8 -495.0966073718951179 -5.01e-05 7.96e-05 4.79e-04 1.03e-04 0.1
|
|
9 -495.0966066587432692 7.13e-07 4.92e-05 3.70e-04 1.74e-04 0.1
|
|
10 -495.0966076414653685 -9.83e-07 2.90e-05 2.16e-04 3.55e-05 0.1
|
|
11 -495.0966075182388408 1.23e-07 1.79e-05 1.53e-04 8.81e-05 0.1
|
|
12 -495.0966076736312402 -1.55e-07 1.02e-05 6.50e-05 1.02e-05 0.1
|
|
13 -495.0966076656732753 7.96e-09 6.40e-06 3.69e-05 1.91e-05 0.1
|
|
**** Energy Check signals convergence ****
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 13 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -495.09660767777683 Eh -13472.26361 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 487.42153556019133 Eh 13263.41428 eV
|
|
Electronic Energy : -982.51814323796816 Eh -26735.67789 eV
|
|
One Electron Energy: -1640.88994937286316 Eh -44650.88553 eV
|
|
Two Electron Energy: 658.37180613489500 Eh 17915.20764 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -985.74469064255118 Eh -26823.47671 eV
|
|
Kinetic Energy : 490.64808296477435 Eh 13351.21310 eV
|
|
Virial Ratio : 2.00906663017233
|
|
|
|
DFT components:
|
|
N(Alpha) : 36.000007729017 electrons
|
|
N(Beta) : 36.000007729017 electrons
|
|
N(Total) : 72.000015458034 electrons
|
|
E(X) : -62.851857350342 Eh
|
|
E(C) : -2.432759842884 Eh
|
|
E(XC) : -65.284617193227 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... -7.9580e-09 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 3.6921e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 6.3966e-06 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 1.2393e-03 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 1.9090e-05 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 4.4324e-05 Tolerance : 1.0000e-05
|
|
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 1 sec
|
|
Finished LeanSCF after 1.4 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 10.0 MB
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
DFT DISPERSION CORRECTION
|
|
|
|
DFTD4 V3.4.0
|
|
-------------------------------------------------------------------------------
|
|
------------------------- ----------------
|
|
Dispersion correction -0.016876805
|
|
------------------------- ----------------
|
|
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -495.113484482380
|
|
------------------------- --------------------
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
ORCA SCF GRADIENT CALCULATION
|
|
------------------------------------------------------------------------------
|
|
|
|
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
|
|
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
|
|
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
|
|
XC gradient ... done ( 0.3 sec)
|
|
Dispersion correction ... done ( 0.0 sec)
|
|
|
|
-------------------
|
|
DISPERSION GRADIENT
|
|
-------------------
|
|
|
|
1 O : -0.000387794 -0.000079095 -0.000003278
|
|
2 C : -0.000271186 -0.000073077 -0.000000238
|
|
3 C : -0.000128458 -0.000359338 0.000031331
|
|
4 C : 0.000109411 -0.000340332 0.000036204
|
|
5 C : 0.000273572 -0.000037769 0.000010214
|
|
6 C : 0.000389945 0.000006046 0.000008383
|
|
7 O : 0.000323925 0.000123667 -0.000014804
|
|
8 C : 0.000078087 0.000245038 -0.000019145
|
|
9 C : -0.000222402 0.000203831 -0.000021520
|
|
10 O : -0.000211172 0.000330404 -0.000037260
|
|
11 H : -0.000076392 -0.000002706 -0.000001822
|
|
12 H : -0.000046480 -0.000114264 0.000009991
|
|
13 H : 0.000040222 -0.000122308 0.000012824
|
|
14 H : 0.000111843 -0.000001885 -0.000000756
|
|
15 H : 0.000052756 0.000120257 -0.000011607
|
|
16 H : -0.000035878 0.000101531 0.000001484
|
|
|
|
Difference to translation invariance:
|
|
: 0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: 0.0000000000 -0.0000000000 -0.0000000000
|
|
|
|
Norm of the Dispersion gradient ... 0.0011192628
|
|
RMS gradient ... 0.0001615517
|
|
MAX gradient ... 0.0003899453
|
|
|
|
------------------
|
|
CARTESIAN GRADIENT
|
|
------------------
|
|
|
|
1 O : -0.003576183 -0.006870905 0.001106438
|
|
2 C : 0.001772005 0.002943894 -0.000004437
|
|
3 C : 0.001413661 -0.004731665 0.000586650
|
|
4 C : -0.001199168 0.003097501 -0.001665802
|
|
5 C : 0.003553087 -0.005727758 -0.005025471
|
|
6 C : -0.000378101 0.010248847 0.019636200
|
|
7 O : 0.000356189 -0.003570715 -0.007008080
|
|
8 C : -0.002076015 -0.004196679 -0.000829091
|
|
9 C : 0.005884686 0.006828110 0.002372442
|
|
10 O : -0.008227418 -0.001235478 -0.003328451
|
|
11 H : 0.001904610 0.004800102 -0.001521265
|
|
12 H : -0.001082377 0.000895030 0.000454897
|
|
13 H : 0.000523093 0.000181541 -0.000031785
|
|
14 H : -0.001267910 -0.002989739 -0.006745283
|
|
15 H : -0.000729729 0.000641369 -0.000328462
|
|
16 H : 0.003129571 -0.000313455 0.002331501
|
|
|
|
Difference to translation invariance:
|
|
: 0.0000000000 -0.0000000000 0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: 0.0000180010 -0.0001085548 0.0001191711
|
|
|
|
Norm of the Cartesian gradient ... 0.0320731647
|
|
RMS gradient ... 0.0046293626
|
|
MAX gradient ... 0.0196361996
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF gradient time .... 0.426 sec
|
|
|
|
Densities .... 0.000 sec ( 0.1%)
|
|
One electron gradient .... 0.024 sec ( 5.5%)
|
|
RI-J Coulomb gradient .... 0.107 sec ( 25.2%)
|
|
XC gradient .... 0.263 sec ( 61.8%)
|
|
|
|
Maximum memory used throughout the entire SCFGRAD-calculation: 29.6 MB
|
|
------------------------------------------------------------------------------
|
|
ORCA GEOMETRY RELAXATION STEP
|
|
------------------------------------------------------------------------------
|
|
|
|
Reading the OPT-File .... done
|
|
Getting information on internals .... done
|
|
Copying old internal coords+grads .... done
|
|
Making the new internal coordinates .... (2022 redundants) done
|
|
Validating the new internal coordinates .... (2022 redundants) done
|
|
Calculating the B-matrix .... done
|
|
Calculating the G,G- and P matrices .... done
|
|
Transforming gradient to internals .... done
|
|
Projecting the internal gradient .... done
|
|
Number of atoms .... 16
|
|
Number of internal coordinates .... 71
|
|
Current Energy .... -495.113484482 Eh
|
|
Current gradient norm .... 0.032073165 Eh/bohr
|
|
Maximum allowed component of the step .... 0.300
|
|
Current trust radius .... 0.700
|
|
Updating the Hessian (BFGS) .... done
|
|
Forming the augmented Hessian .... done
|
|
Diagonalizing the augmented Hessian .... done
|
|
Last element of RFO vector .... 0.968585611
|
|
Lowest eigenvalues of augmented Hessian:
|
|
-0.004184997 0.010690881 0.014060214 0.022234717 0.023017009
|
|
Length of the computed step .... 0.256745860
|
|
The final length of the internal step .... 0.256745860
|
|
Converting the step to Cartesian space:
|
|
Initial RMS(Int)= 0.0304701277
|
|
Transforming coordinates:
|
|
Iter 0: RMS(Cart)= 0.0505054211 RMS(Int)= 1.8176041702
|
|
Iter 5: RMS(Cart)= 0.0000001322 RMS(Int)= 0.0000000916
|
|
done
|
|
Storing new coordinates .... done
|
|
The predicted energy change is .... -0.002230433
|
|
Previously predicted energy change .... -0.002490003
|
|
Actually observed energy change .... -0.000783168
|
|
Ratio of predicted to observed change .... 0.314524873
|
|
New trust radius .... 0.466666667
|
|
|
|
.--------------------.
|
|
----------------------|Geometry convergence|-------------------------
|
|
Item value Tolerance Converged
|
|
---------------------------------------------------------------------
|
|
Energy change -0.0007831678 0.0000050000 NO
|
|
RMS gradient 0.0024000984 0.0001000000 NO
|
|
MAX gradient 0.0071161144 0.0003000000 NO
|
|
RMS step 0.0304701277 0.0020000000 NO
|
|
MAX step 0.1030298184 0.0040000000 NO
|
|
-------------------------------------------------------------------------
|
|
........................................................
|
|
Max(Bonds) 0.0092 Max(Angles) 2.85
|
|
Max(Dihed) 5.90 Max(Improp) 0.00
|
|
---------------------------------------------------------------------
|
|
|
|
The optimization has not yet converged - more geometry cycles are needed
|
|
|
|
|
|
---------------------------------------------------------------------------
|
|
Redundant Internal Coordinates
|
|
(Angstroem and degrees)
|
|
|
|
Definition Value dE/dq Step New-Value
|
|
----------------------------------------------------------------------------
|
|
1. B(C 1,O 0) 1.3539 0.001825 0.0021 1.3560
|
|
2. B(C 2,C 1) 1.4069 0.001880 -0.0047 1.4022
|
|
3. B(C 3,C 2) 1.3998 0.000133 -0.0022 1.3976
|
|
4. B(C 4,C 3) 1.4069 -0.001162 0.0012 1.4081
|
|
5. B(C 5,C 4) 1.4744 -0.000846 0.0002 1.4747
|
|
6. B(O 6,C 5) 1.2208 -0.001891 0.0057 1.2266
|
|
7. B(C 7,C 4) 1.4177 0.001360 -0.0041 1.4136
|
|
8. B(C 8,C 7) 1.3860 -0.001546 0.0017 1.3877
|
|
9. B(C 8,C 1) 1.4289 0.000911 -0.0052 1.4238
|
|
10. B(O 9,C 8) 1.3781 0.002352 -0.0008 1.3774
|
|
11. B(H 10,O 0) 0.9878 0.004087 -0.0040 0.9838
|
|
12. B(H 11,C 2) 1.0988 -0.000262 0.0006 1.0994
|
|
13. B(H 12,C 3) 1.1024 0.000159 -0.0011 1.1013
|
|
14. B(H 13,C 5) 1.1390 0.002061 -0.0092 1.1298
|
|
15. B(H 14,C 7) 1.1033 0.000276 -0.0017 1.1016
|
|
16. B(H 15,O 9) 0.9771 0.001683 -0.0006 0.9765
|
|
17. A(C 1,O 0,H 10) 104.45 -0.006247 2.85 107.30
|
|
18. A(O 0,C 1,C 2) 120.90 -0.000059 0.57 121.47
|
|
19. A(C 2,C 1,C 8) 120.20 0.001496 -0.48 119.72
|
|
20. A(O 0,C 1,C 8) 118.89 -0.001437 -0.08 118.82
|
|
21. A(C 1,C 2,C 3) 119.18 -0.001595 0.47 119.65
|
|
22. A(C 3,C 2,H 11) 122.92 0.002193 -0.63 122.29
|
|
23. A(C 1,C 2,H 11) 117.89 -0.000598 0.16 118.05
|
|
24. A(C 2,C 3,C 4) 121.01 0.001047 -0.32 120.69
|
|
25. A(C 4,C 3,H 12) 118.74 -0.001076 0.30 119.04
|
|
26. A(C 2,C 3,H 12) 120.25 0.000026 0.02 120.27
|
|
27. A(C 5,C 4,C 7) 119.63 0.000319 -0.09 119.55
|
|
28. A(C 3,C 4,C 7) 119.54 -0.000787 0.24 119.78
|
|
29. A(C 3,C 4,C 5) 120.83 0.000469 -0.16 120.67
|
|
30. A(O 6,C 5,H 13) 121.22 0.000144 -0.09 121.13
|
|
31. A(C 4,C 5,O 6) 125.98 0.003064 -1.54 124.44
|
|
32. A(C 4,C 5,H 13) 111.94 -0.005455 1.26 113.20
|
|
33. A(C 8,C 7,H 14) 121.38 -0.001871 0.56 121.94
|
|
34. A(C 4,C 7,H 14) 118.43 0.000116 -0.02 118.41
|
|
35. A(C 4,C 7,C 8) 120.19 0.001755 -0.54 119.65
|
|
36. A(C 7,C 8,O 9) 126.82 0.004457 -1.12 125.70
|
|
37. A(C 1,C 8,O 9) 113.28 -0.002542 0.47 113.75
|
|
38. A(C 1,C 8,C 7) 119.87 -0.001921 0.64 120.51
|
|
39. A(C 8,O 9,H 15) 107.69 -0.005928 2.37 110.06
|
|
40. D(C 2,C 1,O 0,H 10) -178.88 0.000998 -1.61 -180.49
|
|
41. D(C 8,C 1,O 0,H 10) 1.17 0.000890 -1.09 0.09
|
|
42. D(H 11,C 2,C 1,C 8) 178.97 -0.000314 0.73 179.70
|
|
43. D(C 3,C 2,C 1,O 0) 179.57 -0.000456 1.57 181.14
|
|
44. D(H 11,C 2,C 1,O 0) -0.98 -0.000423 1.27 0.30
|
|
45. D(C 3,C 2,C 1,C 8) -0.48 -0.000348 1.02 0.54
|
|
46. D(C 4,C 3,C 2,C 1) 0.29 0.000313 -0.49 -0.20
|
|
47. D(H 12,C 3,C 2,H 11) 0.33 -0.000010 0.19 0.53
|
|
48. D(C 4,C 3,C 2,H 11) -179.14 0.000295 -0.17 -179.31
|
|
49. D(H 12,C 3,C 2,C 1) 179.76 0.000008 -0.12 179.64
|
|
50. D(C 7,C 4,C 3,C 2) -0.39 -0.000258 -0.03 -0.42
|
|
51. D(C 5,C 4,C 3,H 12) 0.35 -0.000094 -0.17 0.19
|
|
52. D(C 7,C 4,C 3,H 12) -179.86 0.000038 -0.40 -180.26
|
|
53. D(C 5,C 4,C 3,C 2) 179.83 -0.000390 0.19 180.03
|
|
54. D(H 13,C 5,C 4,C 7) -174.34 0.006650 -5.49 -179.83
|
|
55. D(H 13,C 5,C 4,C 3) 5.44 0.006780 -5.71 -0.27
|
|
56. D(O 6,C 5,C 4,C 7) -4.95 -0.007116 5.90 0.95
|
|
57. D(O 6,C 5,C 4,C 3) 174.83 -0.006987 5.68 180.50
|
|
58. D(H 14,C 7,C 4,C 5) 0.68 0.000273 -0.17 0.50
|
|
59. D(H 14,C 7,C 4,C 3) -179.11 0.000142 0.05 -179.06
|
|
60. D(C 8,C 7,C 4,C 5) -179.53 0.000381 -0.23 -179.76
|
|
61. D(C 8,C 7,C 4,C 3) 0.69 0.000251 -0.01 0.68
|
|
62. D(O 9,C 8,C 7,H 14) 0.91 0.000107 0.84 1.75
|
|
63. D(O 9,C 8,C 7,C 4) -178.88 -0.000009 0.90 -177.98
|
|
64. D(C 1,C 8,C 7,H 14) 178.90 -0.000155 0.48 179.39
|
|
65. D(C 1,C 8,C 7,C 4) -0.89 -0.000271 0.55 -0.34
|
|
66. D(O 9,C 8,C 1,C 2) 179.04 0.000231 -1.36 177.68
|
|
67. D(O 9,C 8,C 1,O 0) -1.01 0.000338 -1.92 -2.93
|
|
68. D(C 7,C 8,C 1,C 2) 0.79 0.000324 -1.05 -0.26
|
|
69. D(C 7,C 8,C 1,O 0) -179.26 0.000431 -1.61 -180.87
|
|
70. D(H 15,O 9,C 8,C 1) 163.33 -0.001181 4.69 168.02
|
|
71. D(H 15,O 9,C 8,C 7) -18.57 -0.001428 4.36 -14.21
|
|
----------------------------------------------------------------------------
|
|
|
|
Geometry step timings:
|
|
Preparation and reading OPT file: 0.000 s ( 0.865 %)
|
|
Internal coordinates : 0.000 s ( 0.998 %)
|
|
B/P matrices and projection : 0.001 s (29.570 %)
|
|
Hessian update/contruction : 0.000 s ( 8.807 %)
|
|
Making the step : 0.000 s ( 9.051 %)
|
|
Converting the step to Cartesian: 0.000 s ( 0.865 %)
|
|
Storing new data : 0.000 s ( 0.333 %)
|
|
Checking convergence : 0.000 s ( 0.399 %)
|
|
Final printing : 0.002 s (49.046 %)
|
|
Total time : 0.005 s
|
|
|
|
Time for energy+gradient : 4.299 s
|
|
Time for complete geometry iter : 4.934 s
|
|
|
|
*************************************************************
|
|
* GEOMETRY OPTIMIZATION CYCLE 8 *
|
|
*************************************************************
|
|
---------------------------------
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
|
---------------------------------
|
|
O -2.900930 -0.506028 0.022746
|
|
C -1.547706 -0.419972 0.009558
|
|
C -0.740596 -1.562476 0.106526
|
|
C 0.650463 -1.427774 0.113092
|
|
C 1.249814 -0.157059 0.019284
|
|
C 2.717657 -0.015329 0.025655
|
|
O 3.319092 1.051425 -0.043598
|
|
C 0.438697 0.995323 -0.091598
|
|
C -0.942815 0.864866 -0.092726
|
|
O -1.847199 1.894235 -0.232782
|
|
H -3.253070 0.409905 -0.047977
|
|
H -1.236428 -2.540166 0.189444
|
|
H 1.294081 -2.317737 0.194723
|
|
H 3.266735 -0.998720 0.114765
|
|
H 0.931515 1.976579 -0.179403
|
|
H -1.399312 2.752929 -0.107709
|
|
|
|
----------------------------
|
|
CARTESIAN COORDINATES (A.U.)
|
|
----------------------------
|
|
NO LB ZA FRAG MASS X Y Z
|
|
0 O 8.0000 0 15.999 -5.481963 -0.956255 0.042985
|
|
1 C 6.0000 0 12.011 -2.924741 -0.793631 0.018062
|
|
2 C 6.0000 0 12.011 -1.399524 -2.952652 0.201305
|
|
3 C 6.0000 0 12.011 1.229197 -2.698102 0.213713
|
|
4 C 6.0000 0 12.011 2.361806 -0.296798 0.036442
|
|
5 C 6.0000 0 12.011 5.135628 -0.028968 0.048482
|
|
6 O 8.0000 0 15.999 6.272175 1.986906 -0.082388
|
|
7 C 6.0000 0 12.011 0.829018 1.880887 -0.173096
|
|
8 C 6.0000 0 12.011 -1.781662 1.634359 -0.175228
|
|
9 O 8.0000 0 15.999 -3.490700 3.579586 -0.439894
|
|
10 H 1.0000 0 1.008 -6.147412 0.774608 -0.090663
|
|
11 H 1.0000 0 1.008 -2.336510 -4.800218 0.357997
|
|
12 H 1.0000 0 1.008 2.445458 -4.379888 0.367973
|
|
13 H 1.0000 0 1.008 6.173235 -1.887307 0.216875
|
|
14 H 1.0000 0 1.008 1.760309 3.735194 -0.339023
|
|
15 H 1.0000 0 1.008 -2.644316 5.202282 -0.203541
|
|
|
|
--------------------------------
|
|
INTERNAL COORDINATES (ANGSTROEM)
|
|
--------------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 1.356021201376 0.00000000 0.00000000
|
|
C 2 1 0 1.402193178544 121.46890466 0.00000000
|
|
C 3 2 1 1.397581687966 119.65074985 181.13649986
|
|
C 4 3 2 1.408097546751 120.68548755 359.80715940
|
|
C 5 4 3 1.474683662115 120.67149779 180.02653955
|
|
O 6 5 4 1.226574410501 124.84821832 180.47187896
|
|
C 5 4 3 1.413572654629 119.78029536 359.58278393
|
|
C 8 5 4 1.387658508139 119.64911653 0.68127462
|
|
O 9 8 5 1.377362621867 125.69851118 182.00732643
|
|
H 1 2 3 0.983838801903 107.30181169 179.49916281
|
|
H 3 2 1 1.099364048795 118.04903822 0.29409680
|
|
H 4 3 2 1.101336240059 120.27387754 179.64467896
|
|
H 6 5 4 1.129816230420 113.60458610 359.76048354
|
|
H 8 5 4 1.101564433845 118.40715173 180.93907071
|
|
H 10 9 8 0.976524944161 110.05926508 345.80324600
|
|
|
|
---------------------------
|
|
INTERNAL COORDINATES (A.U.)
|
|
---------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 2.562508702391 0.00000000 0.00000000
|
|
C 2 1 0 2.649761094301 121.46890466 0.00000000
|
|
C 3 2 1 2.641046640039 119.65074985 181.13649986
|
|
C 4 3 2 2.660918733206 120.68548755 359.80715940
|
|
C 5 4 3 2.786748255566 120.67149779 180.02653955
|
|
O 6 5 4 2.317889718723 124.84821832 180.47187896
|
|
C 5 4 3 2.671265187649 119.78029536 359.58278393
|
|
C 8 5 4 2.622294547788 119.64911653 0.68127462
|
|
O 9 8 5 2.602838142429 125.69851118 182.00732643
|
|
H 1 2 3 1.859185895522 107.30181169 179.49916281
|
|
H 3 2 1 2.077496973701 118.04903822 0.29409680
|
|
H 4 3 2 2.081223875075 120.27387754 179.64467896
|
|
H 6 5 4 2.135043257153 113.60458610 359.76048354
|
|
H 8 5 4 2.081655098836 118.40715173 180.93907071
|
|
H 10 9 8 1.845364707408 110.05926508 345.80324600
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
___
|
|
/ \ - P O W E R E D B Y -
|
|
/ \
|
|
| | | _ _ __ _____ __ __
|
|
| | | | | | | / \ | _ \ | | / |
|
|
\ \/ | | | | / \ | | | | | | / /
|
|
/ \ \ | |__| | / /\ \ | |_| | | |/ /
|
|
| | | | __ | / /__\ \ | / | \
|
|
| | | | | | | | __ | | \ | |\ \
|
|
\ / | | | | | | | | | |\ \ | | \ \
|
|
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
|
|
|
|
- O R C A' S B I G F R I E N D -
|
|
&
|
|
- I N T E G R A L F E E D E R -
|
|
|
|
v1 FN, 2020, v2 2021, v3 2022-2024
|
|
------------------------------------------------------------------------------
|
|
|
|
|
|
----------------------
|
|
SHARK INTEGRAL PACKAGE
|
|
----------------------
|
|
|
|
Number of atoms ... 16
|
|
Number of basis functions ... 170
|
|
Number of shells ... 78
|
|
Maximum angular momentum ... 2
|
|
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 ... 556
|
|
# of shells in Aux-J ... 180
|
|
Maximum angular momentum in Aux-J ... 4
|
|
Auxiliary J/K fitting basis ... NOT available
|
|
Auxiliary Correlation fitting basis ... NOT available
|
|
Auxiliary 'external' fitting basis ... NOT available
|
|
|
|
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 78
|
|
=> 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 ... 3081
|
|
Shell pairs after pre-screening ... 2784
|
|
Total number of primitive shell pairs ... 11473
|
|
Primitive shell pairs kept ... 7466
|
|
la=0 lb=0: 813 shell pairs
|
|
la=1 lb=0: 995 shell pairs
|
|
la=1 lb=1: 325 shell pairs
|
|
la=2 lb=0: 368 shell pairs
|
|
la=2 lb=1: 234 shell pairs
|
|
la=2 lb=2: 49 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 170 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 7.18
|
|
MB left = 4088.82
|
|
MB needed = 0.44
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 487.698395639311 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 2.266e-04
|
|
Time for diagonalization ... 0.002 sec
|
|
Threshold for overlap eigenvalues ... 1.000e-07
|
|
Number of eigenvalues below threshold ... 0
|
|
Time for construction of square roots ... 0.001 sec
|
|
Total time needed ... 0.003 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
|
|
|
|
Total number of grid points ... 79624
|
|
Total number of batches ... 1254
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 4976
|
|
Grids setup in 0.2 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 0.3 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 21.5 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
Occupation numbers will be reassigned to an Aufbau configuration
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
Finished Guess after 0.4 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 9.8 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
----------------------------------------D-I-I-S--------------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
|
|
-------------------------------------------------------------------------------------------
|
|
*** Starting incremental Fock matrix formation ***
|
|
1 -495.0910528620544255 0.00e+00 1.34e-03 1.12e-02 3.78e-02 0.700 0.1
|
|
2 -495.0931293559899586 -2.08e-03 1.21e-03 9.98e-03 2.91e-02 0.700 0.1
|
|
***Turning on AO-DIIS***
|
|
3 -495.0947155899851850 -1.59e-03 9.14e-04 7.26e-03 2.10e-02 0.700 0.1
|
|
4 -495.0958323781853778 -1.12e-03 2.24e-03 1.73e-02 1.49e-02 0.000 0.1
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
5 -495.0984422274111694 -2.61e-03 1.65e-04 1.73e-03 1.10e-03 0.1
|
|
*** Restarting incremental Fock matrix formation ***
|
|
6 -495.0984427277592204 -5.00e-07 4.30e-04 5.59e-03 5.97e-04 0.1
|
|
7 -495.0984097134542026 3.30e-05 3.33e-04 4.64e-03 2.07e-03 0.1
|
|
8 -495.0984476201740563 -3.79e-05 5.50e-05 3.30e-04 7.28e-05 0.1
|
|
9 -495.0984472113358379 4.09e-07 3.54e-05 2.27e-04 1.48e-04 0.1
|
|
10 -495.0984477428927448 -5.32e-07 2.12e-05 1.73e-04 3.32e-05 0.1
|
|
11 -495.0984476702259371 7.27e-08 1.37e-05 1.07e-04 6.46e-05 0.1
|
|
12 -495.0984477624167539 -9.22e-08 6.62e-06 4.08e-05 7.50e-06 0.1
|
|
13 -495.0984477578500673 4.57e-09 4.39e-06 2.81e-05 1.91e-05 0.1
|
|
**** Energy Check signals convergence ****
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 13 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -495.09844776376315 Eh -13472.31368 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 487.69839563931077 Eh 13270.94803 eV
|
|
Electronic Energy : -982.79684340307392 Eh -26743.26171 eV
|
|
One Electron Energy: -1641.51945470945725 Eh -44668.01524 eV
|
|
Two Electron Energy: 658.72261130638333 Eh 17924.75353 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -985.75015307630599 Eh -26823.62535 eV
|
|
Kinetic Energy : 490.65170531254284 Eh 13351.31167 eV
|
|
Virial Ratio : 2.00906293079811
|
|
|
|
DFT components:
|
|
N(Alpha) : 36.000010605138 electrons
|
|
N(Beta) : 36.000010605138 electrons
|
|
N(Total) : 72.000021210276 electrons
|
|
E(X) : -62.857481050729 Eh
|
|
E(C) : -2.432757105797 Eh
|
|
E(XC) : -65.290238156526 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... -4.5667e-09 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 2.8134e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 4.3915e-06 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 1.1006e-03 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 1.9103e-05 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 4.0105e-05 Tolerance : 1.0000e-05
|
|
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 1 sec
|
|
Finished LeanSCF after 1.4 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 10.1 MB
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
DFT DISPERSION CORRECTION
|
|
|
|
DFTD4 V3.4.0
|
|
-------------------------------------------------------------------------------
|
|
------------------------- ----------------
|
|
Dispersion correction -0.016884145
|
|
------------------------- ----------------
|
|
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -495.115331908488
|
|
------------------------- --------------------
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
ORCA SCF GRADIENT CALCULATION
|
|
------------------------------------------------------------------------------
|
|
|
|
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
|
|
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
|
|
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
|
|
XC gradient ... done ( 0.3 sec)
|
|
Dispersion correction ... done ( 0.0 sec)
|
|
|
|
-------------------
|
|
DISPERSION GRADIENT
|
|
-------------------
|
|
|
|
1 O : -0.000389241 -0.000079319 0.000006497
|
|
2 C : -0.000271313 -0.000073362 0.000002857
|
|
3 C : -0.000128143 -0.000358158 0.000027753
|
|
4 C : 0.000107586 -0.000341665 0.000028493
|
|
5 C : 0.000272254 -0.000038486 0.000006368
|
|
6 C : 0.000390853 0.000005826 0.000004779
|
|
7 O : 0.000322126 0.000127186 -0.000004787
|
|
8 C : 0.000079500 0.000243409 -0.000021835
|
|
9 C : -0.000221874 0.000200410 -0.000020477
|
|
10 O : -0.000210336 0.000331910 -0.000038021
|
|
11 H : -0.000076820 -0.000001155 0.000000180
|
|
12 H : -0.000046149 -0.000114594 0.000008965
|
|
13 H : 0.000040121 -0.000122885 0.000010387
|
|
14 H : 0.000112038 -0.000001862 0.000001810
|
|
15 H : 0.000054011 0.000119566 -0.000010874
|
|
16 H : -0.000034613 0.000103178 -0.000002093
|
|
|
|
Difference to translation invariance:
|
|
: 0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: -0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Norm of the Dispersion gradient ... 0.0011186481
|
|
RMS gradient ... 0.0001614629
|
|
MAX gradient ... 0.0003908534
|
|
|
|
------------------
|
|
CARTESIAN GRADIENT
|
|
------------------
|
|
|
|
1 O : -0.003219693 0.001342916 0.000741976
|
|
2 C : 0.007095749 -0.003220110 -0.000743796
|
|
3 C : 0.002798722 0.001495545 -0.000908735
|
|
4 C : -0.001917613 0.000567043 0.000033454
|
|
5 C : -0.000649628 0.000218156 0.000471050
|
|
6 C : -0.000963197 -0.005730086 -0.001045464
|
|
7 O : 0.002140824 0.005028810 0.000208675
|
|
8 C : 0.000288537 -0.001293691 -0.000502191
|
|
9 C : 0.002513234 -0.004467192 0.003525263
|
|
10 O : -0.002468293 0.000851628 -0.003208594
|
|
11 H : -0.002923778 0.001697277 -0.000174855
|
|
12 H : -0.000594938 0.000418732 0.000141706
|
|
13 H : 0.000177828 0.000460890 0.000013238
|
|
14 H : -0.001695137 0.000780986 0.000349615
|
|
15 H : -0.000570962 -0.000292687 -0.000101554
|
|
16 H : -0.000011654 0.002141781 0.001200212
|
|
|
|
Difference to translation invariance:
|
|
: -0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: 0.0000733720 -0.0001202414 0.0000954693
|
|
|
|
Norm of the Cartesian gradient ... 0.0153127310
|
|
RMS gradient ... 0.0022102023
|
|
MAX gradient ... 0.0070957494
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF gradient time .... 0.423 sec
|
|
|
|
Densities .... 0.000 sec ( 0.1%)
|
|
One electron gradient .... 0.022 sec ( 5.1%)
|
|
RI-J Coulomb gradient .... 0.106 sec ( 25.1%)
|
|
XC gradient .... 0.263 sec ( 62.3%)
|
|
|
|
Maximum memory used throughout the entire SCFGRAD-calculation: 29.6 MB
|
|
------------------------------------------------------------------------------
|
|
ORCA GEOMETRY RELAXATION STEP
|
|
------------------------------------------------------------------------------
|
|
|
|
Reading the OPT-File .... done
|
|
Getting information on internals .... done
|
|
Copying old internal coords+grads .... done
|
|
Making the new internal coordinates .... (2022 redundants) done
|
|
Validating the new internal coordinates .... (2022 redundants) done
|
|
Calculating the B-matrix .... done
|
|
Calculating the G,G- and P matrices .... done
|
|
Transforming gradient to internals .... done
|
|
Projecting the internal gradient .... done
|
|
Number of atoms .... 16
|
|
Number of internal coordinates .... 71
|
|
Current Energy .... -495.115331908 Eh
|
|
Current gradient norm .... 0.015312731 Eh/bohr
|
|
Maximum allowed component of the step .... 0.300
|
|
Current trust radius .... 0.467
|
|
Updating the Hessian (BFGS) .... done
|
|
Forming the augmented Hessian .... done
|
|
Diagonalizing the augmented Hessian .... done
|
|
Last element of RFO vector .... 0.996383496
|
|
Lowest eigenvalues of augmented Hessian:
|
|
-0.000458980 0.010529540 0.014060226 0.021734978 0.023020983
|
|
Length of the computed step .... 0.085278577
|
|
The final length of the internal step .... 0.085278577
|
|
Converting the step to Cartesian space:
|
|
Initial RMS(Int)= 0.0101207051
|
|
Transforming coordinates:
|
|
Iter 0: RMS(Cart)= 0.0100641474 RMS(Int)= 1.2899003364
|
|
done
|
|
Storing new coordinates .... done
|
|
The predicted energy change is .... -0.000231159
|
|
Previously predicted energy change .... -0.002230433
|
|
Actually observed energy change .... -0.001847426
|
|
Ratio of predicted to observed change .... 0.828281550
|
|
New trust radius .... 0.700000000
|
|
|
|
.--------------------.
|
|
----------------------|Geometry convergence|-------------------------
|
|
Item value Tolerance Converged
|
|
---------------------------------------------------------------------
|
|
Energy change -0.0018474261 0.0000050000 NO
|
|
RMS gradient 0.0014591997 0.0001000000 NO
|
|
MAX gradient 0.0059433082 0.0003000000 NO
|
|
RMS step 0.0101207051 0.0020000000 NO
|
|
MAX step 0.0535857765 0.0040000000 NO
|
|
-------------------------------------------------------------------------
|
|
........................................................
|
|
Max(Bonds) 0.0057 Max(Angles) 0.72
|
|
Max(Dihed) 3.07 Max(Improp) 0.00
|
|
---------------------------------------------------------------------
|
|
|
|
The optimization has not yet converged - more geometry cycles are needed
|
|
|
|
|
|
---------------------------------------------------------------------------
|
|
Redundant Internal Coordinates
|
|
(Angstroem and degrees)
|
|
|
|
Definition Value dE/dq Step New-Value
|
|
----------------------------------------------------------------------------
|
|
1. B(C 1,O 0) 1.3560 0.005943 -0.0057 1.3504
|
|
2. B(C 2,C 1) 1.4022 -0.001443 0.0013 1.4035
|
|
3. B(C 3,C 2) 1.3976 -0.001938 0.0016 1.3992
|
|
4. B(C 4,C 3) 1.4081 -0.001036 0.0008 1.4089
|
|
5. B(C 5,C 4) 1.4747 -0.000510 0.0006 1.4753
|
|
6. B(O 6,C 5) 1.2266 0.005410 -0.0035 1.2231
|
|
7. B(C 7,C 4) 1.4136 -0.001653 0.0015 1.4151
|
|
8. B(C 8,C 7) 1.3877 -0.001262 0.0009 1.3886
|
|
9. B(C 8,C 1) 1.4238 -0.002123 0.0020 1.4258
|
|
10. B(O 9,C 8) 1.3774 0.004069 -0.0037 1.3737
|
|
11. B(H 10,O 0) 0.9838 0.002641 -0.0032 0.9806
|
|
12. B(H 11,C 2) 1.0994 -0.000093 0.0001 1.0995
|
|
13. B(H 12,C 3) 1.1013 -0.000268 0.0004 1.1017
|
|
14. B(H 13,C 5) 1.1298 -0.001475 0.0023 1.1321
|
|
15. B(H 14,C 7) 1.1016 -0.000508 0.0007 1.1023
|
|
16. B(H 15,O 9) 0.9765 0.002033 -0.0025 0.9741
|
|
17. A(C 1,O 0,H 10) 107.30 0.003939 -0.72 106.58
|
|
18. A(O 0,C 1,C 2) 121.47 0.002452 -0.34 121.13
|
|
19. A(C 2,C 1,C 8) 119.72 -0.000196 0.05 119.76
|
|
20. A(O 0,C 1,C 8) 118.81 -0.002258 0.29 119.10
|
|
21. A(C 1,C 2,C 3) 119.65 0.000074 -0.03 119.62
|
|
22. A(C 3,C 2,H 11) 122.29 0.000702 -0.08 122.21
|
|
23. A(C 1,C 2,H 11) 118.05 -0.000779 0.11 118.16
|
|
24. A(C 2,C 3,C 4) 120.69 0.000145 -0.00 120.68
|
|
25. A(C 4,C 3,H 12) 119.04 -0.000501 0.06 119.10
|
|
26. A(C 2,C 3,H 12) 120.27 0.000356 -0.06 120.22
|
|
27. A(C 5,C 4,C 7) 119.55 0.000406 -0.05 119.50
|
|
28. A(C 3,C 4,C 7) 119.78 -0.000230 0.02 119.80
|
|
29. A(C 3,C 4,C 5) 120.67 -0.000177 0.03 120.70
|
|
30. A(O 6,C 5,H 13) 121.54 0.001238 -0.17 121.37
|
|
31. A(C 4,C 5,O 6) 124.85 -0.000107 0.10 124.94
|
|
32. A(C 4,C 5,H 13) 113.60 -0.001141 0.15 113.75
|
|
33. A(C 8,C 7,H 14) 121.94 -0.000307 0.03 121.98
|
|
34. A(C 4,C 7,H 14) 118.41 0.000492 -0.07 118.33
|
|
35. A(C 4,C 7,C 8) 119.65 -0.000185 0.04 119.69
|
|
36. A(C 7,C 8,O 9) 125.70 0.000354 0.00 125.70
|
|
37. A(C 1,C 8,O 9) 113.75 -0.000771 0.07 113.82
|
|
38. A(C 1,C 8,C 7) 120.51 0.000392 -0.07 120.44
|
|
39. A(C 8,O 9,H 15) 110.06 0.001550 -0.32 109.74
|
|
40. D(C 2,C 1,O 0,H 10) 179.50 -0.000099 0.52 180.02
|
|
41. D(C 8,C 1,O 0,H 10) 0.10 0.000189 0.26 0.36
|
|
42. D(H 11,C 2,C 1,C 8) 179.69 -0.000169 0.28 179.97
|
|
43. D(C 3,C 2,C 1,O 0) -178.86 0.000358 -0.32 -179.18
|
|
44. D(H 11,C 2,C 1,O 0) 0.29 0.000133 0.02 0.32
|
|
45. D(C 3,C 2,C 1,C 8) 0.53 0.000055 -0.06 0.47
|
|
46. D(C 4,C 3,C 2,C 1) -0.19 -0.000105 0.15 -0.04
|
|
47. D(H 12,C 3,C 2,H 11) 0.52 0.000151 -0.20 0.32
|
|
48. D(C 4,C 3,C 2,H 11) -179.31 0.000142 -0.20 -179.51
|
|
49. D(H 12,C 3,C 2,C 1) 179.64 -0.000096 0.15 179.79
|
|
50. D(C 7,C 4,C 3,C 2) -0.42 0.000033 -0.00 -0.42
|
|
51. D(C 5,C 4,C 3,H 12) 0.19 0.000124 -0.22 -0.04
|
|
52. D(C 7,C 4,C 3,H 12) 179.74 0.000022 0.00 179.74
|
|
53. D(C 5,C 4,C 3,C 2) -179.97 0.000134 -0.23 -180.20
|
|
54. D(H 13,C 5,C 4,C 7) -179.80 -0.000377 -0.12 -179.92
|
|
55. D(H 13,C 5,C 4,C 3) -0.24 -0.000481 0.10 -0.14
|
|
56. D(O 6,C 5,C 4,C 7) 0.91 0.000569 -0.36 0.56
|
|
57. D(O 6,C 5,C 4,C 3) -179.53 0.000465 -0.14 -179.66
|
|
58. D(H 14,C 7,C 4,C 5) 0.50 0.000159 -0.30 0.20
|
|
59. D(H 14,C 7,C 4,C 3) -179.06 0.000262 -0.52 -179.58
|
|
60. D(C 8,C 7,C 4,C 5) -179.76 -0.000014 -0.00 -179.76
|
|
61. D(C 8,C 7,C 4,C 3) 0.68 0.000089 -0.23 0.46
|
|
62. D(O 9,C 8,C 7,H 14) 1.74 0.000500 -1.06 0.68
|
|
63. D(O 9,C 8,C 7,C 4) -177.99 0.000678 -1.36 -179.36
|
|
64. D(C 1,C 8,C 7,H 14) 179.39 -0.000319 0.63 180.02
|
|
65. D(C 1,C 8,C 7,C 4) -0.34 -0.000141 0.32 -0.02
|
|
66. D(O 9,C 8,C 1,C 2) 177.65 -0.000636 1.54 179.19
|
|
67. D(O 9,C 8,C 1,O 0) -2.94 -0.000902 1.80 -1.14
|
|
68. D(C 7,C 8,C 1,C 2) -0.27 0.000069 -0.18 -0.44
|
|
69. D(C 7,C 8,C 1,O 0) 179.15 -0.000198 0.08 179.23
|
|
70. D(H 15,O 9,C 8,C 1) 168.01 -0.000571 1.40 169.42
|
|
71. D(H 15,O 9,C 8,C 7) -14.20 -0.001319 3.07 -11.13
|
|
----------------------------------------------------------------------------
|
|
|
|
Geometry step timings:
|
|
Preparation and reading OPT file: 0.000 s ( 0.325 %)
|
|
Internal coordinates : 0.000 s ( 0.303 %)
|
|
B/P matrices and projection : 0.000 s ( 8.541 %)
|
|
Hessian update/contruction : 0.000 s ( 3.317 %)
|
|
Making the step : 0.000 s ( 7.154 %)
|
|
Converting the step to Cartesian: 0.000 s ( 0.694 %)
|
|
Storing new data : 0.000 s ( 0.369 %)
|
|
Checking convergence : 0.000 s ( 0.390 %)
|
|
Final printing : 0.004 s (78.886 %)
|
|
Total time : 0.005 s
|
|
|
|
Time for energy+gradient : 4.416 s
|
|
Time for complete geometry iter : 5.021 s
|
|
|
|
*************************************************************
|
|
* GEOMETRY OPTIMIZATION CYCLE 9 *
|
|
*************************************************************
|
|
---------------------------------
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
|
---------------------------------
|
|
O -2.898625 -0.511976 0.019399
|
|
C -1.551544 -0.418561 0.009889
|
|
C -0.744174 -1.562159 0.110869
|
|
C 0.648529 -1.427448 0.114180
|
|
C 1.248107 -0.156195 0.016571
|
|
C 2.716410 -0.013259 0.024661
|
|
O 3.316781 1.049731 -0.049575
|
|
C 0.436295 0.997476 -0.094892
|
|
C -0.946229 0.867835 -0.097958
|
|
O -1.848052 1.897995 -0.209919
|
|
H -3.243112 0.402524 -0.062040
|
|
H -1.238563 -2.540728 0.193386
|
|
H 1.291568 -2.318279 0.196294
|
|
H 3.269409 -0.996857 0.116420
|
|
H 0.930737 1.979304 -0.176215
|
|
H -1.387540 2.750598 -0.111068
|
|
|
|
----------------------------
|
|
CARTESIAN COORDINATES (A.U.)
|
|
----------------------------
|
|
NO LB ZA FRAG MASS X Y Z
|
|
0 O 8.0000 0 15.999 -5.477608 -0.967495 0.036660
|
|
1 C 6.0000 0 12.011 -2.931993 -0.790966 0.018688
|
|
2 C 6.0000 0 12.011 -1.406284 -2.952052 0.209512
|
|
3 C 6.0000 0 12.011 1.225542 -2.697485 0.215768
|
|
4 C 6.0000 0 12.011 2.358581 -0.295166 0.031316
|
|
5 C 6.0000 0 12.011 5.133272 -0.025055 0.046603
|
|
6 O 8.0000 0 15.999 6.267808 1.983704 -0.093684
|
|
7 C 6.0000 0 12.011 0.824478 1.884956 -0.179320
|
|
8 C 6.0000 0 12.011 -1.788113 1.639971 -0.185114
|
|
9 O 8.0000 0 15.999 -3.492313 3.586691 -0.396690
|
|
10 H 1.0000 0 1.008 -6.128593 0.760660 -0.117239
|
|
11 H 1.0000 0 1.008 -2.340545 -4.801280 0.365446
|
|
12 H 1.0000 0 1.008 2.440710 -4.380913 0.370941
|
|
13 H 1.0000 0 1.008 6.178288 -1.883787 0.220001
|
|
14 H 1.0000 0 1.008 1.758838 3.740343 -0.332999
|
|
15 H 1.0000 0 1.008 -2.622070 5.197878 -0.209888
|
|
|
|
--------------------------------
|
|
INTERNAL COORDINATES (ANGSTROEM)
|
|
--------------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 1.350350030887 0.00000000 0.00000000
|
|
C 2 1 0 1.403516720910 121.13001373 0.00000000
|
|
C 3 2 1 1.399206417454 119.62342866 180.77583099
|
|
C 4 3 2 1.408937407714 120.68248427 359.96904105
|
|
C 5 4 3 1.475266073133 120.70283939 179.78960248
|
|
O 6 5 4 1.223071120964 124.91979138 180.34349321
|
|
C 5 4 3 1.415068793965 119.79678058 359.58361547
|
|
C 8 5 4 1.388591829627 119.68577099 0.43912718
|
|
O 9 8 5 1.373699820943 125.71758619 180.54029201
|
|
H 1 2 3 0.980619219900 106.57949279 180.02550752
|
|
H 3 2 1 1.099467164970 118.16056824 0.29138520
|
|
H 4 3 2 1.101736473456 120.21699686 179.80151015
|
|
H 6 5 4 1.132119104221 113.72982471 359.86791853
|
|
H 8 5 4 1.102304026323 118.33661401 180.38049330
|
|
H 10 9 8 0.974051044953 109.74082527 348.88091986
|
|
|
|
---------------------------
|
|
INTERNAL COORDINATES (A.U.)
|
|
---------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 2.551791743308 0.00000000 0.00000000
|
|
C 2 1 0 2.652262226899 121.13001373 0.00000000
|
|
C 3 2 1 2.644116933814 119.62342866 180.77583099
|
|
C 4 3 2 2.662505840416 120.68248427 359.96904105
|
|
C 5 4 3 2.787848852886 120.70283939 179.78960248
|
|
O 6 5 4 2.311269460931 124.91979138 180.34349321
|
|
C 5 4 3 2.674092481252 119.79678058 359.58361547
|
|
C 8 5 4 2.624058269796 119.68577099 0.43912718
|
|
O 9 8 5 2.595916451799 125.71758619 180.54029201
|
|
H 1 2 3 1.853101767270 106.57949279 180.02550752
|
|
H 3 2 1 2.077691835033 118.16056824 0.29138520
|
|
H 4 3 2 2.081980206584 120.21699686 179.80151015
|
|
H 6 5 4 2.139395057958 113.72982471 359.86791853
|
|
H 8 5 4 2.083052726069 118.33661401 180.38049330
|
|
H 10 9 8 1.840689715422 109.74082527 348.88091986
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
___
|
|
/ \ - P O W E R E D B Y -
|
|
/ \
|
|
| | | _ _ __ _____ __ __
|
|
| | | | | | | / \ | _ \ | | / |
|
|
\ \/ | | | | / \ | | | | | | / /
|
|
/ \ \ | |__| | / /\ \ | |_| | | |/ /
|
|
| | | | __ | / /__\ \ | / | \
|
|
| | | | | | | | __ | | \ | |\ \
|
|
\ / | | | | | | | | | |\ \ | | \ \
|
|
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
|
|
|
|
- O R C A' S B I G F R I E N D -
|
|
&
|
|
- I N T E G R A L F E E D E R -
|
|
|
|
v1 FN, 2020, v2 2021, v3 2022-2024
|
|
------------------------------------------------------------------------------
|
|
|
|
|
|
----------------------
|
|
SHARK INTEGRAL PACKAGE
|
|
----------------------
|
|
|
|
Number of atoms ... 16
|
|
Number of basis functions ... 170
|
|
Number of shells ... 78
|
|
Maximum angular momentum ... 2
|
|
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 ... 556
|
|
# of shells in Aux-J ... 180
|
|
Maximum angular momentum in Aux-J ... 4
|
|
Auxiliary J/K fitting basis ... NOT available
|
|
Auxiliary Correlation fitting basis ... NOT available
|
|
Auxiliary 'external' fitting basis ... NOT available
|
|
|
|
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 78
|
|
=> 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 ... 3081
|
|
Shell pairs after pre-screening ... 2784
|
|
Total number of primitive shell pairs ... 11473
|
|
Primitive shell pairs kept ... 7466
|
|
la=0 lb=0: 813 shell pairs
|
|
la=1 lb=0: 995 shell pairs
|
|
la=1 lb=1: 325 shell pairs
|
|
la=2 lb=0: 368 shell pairs
|
|
la=2 lb=1: 234 shell pairs
|
|
la=2 lb=2: 49 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 170 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 7.18
|
|
MB left = 4088.82
|
|
MB needed = 0.44
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 487.825680147691 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 2.284e-04
|
|
Time for diagonalization ... 0.002 sec
|
|
Threshold for overlap eigenvalues ... 1.000e-07
|
|
Number of eigenvalues below threshold ... 0
|
|
Time for construction of square roots ... 0.001 sec
|
|
Total time needed ... 0.003 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
|
|
|
|
Total number of grid points ... 79630
|
|
Total number of batches ... 1254
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 4977
|
|
Grids setup in 0.2 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 0.3 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 21.5 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
Occupation numbers will be reassigned to an Aufbau configuration
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
Finished Guess after 0.4 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 9.8 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
----------------------------------------D-I-I-S--------------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
|
|
-------------------------------------------------------------------------------------------
|
|
*** Starting incremental Fock matrix formation ***
|
|
1 -495.0983236152005134 0.00e+00 5.84e-04 4.08e-03 7.18e-03 0.700 0.1
|
|
2 -495.0984416650815660 -1.18e-04 4.97e-04 3.59e-03 5.45e-03 0.700 0.1
|
|
***Turning on AO-DIIS***
|
|
3 -495.0985297584462046 -8.81e-05 3.63e-04 2.65e-03 3.90e-03 0.700 0.1
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
4 -495.0985910495125495 -6.13e-05 8.69e-04 6.38e-03 2.76e-03 0.1
|
|
*** Restarting incremental Fock matrix formation ***
|
|
5 -495.0987344031726138 -1.43e-04 5.90e-05 5.43e-04 8.13e-05 0.1
|
|
6 -495.0987338076591300 5.96e-07 4.86e-05 6.67e-04 2.94e-04 0.1
|
|
7 -495.0987345633371319 -7.56e-07 2.71e-05 2.57e-04 3.37e-05 0.1
|
|
8 -495.0987345064903025 5.68e-08 1.58e-05 1.07e-04 4.10e-05 0.1
|
|
9 -495.0987345907286112 -8.42e-08 8.64e-06 4.99e-05 9.69e-06 0.1
|
|
10 -495.0987345810648890 9.66e-09 5.61e-06 4.20e-05 2.42e-05 0.1
|
|
**** Energy Check signals convergence ****
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 10 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -495.09873459335523 Eh -13472.32149 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 487.82568014769055 Eh 13274.41161 eV
|
|
Electronic Energy : -982.92441474104578 Eh -26746.73310 eV
|
|
One Electron Energy: -1641.74681591340709 Eh -44674.20205 eV
|
|
Two Electron Energy: 658.82240117236131 Eh 17927.46895 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -985.76858620178655 Eh -26824.12694 eV
|
|
Kinetic Energy : 490.66985160843137 Eh 13351.80545 eV
|
|
Virial Ratio : 2.00902619749391
|
|
|
|
DFT components:
|
|
N(Alpha) : 36.000009304486 electrons
|
|
N(Beta) : 36.000009304486 electrons
|
|
N(Total) : 72.000018608972 electrons
|
|
E(X) : -62.861680057069 Eh
|
|
E(C) : -2.433105338844 Eh
|
|
E(XC) : -65.294785395913 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... -9.6637e-09 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 4.1953e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 5.6088e-06 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 2.7599e-03 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 2.4233e-05 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 3.8587e-05 Tolerance : 1.0000e-05
|
|
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 1 sec
|
|
Finished LeanSCF after 1.2 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 10.1 MB
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
DFT DISPERSION CORRECTION
|
|
|
|
DFTD4 V3.4.0
|
|
-------------------------------------------------------------------------------
|
|
------------------------- ----------------
|
|
Dispersion correction -0.016883094
|
|
------------------------- ----------------
|
|
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -495.115617687775
|
|
------------------------- --------------------
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
ORCA SCF GRADIENT CALCULATION
|
|
------------------------------------------------------------------------------
|
|
|
|
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
|
|
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
|
|
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
|
|
XC gradient ... done ( 0.3 sec)
|
|
Dispersion correction ... done ( 0.0 sec)
|
|
|
|
-------------------
|
|
DISPERSION GRADIENT
|
|
-------------------
|
|
|
|
1 O : -0.000389033 -0.000081293 0.000005284
|
|
2 C : -0.000271937 -0.000073195 0.000002736
|
|
3 C : -0.000128797 -0.000358361 0.000028231
|
|
4 C : 0.000108180 -0.000342514 0.000028810
|
|
5 C : 0.000273465 -0.000038557 0.000005513
|
|
6 C : 0.000390798 0.000005751 0.000004657
|
|
7 O : 0.000322166 0.000126759 -0.000005383
|
|
8 C : 0.000079429 0.000244588 -0.000022654
|
|
9 C : -0.000222357 0.000201290 -0.000020997
|
|
10 O : -0.000210587 0.000332222 -0.000034667
|
|
11 H : -0.000077015 -0.000000874 -0.000000122
|
|
12 H : -0.000046157 -0.000114346 0.000009237
|
|
13 H : 0.000040104 -0.000122957 0.000010549
|
|
14 H : 0.000111781 -0.000001593 0.000001807
|
|
15 H : 0.000053994 0.000119434 -0.000010733
|
|
16 H : -0.000034035 0.000103646 -0.000002269
|
|
|
|
Difference to translation invariance:
|
|
: 0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: 0.0000000000 -0.0000000000 -0.0000000000
|
|
|
|
Norm of the Dispersion gradient ... 0.0011201120
|
|
RMS gradient ... 0.0001616742
|
|
MAX gradient ... 0.0003907984
|
|
|
|
------------------
|
|
CARTESIAN GRADIENT
|
|
------------------
|
|
|
|
1 O : -0.000433992 0.001417710 0.000528144
|
|
2 C : 0.000997201 -0.001004836 0.000029468
|
|
3 C : 0.000879288 0.000141571 -0.000225058
|
|
4 C : -0.001033846 0.000182271 -0.000067451
|
|
5 C : 0.000219867 0.000244231 0.000482000
|
|
6 C : 0.000511265 -0.000545394 -0.000829631
|
|
7 O : -0.000093560 0.000332286 0.000308815
|
|
8 C : 0.000173082 -0.000348890 -0.000440638
|
|
9 C : 0.000859996 -0.001413888 0.000714567
|
|
10 O : -0.000566197 0.001328002 -0.001437004
|
|
11 H : 0.000139646 -0.000681348 -0.000265919
|
|
12 H : -0.000449680 0.000192612 0.000016447
|
|
13 H : 0.000216316 0.000155572 -0.000017139
|
|
14 H : -0.000696757 0.000188390 0.000258294
|
|
15 H : -0.000299185 0.000052527 -0.000002437
|
|
16 H : -0.000423442 -0.000240816 0.000947541
|
|
|
|
Difference to translation invariance:
|
|
: -0.0000000000 -0.0000000000 0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: 0.0000804708 -0.0001295350 0.0000821266
|
|
|
|
Norm of the Cartesian gradient ... 0.0043196377
|
|
RMS gradient ... 0.0006234860
|
|
MAX gradient ... 0.0014370039
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF gradient time .... 0.410 sec
|
|
|
|
Densities .... 0.000 sec ( 0.1%)
|
|
One electron gradient .... 0.014 sec ( 3.3%)
|
|
RI-J Coulomb gradient .... 0.104 sec ( 25.3%)
|
|
XC gradient .... 0.260 sec ( 63.4%)
|
|
|
|
Maximum memory used throughout the entire SCFGRAD-calculation: 29.6 MB
|
|
------------------------------------------------------------------------------
|
|
ORCA GEOMETRY RELAXATION STEP
|
|
------------------------------------------------------------------------------
|
|
|
|
Reading the OPT-File .... done
|
|
Getting information on internals .... done
|
|
Copying old internal coords+grads .... done
|
|
Making the new internal coordinates .... (2022 redundants) done
|
|
Validating the new internal coordinates .... (2022 redundants) done
|
|
Calculating the B-matrix .... done
|
|
Calculating the G,G- and P matrices .... done
|
|
Transforming gradient to internals .... done
|
|
Projecting the internal gradient .... done
|
|
Number of atoms .... 16
|
|
Number of internal coordinates .... 71
|
|
Current Energy .... -495.115617688 Eh
|
|
Current gradient norm .... 0.004319638 Eh/bohr
|
|
Maximum allowed component of the step .... 0.300
|
|
Current trust radius .... 0.700
|
|
Updating the Hessian (BFGS) .... done
|
|
Forming the augmented Hessian .... done
|
|
Diagonalizing the augmented Hessian .... done
|
|
Last element of RFO vector .... 0.992160104
|
|
Lowest eigenvalues of augmented Hessian:
|
|
-0.000188915 0.008702511 0.014060323 0.018664035 0.023027053
|
|
Length of the computed step .... 0.125960829
|
|
The final length of the internal step .... 0.125960829
|
|
Converting the step to Cartesian space:
|
|
Initial RMS(Int)= 0.0149488001
|
|
Transforming coordinates:
|
|
Iter 0: RMS(Cart)= 0.0167813215 RMS(Int)= 0.7454397920
|
|
Iter 5: RMS(Cart)= 0.0000000384 RMS(Int)= 0.0000000311
|
|
done
|
|
Storing new coordinates .... done
|
|
The predicted energy change is .... -0.000095956
|
|
Previously predicted energy change .... -0.000231159
|
|
Actually observed energy change .... -0.000285779
|
|
Ratio of predicted to observed change .... 1.236289751
|
|
New trust radius .... 0.700000000
|
|
|
|
.--------------------.
|
|
----------------------|Geometry convergence|-------------------------
|
|
Item value Tolerance Converged
|
|
---------------------------------------------------------------------
|
|
Energy change -0.0002857793 0.0000050000 NO
|
|
RMS gradient 0.0003811291 0.0001000000 NO
|
|
MAX gradient 0.0015047037 0.0003000000 NO
|
|
RMS step 0.0149488001 0.0020000000 NO
|
|
MAX step 0.0917378963 0.0040000000 NO
|
|
-------------------------------------------------------------------------
|
|
........................................................
|
|
Max(Bonds) 0.0027 Max(Angles) 0.20
|
|
Max(Dihed) 5.26 Max(Improp) 0.00
|
|
---------------------------------------------------------------------
|
|
|
|
The optimization has not yet converged - more geometry cycles are needed
|
|
|
|
|
|
---------------------------------------------------------------------------
|
|
Redundant Internal Coordinates
|
|
(Angstroem and degrees)
|
|
|
|
Definition Value dE/dq Step New-Value
|
|
----------------------------------------------------------------------------
|
|
1. B(C 1,O 0) 1.3504 0.000244 -0.0018 1.3486
|
|
2. B(C 2,C 1) 1.4035 -0.000652 0.0005 1.4040
|
|
3. B(C 3,C 2) 1.3992 -0.000594 0.0008 1.4000
|
|
4. B(C 4,C 3) 1.4089 0.000049 0.0001 1.4090
|
|
5. B(C 5,C 4) 1.4753 -0.000282 0.0003 1.4755
|
|
6. B(O 6,C 5) 1.2231 0.000223 -0.0003 1.2228
|
|
7. B(C 7,C 4) 1.4151 -0.000334 0.0005 1.4155
|
|
8. B(C 8,C 7) 1.3886 -0.000380 0.0004 1.3890
|
|
9. B(C 8,C 1) 1.4258 -0.000547 0.0006 1.4264
|
|
10. B(O 9,C 8) 1.3737 0.001505 -0.0027 1.3710
|
|
11. B(H 10,O 0) 0.9806 -0.000661 0.0005 0.9811
|
|
12. B(H 11,C 2) 1.0995 0.000032 -0.0000 1.0994
|
|
13. B(H 12,C 3) 1.1017 -0.000001 -0.0000 1.1017
|
|
14. B(H 13,C 5) 1.1321 -0.000482 0.0007 1.1328
|
|
15. B(H 14,C 7) 1.1023 -0.000087 0.0002 1.1025
|
|
16. B(H 15,O 9) 0.9741 -0.000314 -0.0001 0.9740
|
|
17. A(C 1,O 0,H 10) 106.58 0.000183 -0.19 106.39
|
|
18. A(O 0,C 1,C 2) 121.13 0.000718 -0.12 121.01
|
|
19. A(C 2,C 1,C 8) 119.76 0.000250 -0.05 119.71
|
|
20. A(O 0,C 1,C 8) 119.11 -0.000968 0.18 119.29
|
|
21. A(C 1,C 2,C 3) 119.62 -0.000271 0.05 119.68
|
|
22. A(C 3,C 2,H 11) 122.21 0.000642 -0.17 122.04
|
|
23. A(C 1,C 2,H 11) 118.16 -0.000372 0.12 118.28
|
|
24. A(C 2,C 3,C 4) 120.68 0.000219 -0.05 120.63
|
|
25. A(C 4,C 3,H 12) 119.10 -0.000386 0.10 119.20
|
|
26. A(C 2,C 3,H 12) 120.22 0.000168 -0.05 120.17
|
|
27. A(C 5,C 4,C 7) 119.50 0.000327 -0.08 119.42
|
|
28. A(C 3,C 4,C 7) 119.80 -0.000115 0.04 119.84
|
|
29. A(C 3,C 4,C 5) 120.70 -0.000212 0.04 120.75
|
|
30. A(O 6,C 5,H 13) 121.35 0.000548 -0.14 121.21
|
|
31. A(C 4,C 5,O 6) 124.92 0.000022 -0.11 124.81
|
|
32. A(C 4,C 5,H 13) 113.73 -0.000574 0.20 113.93
|
|
33. A(C 8,C 7,H 14) 121.98 -0.000193 0.13 122.11
|
|
34. A(C 4,C 7,H 14) 118.34 0.000411 -0.11 118.22
|
|
35. A(C 4,C 7,C 8) 119.69 -0.000219 -0.02 119.67
|
|
36. A(C 7,C 8,O 9) 125.72 0.000120 0.04 125.76
|
|
37. A(C 1,C 8,O 9) 113.83 -0.000255 -0.05 113.78
|
|
38. A(C 1,C 8,C 7) 120.45 0.000136 0.03 120.48
|
|
39. A(C 8,O 9,H 15) 109.74 0.000246 0.02 109.76
|
|
40. D(C 2,C 1,O 0,H 10) -179.97 0.000226 0.07 -179.90
|
|
41. D(C 8,C 1,O 0,H 10) 0.35 0.000346 -0.13 0.22
|
|
42. D(H 11,C 2,C 1,C 8) 179.96 -0.000033 0.19 180.15
|
|
43. D(C 3,C 2,C 1,O 0) -179.22 0.000157 -0.24 -179.46
|
|
44. D(H 11,C 2,C 1,O 0) 0.29 0.000091 -0.01 0.28
|
|
45. D(C 3,C 2,C 1,C 8) 0.45 0.000033 -0.04 0.41
|
|
46. D(C 4,C 3,C 2,C 1) -0.03 0.000011 -0.03 -0.06
|
|
47. D(H 12,C 3,C 2,H 11) 0.31 0.000046 -0.14 0.17
|
|
48. D(C 4,C 3,C 2,H 11) -179.53 0.000084 -0.27 -179.79
|
|
49. D(H 12,C 3,C 2,C 1) 179.80 -0.000028 0.10 179.90
|
|
50. D(C 7,C 4,C 3,C 2) -0.42 -0.000054 0.19 -0.23
|
|
51. D(C 5,C 4,C 3,H 12) -0.04 0.000026 -0.16 -0.20
|
|
52. D(C 7,C 4,C 3,H 12) 179.75 -0.000017 0.05 179.80
|
|
53. D(C 5,C 4,C 3,C 2) 179.79 -0.000010 -0.02 179.77
|
|
54. D(H 13,C 5,C 4,C 7) -179.93 -0.000254 0.07 -179.86
|
|
55. D(H 13,C 5,C 4,C 3) -0.13 -0.000299 0.28 0.14
|
|
56. D(O 6,C 5,C 4,C 7) 0.55 0.000336 -0.50 0.05
|
|
57. D(O 6,C 5,C 4,C 3) -179.66 0.000292 -0.29 -179.95
|
|
58. D(H 14,C 7,C 4,C 5) 0.18 -0.000015 -0.09 0.08
|
|
59. D(H 14,C 7,C 4,C 3) -179.62 0.000029 -0.30 -179.92
|
|
60. D(C 8,C 7,C 4,C 5) -179.76 0.000010 -0.07 -179.83
|
|
61. D(C 8,C 7,C 4,C 3) 0.44 0.000054 -0.27 0.17
|
|
62. D(O 9,C 8,C 7,H 14) 0.60 0.000004 -0.38 0.22
|
|
63. D(O 9,C 8,C 7,C 4) -179.46 -0.000021 -0.41 -179.87
|
|
64. D(C 1,C 8,C 7,H 14) -179.96 0.000012 0.22 -179.74
|
|
65. D(C 1,C 8,C 7,C 4) -0.02 -0.000013 0.20 0.17
|
|
66. D(O 9,C 8,C 1,C 2) 179.08 -0.000024 0.43 179.50
|
|
67. D(O 9,C 8,C 1,O 0) -1.24 -0.000140 0.61 -0.64
|
|
68. D(C 7,C 8,C 1,C 2) -0.43 -0.000032 -0.04 -0.47
|
|
69. D(C 7,C 8,C 1,O 0) 179.25 -0.000149 0.14 179.40
|
|
70. D(H 15,O 9,C 8,C 1) 169.41 -0.000877 4.71 174.12
|
|
71. D(H 15,O 9,C 8,C 7) -11.12 -0.000867 5.26 -5.86
|
|
----------------------------------------------------------------------------
|
|
|
|
Geometry step timings:
|
|
Preparation and reading OPT file: 0.000 s ( 0.270 %)
|
|
Internal coordinates : 0.000 s ( 0.332 %)
|
|
B/P matrices and projection : 0.000 s ( 7.988 %)
|
|
Hessian update/contruction : 0.000 s ( 3.008 %)
|
|
Making the step : 0.000 s ( 6.369 %)
|
|
Converting the step to Cartesian: 0.000 s ( 0.726 %)
|
|
Storing new data : 0.000 s ( 0.332 %)
|
|
Checking convergence : 0.000 s ( 0.415 %)
|
|
Final printing : 0.004 s (80.498 %)
|
|
Total time : 0.005 s
|
|
|
|
Time for energy+gradient : 4.156 s
|
|
Time for complete geometry iter : 4.779 s
|
|
|
|
*************************************************************
|
|
* GEOMETRY OPTIMIZATION CYCLE 10 *
|
|
*************************************************************
|
|
---------------------------------
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
|
---------------------------------
|
|
O -2.898985 -0.514824 0.020083
|
|
C -1.553931 -0.417888 0.014015
|
|
C -0.745959 -1.562032 0.110411
|
|
C 0.647631 -1.428233 0.113110
|
|
C 1.246983 -0.156565 0.018600
|
|
C 2.715440 -0.012272 0.026270
|
|
O 3.312994 1.051817 -0.050627
|
|
C 0.435366 0.998554 -0.085080
|
|
C -0.947563 0.869054 -0.089195
|
|
O -1.848158 1.898167 -0.186712
|
|
H -3.242872 0.400687 -0.058056
|
|
H -1.237997 -2.542288 0.186358
|
|
H 1.289382 -2.320440 0.190053
|
|
H 3.273486 -0.994495 0.110109
|
|
H 0.932273 1.979952 -0.159165
|
|
H -1.378090 2.750807 -0.160173
|
|
|
|
----------------------------
|
|
CARTESIAN COORDINATES (A.U.)
|
|
----------------------------
|
|
NO LB ZA FRAG MASS X Y Z
|
|
0 O 8.0000 0 15.999 -5.478288 -0.972876 0.037950
|
|
1 C 6.0000 0 12.011 -2.936504 -0.789695 0.026485
|
|
2 C 6.0000 0 12.011 -1.409658 -2.951813 0.208647
|
|
3 C 6.0000 0 12.011 1.223845 -2.698969 0.213747
|
|
4 C 6.0000 0 12.011 2.356455 -0.295866 0.035148
|
|
5 C 6.0000 0 12.011 5.131438 -0.023191 0.049643
|
|
6 O 8.0000 0 15.999 6.260651 1.987647 -0.095672
|
|
7 C 6.0000 0 12.011 0.822723 1.886993 -0.160777
|
|
8 C 6.0000 0 12.011 -1.790634 1.642275 -0.168554
|
|
9 O 8.0000 0 15.999 -3.492512 3.587017 -0.352835
|
|
10 H 1.0000 0 1.008 -6.128140 0.757189 -0.109709
|
|
11 H 1.0000 0 1.008 -2.339476 -4.804227 0.352165
|
|
12 H 1.0000 0 1.008 2.436579 -4.384997 0.359149
|
|
13 H 1.0000 0 1.008 6.185991 -1.879323 0.208076
|
|
14 H 1.0000 0 1.008 1.761740 3.741567 -0.300778
|
|
15 H 1.0000 0 1.008 -2.604213 5.198271 -0.302683
|
|
|
|
--------------------------------
|
|
INTERNAL COORDINATES (ANGSTROEM)
|
|
--------------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 1.348556341097 0.00000000 0.00000000
|
|
C 2 1 0 1.403985937303 121.00437733 0.00000000
|
|
C 3 2 1 1.400001022694 119.67621855 180.55208780
|
|
C 4 3 2 1.409003898839 120.63392869 359.93266588
|
|
C 5 4 3 1.475549679778 120.74627731 179.77087697
|
|
O 6 5 4 1.222812346964 124.82643119 180.05260665
|
|
C 5 4 3 1.415546013194 119.83519028 359.76996675
|
|
C 8 5 4 1.388984717779 119.66948977 0.17231240
|
|
O 9 8 5 1.371005154538 125.75004048 180.16691679
|
|
H 1 2 3 0.981082851585 106.38991915 180.08822212
|
|
H 3 2 1 1.099440714723 118.27970118 0.28796119
|
|
H 4 3 2 1.101725621112 120.17000878 179.90024639
|
|
H 6 5 4 1.132786597319 113.94476879 0.14174812
|
|
H 8 5 4 1.102518721793 118.22172588 180.09402022
|
|
H 10 9 8 0.973992428067 109.76354080 354.13467682
|
|
|
|
---------------------------
|
|
INTERNAL COORDINATES (A.U.)
|
|
---------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 2.548402160836 0.00000000 0.00000000
|
|
C 2 1 0 2.653148917379 121.00437733 0.00000000
|
|
C 3 2 1 2.645618520102 119.67621855 180.55208780
|
|
C 4 3 2 2.662631490433 120.63392869 359.93266588
|
|
C 5 4 3 2.788384791776 120.74627731 179.77087697
|
|
O 6 5 4 2.310780448940 124.82643119 180.05260665
|
|
C 5 4 3 2.674994294901 119.83519028 359.76996675
|
|
C 8 5 4 2.624800720804 119.66948977 0.17231240
|
|
O 9 8 5 2.590824270272 125.75004048 180.16691679
|
|
H 1 2 3 1.853977904183 106.38991915 180.08822212
|
|
H 3 2 1 2.077641851309 118.27970118 0.28796119
|
|
H 4 3 2 2.081959698626 120.17000878 179.90024639
|
|
H 6 5 4 2.140656437109 113.94476879 0.14174812
|
|
H 8 5 4 2.083458441709 118.22172588 180.09402022
|
|
H 10 9 8 1.840578945559 109.76354080 354.13467682
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
___
|
|
/ \ - P O W E R E D B Y -
|
|
/ \
|
|
| | | _ _ __ _____ __ __
|
|
| | | | | | | / \ | _ \ | | / |
|
|
\ \/ | | | | / \ | | | | | | / /
|
|
/ \ \ | |__| | / /\ \ | |_| | | |/ /
|
|
| | | | __ | / /__\ \ | / | \
|
|
| | | | | | | | __ | | \ | |\ \
|
|
\ / | | | | | | | | | |\ \ | | \ \
|
|
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
|
|
|
|
- O R C A' S B I G F R I E N D -
|
|
&
|
|
- I N T E G R A L F E E D E R -
|
|
|
|
v1 FN, 2020, v2 2021, v3 2022-2024
|
|
------------------------------------------------------------------------------
|
|
|
|
|
|
----------------------
|
|
SHARK INTEGRAL PACKAGE
|
|
----------------------
|
|
|
|
Number of atoms ... 16
|
|
Number of basis functions ... 170
|
|
Number of shells ... 78
|
|
Maximum angular momentum ... 2
|
|
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 ... 556
|
|
# of shells in Aux-J ... 180
|
|
Maximum angular momentum in Aux-J ... 4
|
|
Auxiliary J/K fitting basis ... NOT available
|
|
Auxiliary Correlation fitting basis ... NOT available
|
|
Auxiliary 'external' fitting basis ... NOT available
|
|
|
|
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 78
|
|
=> 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 ... 3081
|
|
Shell pairs after pre-screening ... 2786
|
|
Total number of primitive shell pairs ... 11473
|
|
Primitive shell pairs kept ... 7469
|
|
la=0 lb=0: 814 shell pairs
|
|
la=1 lb=0: 995 shell pairs
|
|
la=1 lb=1: 325 shell pairs
|
|
la=2 lb=0: 369 shell pairs
|
|
la=2 lb=1: 234 shell pairs
|
|
la=2 lb=2: 49 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 170 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 7.19
|
|
MB left = 4088.81
|
|
MB needed = 0.44
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 487.894645981731 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 2.291e-04
|
|
Time for diagonalization ... 0.002 sec
|
|
Threshold for overlap eigenvalues ... 1.000e-07
|
|
Number of eigenvalues below threshold ... 0
|
|
Time for construction of square roots ... 0.001 sec
|
|
Total time needed ... 0.003 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
|
|
|
|
Total number of grid points ... 79633
|
|
Total number of batches ... 1253
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 4977
|
|
Grids setup in 0.3 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 0.4 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 21.5 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
Occupation numbers will be reassigned to an Aufbau configuration
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
Finished Guess after 0.4 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 9.9 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
----------------------------------------D-I-I-S--------------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
|
|
-------------------------------------------------------------------------------------------
|
|
*** Starting incremental Fock matrix formation ***
|
|
1 -495.0980078759598086 0.00e+00 5.34e-04 1.00e-02 2.03e-02 0.700 0.1
|
|
2 -495.0982554249926011 -2.48e-04 4.61e-04 8.88e-03 1.47e-02 0.700 0.1
|
|
***Turning on AO-DIIS***
|
|
3 -495.0984401358347782 -1.85e-04 3.46e-04 6.44e-03 1.03e-02 0.700 0.1
|
|
4 -495.0985691347493116 -1.29e-04 8.41e-04 1.53e-02 7.27e-03 0.000 0.1
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
5 -495.0988679619089794 -2.99e-04 3.26e-05 3.34e-04 1.37e-04 0.1
|
|
*** Restarting incremental Fock matrix formation ***
|
|
6 -495.0988681062793262 -1.44e-07 4.73e-05 5.07e-04 5.54e-05 0.1
|
|
7 -495.0988678655274384 2.41e-07 3.22e-05 4.32e-04 1.86e-04 0.1
|
|
8 -495.0988681884660423 -3.23e-07 1.25e-05 8.31e-05 1.16e-05 0.1
|
|
9 -495.0988681749683451 1.35e-08 7.00e-06 6.31e-05 2.53e-05 0.1
|
|
10 -495.0988681931798396 -1.82e-08 4.39e-06 3.16e-05 5.67e-06 0.1
|
|
11 -495.0988681919462238 1.23e-09 2.42e-06 2.36e-05 1.01e-05 0.1
|
|
**** Energy Check signals convergence ****
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 11 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -495.09886819380637 Eh -13472.32512 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 487.89464598173146 Eh 13276.28827 eV
|
|
Electronic Energy : -982.99351417553783 Eh -26748.61339 eV
|
|
One Electron Energy: -1641.88230218794092 Eh -44677.88882 eV
|
|
Two Electron Energy: 658.88878801240310 Eh 17929.27543 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -985.77052114202547 Eh -26824.17960 eV
|
|
Kinetic Energy : 490.67165294821916 Eh 13351.85447 eV
|
|
Virial Ratio : 2.00902276546645
|
|
|
|
DFT components:
|
|
N(Alpha) : 36.000006720002 electrons
|
|
N(Beta) : 36.000006720002 electrons
|
|
N(Total) : 72.000013440003 electrons
|
|
E(X) : -62.862069458289 Eh
|
|
E(C) : -2.433196195675 Eh
|
|
E(XC) : -65.295265653963 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... -1.2336e-09 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 2.3569e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 2.4243e-06 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 1.3749e-04 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 1.0086e-05 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 2.0215e-05 Tolerance : 1.0000e-05
|
|
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 1 sec
|
|
Finished LeanSCF after 1.2 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 10.1 MB
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
DFT DISPERSION CORRECTION
|
|
|
|
DFTD4 V3.4.0
|
|
-------------------------------------------------------------------------------
|
|
------------------------- ----------------
|
|
Dispersion correction -0.016883374
|
|
------------------------- ----------------
|
|
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -495.115751567858
|
|
------------------------- --------------------
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
ORCA SCF GRADIENT CALCULATION
|
|
------------------------------------------------------------------------------
|
|
|
|
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
|
|
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
|
|
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
|
|
XC gradient ... done ( 0.3 sec)
|
|
Dispersion correction ... done ( 0.0 sec)
|
|
|
|
-------------------
|
|
DISPERSION GRADIENT
|
|
-------------------
|
|
|
|
1 O : -0.000388938 -0.000081487 0.000004682
|
|
2 C : -0.000272375 -0.000072926 0.000003008
|
|
3 C : -0.000128860 -0.000358470 0.000027011
|
|
4 C : 0.000108322 -0.000343172 0.000027737
|
|
5 C : 0.000273809 -0.000038706 0.000005302
|
|
6 C : 0.000390872 0.000005821 0.000004229
|
|
7 O : 0.000321831 0.000127007 -0.000006034
|
|
8 C : 0.000079565 0.000245027 -0.000020660
|
|
9 C : -0.000222598 0.000201553 -0.000019593
|
|
10 O : -0.000211056 0.000332335 -0.000031223
|
|
11 H : -0.000076995 -0.000001136 -0.000000204
|
|
12 H : -0.000046082 -0.000114383 0.000008731
|
|
13 H : 0.000040074 -0.000123086 0.000010059
|
|
14 H : 0.000111660 -0.000001469 0.000001508
|
|
15 H : 0.000054390 0.000119244 -0.000009643
|
|
16 H : -0.000033617 0.000103848 -0.000004909
|
|
|
|
Difference to translation invariance:
|
|
: 0.0000000000 -0.0000000000 -0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: 0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
Norm of the Dispersion gradient ... 0.0011205791
|
|
RMS gradient ... 0.0001617417
|
|
MAX gradient ... 0.0003908715
|
|
|
|
------------------
|
|
CARTESIAN GRADIENT
|
|
------------------
|
|
|
|
1 O : 0.001010018 0.000031221 0.000414198
|
|
2 C : -0.001412955 0.000169452 0.000111171
|
|
3 C : 0.000068745 -0.000124891 -0.000084551
|
|
4 C : -0.000371463 -0.000063025 0.000081158
|
|
5 C : 0.000105832 0.000353713 -0.000045114
|
|
6 C : 0.000515146 -0.000032589 0.000259865
|
|
7 O : -0.000408659 -0.000204964 -0.000065621
|
|
8 C : 0.000165812 0.000290467 -0.000223223
|
|
9 C : 0.000028764 -0.000247392 -0.000084124
|
|
10 O : 0.000275925 0.000039033 -0.000617671
|
|
11 H : 0.000577269 -0.000131985 -0.000193513
|
|
12 H : -0.000201500 0.000071634 -0.000050257
|
|
13 H : 0.000139116 0.000063280 -0.000047339
|
|
14 H : -0.000157918 -0.000003606 -0.000068965
|
|
15 H : -0.000080292 0.000071777 0.000057755
|
|
16 H : -0.000253842 -0.000282126 0.000556229
|
|
|
|
Difference to translation invariance:
|
|
: -0.0000000000 -0.0000000000 0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: 0.0000780456 -0.0001190408 0.0000941700
|
|
|
|
Norm of the Cartesian gradient ... 0.0023962138
|
|
RMS gradient ... 0.0003458637
|
|
MAX gradient ... 0.0014129552
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF gradient time .... 0.413 sec
|
|
|
|
Densities .... 0.000 sec ( 0.1%)
|
|
One electron gradient .... 0.017 sec ( 4.1%)
|
|
RI-J Coulomb gradient .... 0.104 sec ( 25.3%)
|
|
XC gradient .... 0.260 sec ( 63.0%)
|
|
|
|
Maximum memory used throughout the entire SCFGRAD-calculation: 29.6 MB
|
|
------------------------------------------------------------------------------
|
|
ORCA GEOMETRY RELAXATION STEP
|
|
------------------------------------------------------------------------------
|
|
|
|
Reading the OPT-File .... done
|
|
Getting information on internals .... done
|
|
Copying old internal coords+grads .... done
|
|
Making the new internal coordinates .... (2022 redundants) done
|
|
Validating the new internal coordinates .... (2022 redundants) done
|
|
Calculating the B-matrix .... done
|
|
Calculating the G,G- and P matrices .... done
|
|
Transforming gradient to internals .... done
|
|
Projecting the internal gradient .... done
|
|
Number of atoms .... 16
|
|
Number of internal coordinates .... 71
|
|
Current Energy .... -495.115751568 Eh
|
|
Current gradient norm .... 0.002396214 Eh/bohr
|
|
Maximum allowed component of the step .... 0.300
|
|
Current trust radius .... 0.700
|
|
Updating the Hessian (BFGS) .... done
|
|
Forming the augmented Hessian .... done
|
|
Diagonalizing the augmented Hessian .... done
|
|
Last element of RFO vector .... 0.992423652
|
|
Lowest eigenvalues of augmented Hessian:
|
|
-0.000097315 0.005167002 0.014062585 0.016874742 0.023039354
|
|
Length of the computed step .... 0.123800874
|
|
The final length of the internal step .... 0.123800874
|
|
Converting the step to Cartesian space:
|
|
Initial RMS(Int)= 0.0146924606
|
|
Transforming coordinates:
|
|
Iter 0: RMS(Cart)= 0.0170354770 RMS(Int)= 1.2911041026
|
|
Iter 5: RMS(Cart)= 0.0000000363 RMS(Int)= 0.0000000295
|
|
done
|
|
Storing new coordinates .... done
|
|
The predicted energy change is .... -0.000049403
|
|
Previously predicted energy change .... -0.000095956
|
|
Actually observed energy change .... -0.000133880
|
|
Ratio of predicted to observed change .... 1.395219602
|
|
New trust radius .... 0.700000000
|
|
|
|
.--------------------.
|
|
----------------------|Geometry convergence|-------------------------
|
|
Item value Tolerance Converged
|
|
---------------------------------------------------------------------
|
|
Energy change -0.0001338801 0.0000050000 NO
|
|
RMS gradient 0.0002824315 0.0001000000 NO
|
|
MAX gradient 0.0015750311 0.0003000000 NO
|
|
RMS step 0.0146924606 0.0020000000 NO
|
|
MAX step 0.0878009195 0.0040000000 NO
|
|
-------------------------------------------------------------------------
|
|
........................................................
|
|
Max(Bonds) 0.0011 Max(Angles) 0.17
|
|
Max(Dihed) 5.03 Max(Improp) 0.00
|
|
---------------------------------------------------------------------
|
|
|
|
The optimization has not yet converged - more geometry cycles are needed
|
|
|
|
|
|
---------------------------------------------------------------------------
|
|
Redundant Internal Coordinates
|
|
(Angstroem and degrees)
|
|
|
|
Definition Value dE/dq Step New-Value
|
|
----------------------------------------------------------------------------
|
|
1. B(C 1,O 0) 1.3486 -0.001575 0.0008 1.3493
|
|
2. B(C 2,C 1) 1.4040 -0.000266 0.0003 1.4043
|
|
3. B(C 3,C 2) 1.4000 -0.000039 0.0004 1.4004
|
|
4. B(C 4,C 3) 1.4090 0.000284 -0.0003 1.4087
|
|
5. B(C 5,C 4) 1.4755 -0.000075 0.0001 1.4756
|
|
6. B(O 6,C 5) 1.2228 -0.000375 0.0002 1.2230
|
|
7. B(C 7,C 4) 1.4155 0.000040 0.0001 1.4157
|
|
8. B(C 8,C 7) 1.3890 -0.000010 0.0002 1.3891
|
|
9. B(C 8,C 1) 1.4264 -0.000201 0.0004 1.4268
|
|
10. B(O 9,C 8) 1.3710 -0.000193 -0.0011 1.3699
|
|
11. B(H 10,O 0) 0.9811 -0.000309 0.0001 0.9812
|
|
12. B(H 11,C 2) 1.0994 0.000023 -0.0000 1.0994
|
|
13. B(H 12,C 3) 1.1017 0.000026 -0.0001 1.1016
|
|
14. B(H 13,C 5) 1.1328 -0.000079 0.0001 1.1329
|
|
15. B(H 14,C 7) 1.1025 0.000024 0.0000 1.1026
|
|
16. B(H 15,O 9) 0.9740 -0.000353 0.0002 0.9742
|
|
17. A(C 1,O 0,H 10) 106.39 -0.000928 0.11 106.50
|
|
18. A(O 0,C 1,C 2) 121.00 0.000106 -0.06 120.95
|
|
19. A(C 2,C 1,C 8) 119.71 0.000130 -0.05 119.66
|
|
20. A(O 0,C 1,C 8) 119.29 -0.000236 0.11 119.40
|
|
21. A(C 1,C 2,C 3) 119.68 -0.000226 0.08 119.75
|
|
22. A(C 3,C 2,H 11) 122.04 0.000337 -0.17 121.87
|
|
23. A(C 1,C 2,H 11) 118.28 -0.000111 0.10 118.38
|
|
24. A(C 2,C 3,C 4) 120.63 0.000141 -0.06 120.57
|
|
25. A(C 4,C 3,H 12) 119.20 -0.000227 0.11 119.30
|
|
26. A(C 2,C 3,H 12) 120.17 0.000086 -0.05 120.12
|
|
27. A(C 5,C 4,C 7) 119.42 0.000189 -0.08 119.33
|
|
28. A(C 3,C 4,C 7) 119.84 0.000012 0.02 119.86
|
|
29. A(C 3,C 4,C 5) 120.75 -0.000201 0.06 120.81
|
|
30. A(O 6,C 5,H 13) 121.23 0.000298 -0.10 121.13
|
|
31. A(C 4,C 5,O 6) 124.83 -0.000300 -0.03 124.79
|
|
32. A(C 4,C 5,H 13) 113.94 0.000002 0.17 114.11
|
|
33. A(C 8,C 7,H 14) 122.11 0.000073 0.10 122.20
|
|
34. A(C 4,C 7,H 14) 118.22 0.000282 -0.12 118.10
|
|
35. A(C 4,C 7,C 8) 119.67 -0.000354 0.03 119.70
|
|
36. A(C 7,C 8,O 9) 125.75 0.000081 0.01 125.76
|
|
37. A(C 1,C 8,O 9) 113.78 -0.000378 0.00 113.78
|
|
38. A(C 1,C 8,C 7) 120.47 0.000297 -0.01 120.46
|
|
39. A(C 8,O 9,H 15) 109.76 0.000068 0.07 109.83
|
|
40. D(C 2,C 1,O 0,H 10) -179.91 0.000152 -0.10 -180.01
|
|
41. D(C 8,C 1,O 0,H 10) 0.22 0.000207 -0.30 -0.08
|
|
42. D(H 11,C 2,C 1,C 8) -179.85 0.000033 0.03 -179.82
|
|
43. D(C 3,C 2,C 1,O 0) -179.45 0.000117 -0.39 -179.83
|
|
44. D(H 11,C 2,C 1,O 0) 0.29 0.000089 -0.17 0.12
|
|
45. D(C 3,C 2,C 1,C 8) 0.42 0.000061 -0.19 0.23
|
|
46. D(C 4,C 3,C 2,C 1) -0.07 -0.000001 0.02 -0.05
|
|
47. D(H 12,C 3,C 2,H 11) 0.17 0.000020 -0.14 0.04
|
|
48. D(C 4,C 3,C 2,H 11) -179.79 0.000030 -0.21 -180.00
|
|
49. D(H 12,C 3,C 2,C 1) 179.90 -0.000011 0.09 179.99
|
|
50. D(C 7,C 4,C 3,C 2) -0.23 -0.000040 0.18 -0.05
|
|
51. D(C 5,C 4,C 3,H 12) -0.20 -0.000036 0.01 -0.19
|
|
52. D(C 7,C 4,C 3,H 12) 179.80 -0.000031 0.10 179.91
|
|
53. D(C 5,C 4,C 3,C 2) 179.77 -0.000046 0.08 179.85
|
|
54. D(H 13,C 5,C 4,C 7) -179.86 0.000065 -0.07 -179.93
|
|
55. D(H 13,C 5,C 4,C 3) 0.14 0.000071 0.03 0.17
|
|
56. D(O 6,C 5,C 4,C 7) 0.05 -0.000080 -0.13 -0.07
|
|
57. D(O 6,C 5,C 4,C 3) -179.95 -0.000075 -0.03 -179.98
|
|
58. D(H 14,C 7,C 4,C 5) 0.09 -0.000026 -0.03 0.06
|
|
59. D(H 14,C 7,C 4,C 3) -179.91 -0.000031 -0.13 -180.04
|
|
60. D(C 8,C 7,C 4,C 5) -179.83 0.000024 -0.10 -179.93
|
|
61. D(C 8,C 7,C 4,C 3) 0.17 0.000019 -0.19 -0.02
|
|
62. D(O 9,C 8,C 7,H 14) 0.25 -0.000043 -0.22 0.03
|
|
63. D(O 9,C 8,C 7,C 4) -179.83 -0.000094 -0.15 -179.99
|
|
64. D(C 1,C 8,C 7,H 14) -179.74 0.000094 -0.04 -179.78
|
|
65. D(C 1,C 8,C 7,C 4) 0.18 0.000042 0.02 0.20
|
|
66. D(O 9,C 8,C 1,C 2) 179.54 0.000037 0.31 179.85
|
|
67. D(O 9,C 8,C 1,O 0) -0.60 -0.000018 0.51 -0.09
|
|
68. D(C 7,C 8,C 1,C 2) -0.47 -0.000085 0.16 -0.31
|
|
69. D(C 7,C 8,C 1,O 0) 179.39 -0.000139 0.36 179.75
|
|
70. D(H 15,O 9,C 8,C 1) 174.12 -0.000557 4.87 178.99
|
|
71. D(H 15,O 9,C 8,C 7) -5.87 -0.000429 5.03 -0.83
|
|
----------------------------------------------------------------------------
|
|
|
|
Geometry step timings:
|
|
Preparation and reading OPT file: 0.000 s ( 0.856 %)
|
|
Internal coordinates : 0.000 s ( 0.991 %)
|
|
B/P matrices and projection : 0.001 s (30.322 %)
|
|
Hessian update/contruction : 0.000 s ( 8.943 %)
|
|
Making the step : 0.001 s (14.778 %)
|
|
Converting the step to Cartesian: 0.000 s ( 0.788 %)
|
|
Storing new data : 0.000 s ( 0.360 %)
|
|
Checking convergence : 0.000 s ( 0.473 %)
|
|
Final printing : 0.002 s (42.465 %)
|
|
Total time : 0.004 s
|
|
|
|
Time for energy+gradient : 4.190 s
|
|
Time for complete geometry iter : 4.776 s
|
|
|
|
*************************************************************
|
|
* GEOMETRY OPTIMIZATION CYCLE 11 *
|
|
*************************************************************
|
|
---------------------------------
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
|
---------------------------------
|
|
O -2.900781 -0.516262 0.018303
|
|
C -1.555114 -0.417015 0.018449
|
|
C -0.746585 -1.561492 0.110194
|
|
C 0.647537 -1.429155 0.111718
|
|
C 1.246694 -0.157411 0.020879
|
|
C 2.715127 -0.011745 0.025359
|
|
O 3.310721 1.053821 -0.049340
|
|
C 0.435332 0.998788 -0.074083
|
|
C -0.947871 0.870504 -0.077413
|
|
O -1.847115 1.900266 -0.164041
|
|
H -3.247721 0.398771 -0.053084
|
|
H -1.236568 -2.543207 0.180046
|
|
H 1.287678 -2.322843 0.183614
|
|
H 3.277023 -0.992379 0.103244
|
|
H 0.934675 1.979352 -0.143205
|
|
H -1.373034 2.750011 -0.210640
|
|
|
|
----------------------------
|
|
CARTESIAN COORDINATES (A.U.)
|
|
----------------------------
|
|
NO LB ZA FRAG MASS X Y Z
|
|
0 O 8.0000 0 15.999 -5.481682 -0.975595 0.034588
|
|
1 C 6.0000 0 12.011 -2.938739 -0.788044 0.034864
|
|
2 C 6.0000 0 12.011 -1.410842 -2.950793 0.208236
|
|
3 C 6.0000 0 12.011 1.223667 -2.700712 0.211117
|
|
4 C 6.0000 0 12.011 2.355911 -0.297463 0.039455
|
|
5 C 6.0000 0 12.011 5.130847 -0.022196 0.047921
|
|
6 O 8.0000 0 15.999 6.256356 1.991432 -0.093239
|
|
7 C 6.0000 0 12.011 0.822658 1.887435 -0.139997
|
|
8 C 6.0000 0 12.011 -1.791216 1.645014 -0.146289
|
|
9 O 8.0000 0 15.999 -3.490542 3.590982 -0.309992
|
|
10 H 1.0000 0 1.008 -6.137303 0.753569 -0.100314
|
|
11 H 1.0000 0 1.008 -2.336774 -4.805966 0.340239
|
|
12 H 1.0000 0 1.008 2.433359 -4.389538 0.346981
|
|
13 H 1.0000 0 1.008 6.192676 -1.875325 0.195103
|
|
14 H 1.0000 0 1.008 1.766280 3.740434 -0.270618
|
|
15 H 1.0000 0 1.008 -2.594658 5.196767 -0.398052
|
|
|
|
--------------------------------
|
|
INTERNAL COORDINATES (ANGSTROEM)
|
|
--------------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 1.349322323170 0.00000000 0.00000000
|
|
C 2 1 0 1.404266407369 120.94846750 0.00000000
|
|
C 3 2 1 1.400389670336 119.75169663 180.17008798
|
|
C 4 3 2 1.408750001745 120.57378183 359.94785146
|
|
C 5 4 3 1.475646999315 120.80709770 179.84914522
|
|
O 6 5 4 1.223005688664 124.78028624 180.02379203
|
|
C 5 4 3 1.415669861810 119.85808091 359.94420738
|
|
C 8 5 4 1.389142601621 119.69733654 0.00000000
|
|
O 9 8 5 1.369873966926 125.75840002 180.01995181
|
|
H 1 2 3 0.981198453904 106.50172395 179.98477048
|
|
H 3 2 1 1.099421089898 118.37839606 0.12232943
|
|
H 4 3 2 1.101647937811 120.12480606 179.98895619
|
|
H 6 5 4 1.132888116797 114.09950224 0.16833651
|
|
H 8 5 4 1.102555186778 118.09841679 179.96604999
|
|
H 10 9 8 0.974161746595 109.83275725 359.16459630
|
|
|
|
---------------------------
|
|
INTERNAL COORDINATES (A.U.)
|
|
---------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 2.549849657179 0.00000000 0.00000000
|
|
C 2 1 0 2.653678928993 120.94846750 0.00000000
|
|
C 3 2 1 2.646352957707 119.75169663 180.17008798
|
|
C 4 3 2 2.662151694458 120.57378183 359.94785146
|
|
C 5 4 3 2.788568699048 120.80709770 179.84914522
|
|
O 6 5 4 2.311145811802 124.78028624 180.02379203
|
|
C 5 4 3 2.675228334867 119.85808091 359.94420738
|
|
C 8 5 4 2.625099078027 119.69733654 0.00000000
|
|
O 9 8 5 2.588686635479 125.75840002 180.01995181
|
|
H 1 2 3 1.854196360906 106.50172395 179.98477048
|
|
H 3 2 1 2.077604765764 118.37839606 0.12232943
|
|
H 4 3 2 2.081812898462 120.12480606 179.98895619
|
|
H 6 5 4 2.140848281121 114.09950224 0.16833651
|
|
H 8 5 4 2.083527350544 118.09841679 179.96604999
|
|
H 10 9 8 1.840898911207 109.83275725 359.16459630
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
___
|
|
/ \ - P O W E R E D B Y -
|
|
/ \
|
|
| | | _ _ __ _____ __ __
|
|
| | | | | | | / \ | _ \ | | / |
|
|
\ \/ | | | | / \ | | | | | | / /
|
|
/ \ \ | |__| | / /\ \ | |_| | | |/ /
|
|
| | | | __ | / /__\ \ | / | \
|
|
| | | | | | | | __ | | \ | |\ \
|
|
\ / | | | | | | | | | |\ \ | | \ \
|
|
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
|
|
|
|
- O R C A' S B I G F R I E N D -
|
|
&
|
|
- I N T E G R A L F E E D E R -
|
|
|
|
v1 FN, 2020, v2 2021, v3 2022-2024
|
|
------------------------------------------------------------------------------
|
|
|
|
|
|
----------------------
|
|
SHARK INTEGRAL PACKAGE
|
|
----------------------
|
|
|
|
Number of atoms ... 16
|
|
Number of basis functions ... 170
|
|
Number of shells ... 78
|
|
Maximum angular momentum ... 2
|
|
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 ... 556
|
|
# of shells in Aux-J ... 180
|
|
Maximum angular momentum in Aux-J ... 4
|
|
Auxiliary J/K fitting basis ... NOT available
|
|
Auxiliary Correlation fitting basis ... NOT available
|
|
Auxiliary 'external' fitting basis ... NOT available
|
|
|
|
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 78
|
|
=> 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 ... 3081
|
|
Shell pairs after pre-screening ... 2786
|
|
Total number of primitive shell pairs ... 11473
|
|
Primitive shell pairs kept ... 7468
|
|
la=0 lb=0: 813 shell pairs
|
|
la=1 lb=0: 996 shell pairs
|
|
la=1 lb=1: 325 shell pairs
|
|
la=2 lb=0: 369 shell pairs
|
|
la=2 lb=1: 234 shell pairs
|
|
la=2 lb=2: 49 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 170 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 7.19
|
|
MB left = 4088.81
|
|
MB needed = 0.44
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 487.846593805713 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 2.292e-04
|
|
Time for diagonalization ... 0.002 sec
|
|
Threshold for overlap eigenvalues ... 1.000e-07
|
|
Number of eigenvalues below threshold ... 0
|
|
Time for construction of square roots ... 0.001 sec
|
|
Total time needed ... 0.003 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
|
|
|
|
Total number of grid points ... 79633
|
|
Total number of batches ... 1252
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 4977
|
|
Grids setup in 0.2 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 0.3 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 21.6 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
Occupation numbers will be reassigned to an Aufbau configuration
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
Finished Guess after 0.4 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 9.9 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
----------------------------------------D-I-I-S--------------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
|
|
-------------------------------------------------------------------------------------------
|
|
*** Starting incremental Fock matrix formation ***
|
|
1 -495.0980597939063159 0.00e+00 5.15e-04 1.01e-02 2.05e-02 0.700 0.1
|
|
2 -495.0983086302432525 -2.49e-04 4.55e-04 8.97e-03 1.49e-02 0.700 0.1
|
|
***Turning on AO-DIIS***
|
|
3 -495.0984944299490849 -1.86e-04 3.46e-04 6.51e-03 1.04e-02 0.700 0.1
|
|
4 -495.0986242758938829 -1.30e-04 8.47e-04 1.55e-02 7.31e-03 0.000 0.1
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
5 -495.0989251621710423 -3.01e-04 3.11e-05 3.38e-04 1.28e-04 0.1
|
|
*** Restarting incremental Fock matrix formation ***
|
|
6 -495.0989253315912606 -1.69e-07 3.04e-05 3.15e-04 5.52e-05 0.1
|
|
7 -495.0989253578803186 -2.63e-08 1.75e-05 1.25e-04 4.05e-05 0.1
|
|
8 -495.0989253700043378 -1.21e-08 1.57e-05 1.43e-04 3.37e-05 0.1
|
|
9 -495.0989253832113377 -1.32e-08 1.06e-05 8.69e-05 1.69e-05 0.1
|
|
10 -495.0989253786148652 4.60e-09 9.24e-06 8.64e-05 1.93e-05 0.1
|
|
**** Energy Check signals convergence ****
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 10 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -495.09892539019762 Eh -13472.32668 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 487.84659380571321 Eh 13274.98070 eV
|
|
Electronic Energy : -982.94551919591083 Eh -26747.30738 eV
|
|
One Electron Energy: -1641.79125258409772 Eh -44675.41124 eV
|
|
Two Electron Energy: 658.84573338818689 Eh 17928.10385 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -985.76633359477637 Eh -26824.06565 eV
|
|
Kinetic Energy : 490.66740820457869 Eh 13351.73897 eV
|
|
Virial Ratio : 2.00903161104960
|
|
|
|
DFT components:
|
|
N(Alpha) : 36.000004737129 electrons
|
|
N(Beta) : 36.000004737129 electrons
|
|
N(Total) : 72.000009474258 electrons
|
|
E(X) : -62.861192490621 Eh
|
|
E(C) : -2.433117122550 Eh
|
|
E(XC) : -65.294309613171 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... -4.5965e-09 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 8.6351e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 9.2371e-06 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 1.2789e-04 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 1.9260e-05 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 7.6494e-05 Tolerance : 1.0000e-05
|
|
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 1 sec
|
|
Finished LeanSCF after 1.2 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 10.3 MB
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
DFT DISPERSION CORRECTION
|
|
|
|
DFTD4 V3.4.0
|
|
-------------------------------------------------------------------------------
|
|
------------------------- ----------------
|
|
Dispersion correction -0.016880979
|
|
------------------------- ----------------
|
|
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -495.115806369497
|
|
------------------------- --------------------
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
ORCA SCF GRADIENT CALCULATION
|
|
------------------------------------------------------------------------------
|
|
|
|
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
|
|
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
|
|
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
|
|
XC gradient ... done ( 0.3 sec)
|
|
Dispersion correction ... done ( 0.0 sec)
|
|
|
|
-------------------
|
|
DISPERSION GRADIENT
|
|
-------------------
|
|
|
|
1 O : -0.000388987 -0.000081713 0.000003765
|
|
2 C : -0.000272604 -0.000072722 0.000003336
|
|
3 C : -0.000128699 -0.000358406 0.000025863
|
|
4 C : 0.000108186 -0.000343567 0.000026550
|
|
5 C : 0.000273700 -0.000038944 0.000005105
|
|
6 C : 0.000390891 0.000005946 0.000003306
|
|
7 O : 0.000321521 0.000127249 -0.000006440
|
|
8 C : 0.000079600 0.000244943 -0.000018380
|
|
9 C : -0.000222624 0.000201911 -0.000017708
|
|
10 O : -0.000210898 0.000332859 -0.000027720
|
|
11 H : -0.000076995 -0.000001311 -0.000000357
|
|
12 H : -0.000045992 -0.000114461 0.000008240
|
|
13 H : 0.000039982 -0.000123195 0.000009531
|
|
14 H : 0.000111606 -0.000001378 0.000001175
|
|
15 H : 0.000054765 0.000119042 -0.000008612
|
|
16 H : -0.000033452 0.000103746 -0.000007652
|
|
|
|
Difference to translation invariance:
|
|
: 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Norm of the Dispersion gradient ... 0.0011205960
|
|
RMS gradient ... 0.0001617441
|
|
MAX gradient ... 0.0003908914
|
|
|
|
------------------
|
|
CARTESIAN GRADIENT
|
|
------------------
|
|
|
|
1 O : 0.000538463 -0.000304971 0.000080619
|
|
2 C : -0.001370426 0.000452096 0.000134544
|
|
3 C : -0.000133221 -0.000080631 -0.000021868
|
|
4 C : 0.000126219 -0.000172337 0.000106760
|
|
5 C : -0.000093080 0.000266227 -0.000181395
|
|
6 C : 0.000202784 -0.000223312 0.000363941
|
|
7 O : -0.000294061 -0.000112028 -0.000103042
|
|
8 C : 0.000091108 0.000536129 -0.000016544
|
|
9 C : -0.000110101 0.000216910 -0.000288211
|
|
10 O : 0.000633487 -0.000554234 -0.000019461
|
|
11 H : 0.000315255 0.000041877 -0.000002855
|
|
12 H : 0.000032036 -0.000024201 -0.000053151
|
|
13 H : 0.000046777 0.000017932 -0.000040821
|
|
14 H : 0.000137175 0.000033702 -0.000099424
|
|
15 H : 0.000080560 -0.000004698 0.000054091
|
|
16 H : -0.000202975 -0.000088459 0.000086816
|
|
|
|
Difference to translation invariance:
|
|
: -0.0000000000 -0.0000000000 0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: 0.0000652390 -0.0000955654 0.0001090997
|
|
|
|
Norm of the Cartesian gradient ... 0.0020904537
|
|
RMS gradient ... 0.0003017310
|
|
MAX gradient ... 0.0013704257
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF gradient time .... 0.417 sec
|
|
|
|
Densities .... 0.000 sec ( 0.1%)
|
|
One electron gradient .... 0.013 sec ( 3.2%)
|
|
RI-J Coulomb gradient .... 0.104 sec ( 25.0%)
|
|
XC gradient .... 0.258 sec ( 61.8%)
|
|
|
|
Maximum memory used throughout the entire SCFGRAD-calculation: 29.6 MB
|
|
------------------------------------------------------------------------------
|
|
ORCA GEOMETRY RELAXATION STEP
|
|
------------------------------------------------------------------------------
|
|
|
|
Reading the OPT-File .... done
|
|
Getting information on internals .... done
|
|
Copying old internal coords+grads .... done
|
|
Making the new internal coordinates .... (2022 redundants) done
|
|
Validating the new internal coordinates .... (2022 redundants) done
|
|
Calculating the B-matrix .... done
|
|
Calculating the G,G- and P matrices .... done
|
|
Transforming gradient to internals .... done
|
|
Projecting the internal gradient .... done
|
|
Number of atoms .... 16
|
|
Number of internal coordinates .... 71
|
|
Current Energy .... -495.115806369 Eh
|
|
Current gradient norm .... 0.002090454 Eh/bohr
|
|
Maximum allowed component of the step .... 0.300
|
|
Current trust radius .... 0.700
|
|
Updating the Hessian (BFGS) .... done
|
|
Forming the augmented Hessian .... done
|
|
Diagonalizing the augmented Hessian .... done
|
|
Last element of RFO vector .... 0.999797277
|
|
Lowest eigenvalues of augmented Hessian:
|
|
-0.000008830 0.004869398 0.014062354 0.016609679 0.023028252
|
|
Length of the computed step .... 0.020138742
|
|
The final length of the internal step .... 0.020138742
|
|
Converting the step to Cartesian space:
|
|
Initial RMS(Int)= 0.0023900289
|
|
Transforming coordinates:
|
|
Iter 0: RMS(Cart)= 0.0027083218 RMS(Int)= 0.7456530844
|
|
done
|
|
Storing new coordinates .... done
|
|
The predicted energy change is .... -0.000004417
|
|
Previously predicted energy change .... -0.000049403
|
|
Actually observed energy change .... -0.000054802
|
|
Ratio of predicted to observed change .... 1.109267323
|
|
New trust radius .... 0.700000000
|
|
|
|
.--------------------.
|
|
----------------------|Geometry convergence|-------------------------
|
|
Item value Tolerance Converged
|
|
---------------------------------------------------------------------
|
|
Energy change -0.0000548016 0.0000050000 NO
|
|
RMS gradient 0.0002000042 0.0001000000 NO
|
|
MAX gradient 0.0008322348 0.0003000000 NO
|
|
RMS step 0.0023900289 0.0020000000 NO
|
|
MAX step 0.0138344771 0.0040000000 NO
|
|
-------------------------------------------------------------------------
|
|
........................................................
|
|
Max(Bonds) 0.0007 Max(Angles) 0.08
|
|
Max(Dihed) 0.79 Max(Improp) 0.00
|
|
---------------------------------------------------------------------
|
|
|
|
The optimization has not yet converged - more geometry cycles are needed
|
|
|
|
|
|
---------------------------------------------------------------------------
|
|
Redundant Internal Coordinates
|
|
(Angstroem and degrees)
|
|
|
|
Definition Value dE/dq Step New-Value
|
|
----------------------------------------------------------------------------
|
|
1. B(C 1,O 0) 1.3493 -0.000832 0.0007 1.3500
|
|
2. B(C 2,C 1) 1.4043 0.000124 -0.0001 1.4042
|
|
3. B(C 3,C 2) 1.4004 0.000193 -0.0001 1.4003
|
|
4. B(C 4,C 3) 1.4088 0.000162 -0.0002 1.4086
|
|
5. B(C 5,C 4) 1.4756 0.000016 -0.0000 1.4756
|
|
6. B(O 6,C 5) 1.2230 -0.000236 0.0001 1.2231
|
|
7. B(C 7,C 4) 1.4157 0.000131 -0.0001 1.4156
|
|
8. B(C 8,C 7) 1.3891 0.000134 -0.0001 1.3890
|
|
9. B(C 8,C 1) 1.4268 0.000102 -0.0000 1.4267
|
|
10. B(O 9,C 8) 1.3699 -0.000770 0.0006 1.3705
|
|
11. B(H 10,O 0) 0.9812 -0.000071 0.0000 0.9812
|
|
12. B(H 11,C 2) 1.0994 0.000004 -0.0000 1.0994
|
|
13. B(H 12,C 3) 1.1016 0.000010 -0.0000 1.1016
|
|
14. B(H 13,C 5) 1.1329 0.000033 0.0000 1.1329
|
|
15. B(H 14,C 7) 1.1026 0.000029 -0.0000 1.1025
|
|
16. B(H 15,O 9) 0.9742 -0.000179 0.0002 0.9743
|
|
17. A(C 1,O 0,H 10) 106.50 -0.000576 0.08 106.58
|
|
18. A(O 0,C 1,C 2) 120.95 -0.000046 -0.00 120.94
|
|
19. A(C 2,C 1,C 8) 119.66 -0.000166 0.02 119.68
|
|
20. A(O 0,C 1,C 8) 119.39 0.000212 -0.02 119.38
|
|
21. A(C 1,C 2,C 3) 119.75 -0.000016 0.01 119.76
|
|
22. A(C 3,C 2,H 11) 121.87 -0.000029 -0.01 121.86
|
|
23. A(C 1,C 2,H 11) 118.38 0.000045 0.00 118.38
|
|
24. A(C 2,C 3,C 4) 120.57 0.000026 -0.01 120.57
|
|
25. A(C 4,C 3,H 12) 119.30 -0.000063 0.02 119.32
|
|
26. A(C 2,C 3,H 12) 120.12 0.000038 -0.01 120.11
|
|
27. A(C 5,C 4,C 7) 119.33 0.000008 -0.01 119.32
|
|
28. A(C 3,C 4,C 7) 119.86 0.000110 -0.01 119.84
|
|
29. A(C 3,C 4,C 5) 120.81 -0.000118 0.02 120.83
|
|
30. A(O 6,C 5,H 13) 121.12 0.000061 -0.01 121.11
|
|
31. A(C 4,C 5,O 6) 124.78 -0.000415 0.06 124.84
|
|
32. A(C 4,C 5,H 13) 114.10 0.000354 -0.04 114.06
|
|
33. A(C 8,C 7,H 14) 122.20 0.000230 -0.02 122.18
|
|
34. A(C 4,C 7,H 14) 118.10 0.000069 -0.02 118.08
|
|
35. A(C 4,C 7,C 8) 119.70 -0.000300 0.05 119.74
|
|
36. A(C 7,C 8,O 9) 125.76 0.000071 -0.00 125.76
|
|
37. A(C 1,C 8,O 9) 113.78 -0.000417 0.05 113.83
|
|
38. A(C 1,C 8,C 7) 120.46 0.000346 -0.05 120.41
|
|
39. A(C 8,O 9,H 15) 109.83 0.000238 -0.05 109.79
|
|
40. D(C 2,C 1,O 0,H 10) 179.98 0.000006 -0.05 179.94
|
|
41. D(C 8,C 1,O 0,H 10) -0.08 -0.000008 -0.04 -0.11
|
|
42. D(H 11,C 2,C 1,C 8) -179.82 0.000052 -0.11 -179.92
|
|
43. D(C 3,C 2,C 1,O 0) -179.83 0.000042 -0.14 -179.97
|
|
44. D(H 11,C 2,C 1,O 0) 0.12 0.000038 -0.10 0.03
|
|
45. D(C 3,C 2,C 1,C 8) 0.23 0.000056 -0.14 0.09
|
|
46. D(C 4,C 3,C 2,C 1) -0.05 -0.000009 0.03 -0.02
|
|
47. D(H 12,C 3,C 2,H 11) 0.04 0.000002 -0.03 0.01
|
|
48. D(C 4,C 3,C 2,H 11) 180.00 -0.000005 -0.01 179.98
|
|
49. D(H 12,C 3,C 2,C 1) 179.99 -0.000002 0.01 180.00
|
|
50. D(C 7,C 4,C 3,C 2) -0.06 -0.000019 0.05 -0.00
|
|
51. D(C 5,C 4,C 3,H 12) -0.19 -0.000043 0.09 -0.10
|
|
52. D(C 7,C 4,C 3,H 12) 179.90 -0.000026 0.06 179.97
|
|
53. D(C 5,C 4,C 3,C 2) 179.85 -0.000036 0.08 179.93
|
|
54. D(H 13,C 5,C 4,C 7) -179.93 0.000089 -0.04 -179.96
|
|
55. D(H 13,C 5,C 4,C 3) 0.17 0.000107 -0.07 0.10
|
|
56. D(O 6,C 5,C 4,C 7) -0.07 -0.000116 0.06 -0.01
|
|
57. D(O 6,C 5,C 4,C 3) -179.98 -0.000098 0.03 -179.94
|
|
58. D(H 14,C 7,C 4,C 5) 0.06 -0.000005 -0.00 0.06
|
|
59. D(H 14,C 7,C 4,C 3) 179.97 -0.000022 0.02 179.99
|
|
60. D(C 8,C 7,C 4,C 5) -179.93 0.000015 -0.04 -179.96
|
|
61. D(C 8,C 7,C 4,C 3) -0.02 -0.000003 -0.01 -0.03
|
|
62. D(O 9,C 8,C 7,H 14) 0.03 -0.000011 -0.03 0.01
|
|
63. D(O 9,C 8,C 7,C 4) -179.98 -0.000032 0.01 -179.97
|
|
64. D(C 1,C 8,C 7,H 14) -179.78 0.000072 -0.14 -179.93
|
|
65. D(C 1,C 8,C 7,C 4) 0.20 0.000052 -0.11 0.09
|
|
66. D(O 9,C 8,C 1,C 2) 179.85 -0.000006 0.07 179.92
|
|
67. D(O 9,C 8,C 1,O 0) -0.09 0.000008 0.06 -0.02
|
|
68. D(C 7,C 8,C 1,C 2) -0.31 -0.000079 0.19 -0.12
|
|
69. D(C 7,C 8,C 1,O 0) 179.75 -0.000065 0.18 179.93
|
|
70. D(H 15,O 9,C 8,C 1) 178.99 -0.000111 0.79 179.79
|
|
71. D(H 15,O 9,C 8,C 7) -0.84 -0.000033 0.68 -0.16
|
|
----------------------------------------------------------------------------
|
|
|
|
Geometry step timings:
|
|
Preparation and reading OPT file: 0.000 s ( 0.957 %)
|
|
Internal coordinates : 0.000 s ( 1.027 %)
|
|
B/P matrices and projection : 0.001 s (31.552 %)
|
|
Hessian update/contruction : 0.000 s ( 9.848 %)
|
|
Making the step : 0.001 s (24.504 %)
|
|
Converting the step to Cartesian: 0.000 s ( 0.700 %)
|
|
Storing new data : 0.000 s ( 0.397 %)
|
|
Checking convergence : 0.000 s ( 0.607 %)
|
|
Final printing : 0.001 s (30.362 %)
|
|
Total time : 0.004 s
|
|
|
|
Time for energy+gradient : 4.194 s
|
|
Time for complete geometry iter : 4.808 s
|
|
|
|
*************************************************************
|
|
* GEOMETRY OPTIMIZATION CYCLE 12 *
|
|
*************************************************************
|
|
---------------------------------
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
|
---------------------------------
|
|
O -2.901136 -0.516651 0.016031
|
|
C -1.554790 -0.417059 0.018747
|
|
C -0.746293 -1.561461 0.110601
|
|
C 0.647746 -1.429270 0.112007
|
|
C 1.246765 -0.157607 0.021492
|
|
C 2.715124 -0.011381 0.024055
|
|
O 3.311363 1.053985 -0.049892
|
|
C 0.435068 0.998410 -0.071920
|
|
C -0.948096 0.870896 -0.074288
|
|
O -1.847213 1.901658 -0.159733
|
|
H -3.249412 0.398018 -0.054136
|
|
H -1.236188 -2.543246 0.180013
|
|
H 1.287608 -2.323155 0.183782
|
|
H 3.276741 -0.992230 0.101503
|
|
H 0.934472 1.978911 -0.141259
|
|
H -1.371760 2.750183 -0.217001
|
|
|
|
----------------------------
|
|
CARTESIAN COORDINATES (A.U.)
|
|
----------------------------
|
|
NO LB ZA FRAG MASS X Y Z
|
|
0 O 8.0000 0 15.999 -5.482353 -0.976330 0.030294
|
|
1 C 6.0000 0 12.011 -2.938128 -0.788127 0.035427
|
|
2 C 6.0000 0 12.011 -1.410289 -2.950734 0.209005
|
|
3 C 6.0000 0 12.011 1.224063 -2.700930 0.211663
|
|
4 C 6.0000 0 12.011 2.356044 -0.297833 0.040614
|
|
5 C 6.0000 0 12.011 5.130841 -0.021507 0.045457
|
|
6 O 8.0000 0 15.999 6.257568 1.991743 -0.094282
|
|
7 C 6.0000 0 12.011 0.822159 1.886722 -0.135910
|
|
8 C 6.0000 0 12.011 -1.791642 1.645754 -0.140385
|
|
9 O 8.0000 0 15.999 -3.490727 3.593613 -0.301851
|
|
10 H 1.0000 0 1.008 -6.140499 0.752145 -0.102302
|
|
11 H 1.0000 0 1.008 -2.336057 -4.806039 0.340175
|
|
12 H 1.0000 0 1.008 2.433227 -4.390127 0.347298
|
|
13 H 1.0000 0 1.008 6.192143 -1.875042 0.191813
|
|
14 H 1.0000 0 1.008 1.765897 3.739600 -0.266941
|
|
15 H 1.0000 0 1.008 -2.592250 5.197093 -0.410072
|
|
|
|
--------------------------------
|
|
INTERNAL COORDINATES (ANGSTROEM)
|
|
--------------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 1.350027001570 0.00000000 0.00000000
|
|
C 2 1 0 1.404194772302 120.94482111 0.00000000
|
|
C 3 2 1 1.400293138068 119.75752696 180.03628474
|
|
C 4 3 2 1.408596894799 120.56532807 359.97437006
|
|
C 5 4 3 1.475624346022 120.83148434 179.92760362
|
|
O 6 5 4 1.223099831312 124.84030262 180.05744143
|
|
C 5 4 3 1.415610466395 119.84370544 0.00000000
|
|
C 8 5 4 1.389031210565 119.74324305 359.97218087
|
|
O 9 8 5 1.370468181441 125.75741538 180.03309372
|
|
H 1 2 3 0.981244045503 106.57937406 179.93950284
|
|
H 3 2 1 1.099416596024 118.38259051 0.02613551
|
|
H 4 3 2 1.101637621940 120.11253334 180.00230312
|
|
H 6 5 4 1.132905851266 114.05511191 0.10240829
|
|
H 8 5 4 1.102539986473 118.07699507 179.99156834
|
|
H 10 9 8 0.974336055170 109.78710686 359.84139294
|
|
|
|
---------------------------
|
|
INTERNAL COORDINATES (A.U.)
|
|
---------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 2.551181306367 0.00000000 0.00000000
|
|
C 2 1 0 2.653543558334 120.94482111 0.00000000
|
|
C 3 2 1 2.646170538157 119.75752696 180.03628474
|
|
C 4 3 2 2.661862364261 120.56532807 359.97437006
|
|
C 5 4 3 2.788525890528 120.83148434 179.92760362
|
|
O 6 5 4 2.311323715624 124.84030262 180.05744143
|
|
C 5 4 3 2.675116093799 119.84370544 0.00000000
|
|
C 8 5 4 2.624888579437 119.74324305 359.97218087
|
|
O 9 8 5 2.589809538176 125.75741538 180.03309372
|
|
H 1 2 3 1.854282516541 106.57937406 179.93950284
|
|
H 3 2 1 2.077596273574 118.38259051 0.02613551
|
|
H 4 3 2 2.081793404291 120.11253334 180.00230312
|
|
H 6 5 4 2.140881794410 114.05511191 0.10240829
|
|
H 8 5 4 2.083498626131 118.07699507 179.99156834
|
|
H 10 9 8 1.841228306677 109.78710686 359.84139294
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
___
|
|
/ \ - P O W E R E D B Y -
|
|
/ \
|
|
| | | _ _ __ _____ __ __
|
|
| | | | | | | / \ | _ \ | | / |
|
|
\ \/ | | | | / \ | | | | | | / /
|
|
/ \ \ | |__| | / /\ \ | |_| | | |/ /
|
|
| | | | __ | / /__\ \ | / | \
|
|
| | | | | | | | __ | | \ | |\ \
|
|
\ / | | | | | | | | | |\ \ | | \ \
|
|
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
|
|
|
|
- O R C A' S B I G F R I E N D -
|
|
&
|
|
- I N T E G R A L F E E D E R -
|
|
|
|
v1 FN, 2020, v2 2021, v3 2022-2024
|
|
------------------------------------------------------------------------------
|
|
|
|
|
|
----------------------
|
|
SHARK INTEGRAL PACKAGE
|
|
----------------------
|
|
|
|
Number of atoms ... 16
|
|
Number of basis functions ... 170
|
|
Number of shells ... 78
|
|
Maximum angular momentum ... 2
|
|
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 ... 556
|
|
# of shells in Aux-J ... 180
|
|
Maximum angular momentum in Aux-J ... 4
|
|
Auxiliary J/K fitting basis ... NOT available
|
|
Auxiliary Correlation fitting basis ... NOT available
|
|
Auxiliary 'external' fitting basis ... NOT available
|
|
|
|
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 78
|
|
=> 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 ... 3081
|
|
Shell pairs after pre-screening ... 2786
|
|
Total number of primitive shell pairs ... 11473
|
|
Primitive shell pairs kept ... 7468
|
|
la=0 lb=0: 813 shell pairs
|
|
la=1 lb=0: 996 shell pairs
|
|
la=1 lb=1: 325 shell pairs
|
|
la=2 lb=0: 369 shell pairs
|
|
la=2 lb=1: 234 shell pairs
|
|
la=2 lb=2: 49 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 170 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 7.19
|
|
MB left = 4088.81
|
|
MB needed = 0.44
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 487.794493164343 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 2.288e-04
|
|
Time for diagonalization ... 0.002 sec
|
|
Threshold for overlap eigenvalues ... 1.000e-07
|
|
Number of eigenvalues below threshold ... 0
|
|
Time for construction of square roots ... 0.001 sec
|
|
Total time needed ... 0.003 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
|
|
|
|
Total number of grid points ... 79630
|
|
Total number of batches ... 1253
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 4977
|
|
Grids setup in 0.2 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 0.3 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 21.6 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
Occupation numbers will be reassigned to an Aufbau configuration
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
Finished Guess after 0.4 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 9.9 MB
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
----------------------------------------D-I-I-S--------------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
|
|
-------------------------------------------------------------------------------------------
|
|
*** Starting incremental Fock matrix formation ***
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
1 -495.0989087086957170 0.00e+00 4.55e-04 5.08e-03 2.01e-04 0.1
|
|
*** Restarting incremental Fock matrix formation ***
|
|
2 -495.0989311340155155 -2.24e-05 1.49e-04 1.48e-03 1.67e-04 0.1
|
|
3 -495.0989323453787847 -1.21e-06 8.02e-05 5.42e-04 9.32e-05 0.1
|
|
4 -495.0989318058112758 5.40e-07 6.63e-05 5.22e-04 1.60e-04 0.1
|
|
5 -495.0989325807403247 -7.75e-07 2.15e-05 1.28e-04 2.54e-05 0.1
|
|
6 -495.0989324979559569 8.28e-08 1.55e-05 8.77e-05 5.11e-05 0.1
|
|
7 -495.0989326007414775 -1.03e-07 3.97e-06 2.37e-05 3.96e-06 0.1
|
|
8 -495.0989325991606620 1.58e-09 2.56e-06 1.74e-05 9.10e-06 0.1
|
|
**** Energy Check signals convergence ****
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 8 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -495.09893260373860 Eh -13472.32688 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 487.79449316434261 Eh 13273.56297 eV
|
|
Electronic Energy : -982.89342576808122 Eh -26745.88985 eV
|
|
One Electron Energy: -1641.68753869710940 Eh -44672.58904 eV
|
|
Two Electron Energy: 658.79411292902819 Eh 17926.69919 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -985.76365435139473 Eh -26823.99274 eV
|
|
Kinetic Energy : 490.66472174765607 Eh 13351.66586 eV
|
|
Virial Ratio : 2.00903715033820
|
|
|
|
DFT components:
|
|
N(Alpha) : 36.000004318813 electrons
|
|
N(Beta) : 36.000004318813 electrons
|
|
N(Total) : 72.000008637627 electrons
|
|
E(X) : -62.860565680381 Eh
|
|
E(C) : -2.433047843108 Eh
|
|
E(XC) : -65.293613523489 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... -1.5808e-09 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 1.7377e-05 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 2.5583e-06 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 2.9951e-03 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 9.1033e-06 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 1.9783e-05 Tolerance : 1.0000e-05
|
|
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 1 sec
|
|
Finished LeanSCF after 1.0 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 10.3 MB
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
DFT DISPERSION CORRECTION
|
|
|
|
DFTD4 V3.4.0
|
|
-------------------------------------------------------------------------------
|
|
------------------------- ----------------
|
|
Dispersion correction -0.016879614
|
|
------------------------- ----------------
|
|
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -495.115812217911
|
|
------------------------- --------------------
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
ORCA SCF GRADIENT CALCULATION
|
|
------------------------------------------------------------------------------
|
|
|
|
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
|
|
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
|
|
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
|
|
XC gradient ... done ( 0.3 sec)
|
|
Dispersion correction ... done ( 0.0 sec)
|
|
|
|
-------------------
|
|
DISPERSION GRADIENT
|
|
-------------------
|
|
|
|
1 O : -0.000389039 -0.000081845 0.000003250
|
|
2 C : -0.000272505 -0.000072784 0.000003302
|
|
3 C : -0.000128593 -0.000358316 0.000025781
|
|
4 C : 0.000108134 -0.000343477 0.000026514
|
|
5 C : 0.000273549 -0.000039023 0.000005112
|
|
6 C : 0.000390892 0.000006043 0.000002936
|
|
7 O : 0.000321540 0.000127211 -0.000006625
|
|
8 C : 0.000079417 0.000244752 -0.000017882
|
|
9 C : -0.000222620 0.000202050 -0.000017194
|
|
10 O : -0.000210624 0.000333106 -0.000027016
|
|
11 H : -0.000077002 -0.000001345 -0.000000461
|
|
12 H : -0.000045981 -0.000114467 0.000008198
|
|
13 H : 0.000039961 -0.000123193 0.000009514
|
|
14 H : 0.000111623 -0.000001363 0.000001069
|
|
15 H : 0.000054746 0.000119036 -0.000008498
|
|
16 H : -0.000033500 0.000103617 -0.000008001
|
|
|
|
Difference to translation invariance:
|
|
: 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: -0.0000000000 -0.0000000000 0.0000000000
|
|
|
|
Norm of the Dispersion gradient ... 0.0011204421
|
|
RMS gradient ... 0.0001617219
|
|
MAX gradient ... 0.0003908917
|
|
|
|
------------------
|
|
CARTESIAN GRADIENT
|
|
------------------
|
|
|
|
1 O : 0.000108049 -0.000217066 -0.000009105
|
|
2 C : -0.000590744 0.000180481 0.000056280
|
|
3 C : -0.000042257 -0.000035296 -0.000006740
|
|
4 C : 0.000085958 -0.000070534 0.000054604
|
|
5 C : -0.000091744 0.000051325 -0.000088776
|
|
6 C : 0.000006706 -0.000157809 0.000133177
|
|
7 O : -0.000070291 0.000001152 -0.000030390
|
|
8 C : -0.000009564 0.000308663 0.000007811
|
|
9 C : 0.000125619 0.000072996 -0.000095055
|
|
10 O : 0.000237122 -0.000236327 0.000003096
|
|
11 H : 0.000114024 0.000092410 0.000024192
|
|
12 H : 0.000049068 -0.000030372 -0.000020377
|
|
13 H : 0.000022463 0.000011296 -0.000019581
|
|
14 H : 0.000110301 0.000030122 -0.000035441
|
|
15 H : 0.000060544 -0.000032041 0.000020137
|
|
16 H : -0.000115255 0.000031000 0.000006171
|
|
|
|
Difference to translation invariance:
|
|
: 0.0000000000 -0.0000000000 -0.0000000000
|
|
|
|
Difference to rotation invariance:
|
|
: 0.0000681293 -0.0000902235 0.0001176158
|
|
|
|
Norm of the Cartesian gradient ... 0.0009098097
|
|
RMS gradient ... 0.0001313197
|
|
MAX gradient ... 0.0005907442
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF gradient time .... 0.427 sec
|
|
|
|
Densities .... 0.000 sec ( 0.1%)
|
|
One electron gradient .... 0.026 sec ( 6.1%)
|
|
RI-J Coulomb gradient .... 0.112 sec ( 26.3%)
|
|
XC gradient .... 0.258 sec ( 60.3%)
|
|
|
|
Maximum memory used throughout the entire SCFGRAD-calculation: 29.6 MB
|
|
------------------------------------------------------------------------------
|
|
ORCA GEOMETRY RELAXATION STEP
|
|
------------------------------------------------------------------------------
|
|
|
|
Reading the OPT-File .... done
|
|
Getting information on internals .... done
|
|
Copying old internal coords+grads .... done
|
|
Making the new internal coordinates .... (2022 redundants) done
|
|
Validating the new internal coordinates .... (2022 redundants) done
|
|
Calculating the B-matrix .... done
|
|
Calculating the G,G- and P matrices .... done
|
|
Transforming gradient to internals .... done
|
|
Projecting the internal gradient .... done
|
|
Number of atoms .... 16
|
|
Number of internal coordinates .... 71
|
|
Current Energy .... -495.115812218 Eh
|
|
Current gradient norm .... 0.000909810 Eh/bohr
|
|
Maximum allowed component of the step .... 0.300
|
|
Current trust radius .... 0.700
|
|
Updating the Hessian (BFGS) .... done
|
|
Forming the augmented Hessian .... done
|
|
Diagonalizing the augmented Hessian .... done
|
|
Last element of RFO vector .... 0.999978183
|
|
Lowest eigenvalues of augmented Hessian:
|
|
-0.000002401 0.005034700 0.014065991 0.016866535 0.022666514
|
|
Length of the computed step .... 0.006605759
|
|
The final length of the internal step .... 0.006605759
|
|
Converting the step to Cartesian space:
|
|
Initial RMS(Int)= 0.0007839593
|
|
Transforming coordinates:
|
|
Iter 0: RMS(Cart)= 0.0011578891 RMS(Int)= 1.8262967676
|
|
done
|
|
Storing new coordinates .... done
|
|
The predicted energy change is .... -0.000001201
|
|
Previously predicted energy change .... -0.000004417
|
|
Actually observed energy change .... -0.000005848
|
|
Ratio of predicted to observed change .... 1.324088958
|
|
New trust radius .... 0.700000000
|
|
|
|
.--------------------.
|
|
----------------------|Geometry convergence|-------------------------
|
|
Item value Tolerance Converged
|
|
---------------------------------------------------------------------
|
|
Energy change -0.0000058484 0.0000050000 NO
|
|
RMS gradient 0.0000864563 0.0001000000 YES
|
|
MAX gradient 0.0002592046 0.0003000000 YES
|
|
RMS step 0.0007839593 0.0020000000 YES
|
|
MAX step 0.0030768087 0.0040000000 YES
|
|
-------------------------------------------------------------------------
|
|
........................................................
|
|
Max(Bonds) 0.0003 Max(Angles) 0.06
|
|
Max(Dihed) 0.18 Max(Improp) 0.00
|
|
---------------------------------------------------------------------
|
|
|
|
Everything but the energy has converged. However, the energy
|
|
appears to be close enough to convergence to make sure that the
|
|
final evaluation at the new geometry represents the equilibrium energy.
|
|
Convergence will therefore be signaled now
|
|
|
|
|
|
***********************HURRAY********************
|
|
*** THE OPTIMIZATION HAS CONVERGED ***
|
|
*************************************************
|
|
|
|
|
|
---------------------------------------------------------------------------
|
|
Redundant Internal Coordinates
|
|
|
|
--- Optimized Parameters ---
|
|
(Angstroem and degrees)
|
|
|
|
Definition OldVal dE/dq Step FinalVal
|
|
----------------------------------------------------------------------------
|
|
1. B(C 1,O 0) 1.3500 -0.000212 0.0003 1.3504
|
|
2. B(C 2,C 1) 1.4042 0.000122 -0.0001 1.4041
|
|
3. B(C 3,C 2) 1.4003 0.000090 -0.0001 1.4002
|
|
4. B(C 4,C 3) 1.4086 0.000033 -0.0000 1.4085
|
|
5. B(C 5,C 4) 1.4756 0.000034 -0.0001 1.4756
|
|
6. B(O 6,C 5) 1.2231 -0.000033 -0.0000 1.2231
|
|
7. B(C 7,C 4) 1.4156 0.000083 -0.0001 1.4155
|
|
8. B(C 8,C 7) 1.3890 0.000036 -0.0001 1.3890
|
|
9. B(C 8,C 1) 1.4267 0.000140 -0.0001 1.4266
|
|
10. B(O 9,C 8) 1.3705 -0.000235 0.0003 1.3708
|
|
11. B(H 10,O 0) 0.9812 0.000046 -0.0001 0.9811
|
|
12. B(H 11,C 2) 1.0994 0.000004 -0.0000 1.0994
|
|
13. B(H 12,C 3) 1.1016 0.000002 0.0000 1.1016
|
|
14. B(H 13,C 5) 1.1329 0.000028 -0.0000 1.1329
|
|
15. B(H 14,C 7) 1.1025 -0.000002 0.0000 1.1026
|
|
16. B(H 15,O 9) 0.9743 -0.000028 0.0000 0.9744
|
|
17. A(C 1,O 0,H 10) 106.58 -0.000259 0.06 106.64
|
|
18. A(O 0,C 1,C 2) 120.94 0.000013 -0.01 120.94
|
|
19. A(C 2,C 1,C 8) 119.68 -0.000119 0.03 119.70
|
|
20. A(O 0,C 1,C 8) 119.38 0.000106 -0.02 119.36
|
|
21. A(C 1,C 2,C 3) 119.76 0.000005 -0.00 119.76
|
|
22. A(C 3,C 2,H 11) 121.86 -0.000060 0.01 121.87
|
|
23. A(C 1,C 2,H 11) 118.38 0.000054 -0.01 118.37
|
|
24. A(C 2,C 3,C 4) 120.57 0.000011 -0.00 120.56
|
|
25. A(C 4,C 3,H 12) 119.32 -0.000030 0.01 119.33
|
|
26. A(C 2,C 3,H 12) 120.11 0.000020 -0.01 120.11
|
|
27. A(C 5,C 4,C 7) 119.32 -0.000033 0.00 119.33
|
|
28. A(C 3,C 4,C 7) 119.84 0.000079 -0.02 119.83
|
|
29. A(C 3,C 4,C 5) 120.83 -0.000046 0.01 120.84
|
|
30. A(O 6,C 5,H 13) 121.10 -0.000031 0.01 121.11
|
|
31. A(C 4,C 5,O 6) 124.84 -0.000174 0.05 124.89
|
|
32. A(C 4,C 5,H 13) 114.06 0.000205 -0.05 114.00
|
|
33. A(C 8,C 7,H 14) 122.18 0.000146 -0.03 122.14
|
|
34. A(C 4,C 7,H 14) 118.08 -0.000001 -0.00 118.08
|
|
35. A(C 4,C 7,C 8) 119.74 -0.000145 0.04 119.78
|
|
36. A(C 7,C 8,O 9) 125.76 0.000072 -0.01 125.75
|
|
37. A(C 1,C 8,O 9) 113.83 -0.000241 0.05 113.88
|
|
38. A(C 1,C 8,C 7) 120.41 0.000168 -0.04 120.37
|
|
39. A(C 8,O 9,H 15) 109.79 0.000211 -0.06 109.73
|
|
40. D(C 2,C 1,O 0,H 10) 179.94 -0.000023 0.04 179.98
|
|
41. D(C 8,C 1,O 0,H 10) -0.11 -0.000035 0.07 -0.05
|
|
42. D(H 11,C 2,C 1,C 8) -179.92 0.000021 -0.07 -180.00
|
|
43. D(C 3,C 2,C 1,O 0) -179.96 0.000010 -0.05 -180.01
|
|
44. D(H 11,C 2,C 1,O 0) 0.03 0.000010 -0.04 -0.02
|
|
45. D(C 3,C 2,C 1,C 8) 0.09 0.000021 -0.08 0.01
|
|
46. D(C 4,C 3,C 2,C 1) -0.03 -0.000005 0.02 -0.01
|
|
47. D(H 12,C 3,C 2,H 11) 0.01 0.000001 -0.01 0.00
|
|
48. D(C 4,C 3,C 2,H 11) 179.98 -0.000005 0.01 180.00
|
|
49. D(H 12,C 3,C 2,C 1) -180.00 0.000001 -0.00 -180.00
|
|
50. D(C 7,C 4,C 3,C 2) -0.01 -0.000003 0.01 0.01
|
|
51. D(C 5,C 4,C 3,H 12) -0.10 -0.000020 0.07 -0.03
|
|
52. D(C 7,C 4,C 3,H 12) 179.97 -0.000009 0.03 180.00
|
|
53. D(C 5,C 4,C 3,C 2) 179.93 -0.000013 0.05 179.98
|
|
54. D(H 13,C 5,C 4,C 7) -179.96 0.000030 -0.03 -179.99
|
|
55. D(H 13,C 5,C 4,C 3) 0.10 0.000040 -0.06 0.04
|
|
56. D(O 6,C 5,C 4,C 7) -0.01 -0.000037 0.03 0.02
|
|
57. D(O 6,C 5,C 4,C 3) -179.94 -0.000027 -0.01 -179.95
|
|
58. D(H 14,C 7,C 4,C 5) 0.06 0.000005 -0.02 0.04
|
|
59. D(H 14,C 7,C 4,C 3) 179.99 -0.000005 0.02 180.01
|
|
60. D(C 8,C 7,C 4,C 5) -179.96 0.000004 -0.02 -179.98
|
|
61. D(C 8,C 7,C 4,C 3) -0.03 -0.000006 0.02 -0.01
|
|
62. D(O 9,C 8,C 7,H 14) 0.01 0.000004 -0.01 0.00
|
|
63. D(O 9,C 8,C 7,C 4) -179.97 0.000004 -0.01 -179.98
|
|
64. D(C 1,C 8,C 7,H 14) -179.93 0.000021 -0.08 -180.01
|
|
65. D(C 1,C 8,C 7,C 4) 0.09 0.000022 -0.08 0.01
|
|
66. D(O 9,C 8,C 1,C 2) 179.93 -0.000014 0.05 179.98
|
|
67. D(O 9,C 8,C 1,O 0) -0.02 -0.000003 0.02 0.00
|
|
68. D(C 7,C 8,C 1,C 2) -0.12 -0.000030 0.11 -0.01
|
|
69. D(C 7,C 8,C 1,O 0) 179.93 -0.000019 0.08 180.01
|
|
70. D(H 15,O 9,C 8,C 1) 179.79 -0.000015 0.18 179.96
|
|
71. D(H 15,O 9,C 8,C 7) -0.16 0.000002 0.11 -0.05
|
|
----------------------------------------------------------------------------
|
|
|
|
Geometry step timings:
|
|
Preparation and reading OPT file: 0.000 s ( 0.298 %)
|
|
Internal coordinates : 0.000 s ( 0.298 %)
|
|
B/P matrices and projection : 0.000 s ( 7.431 %)
|
|
Hessian update/contruction : 0.000 s ( 3.020 %)
|
|
Making the step : 0.000 s ( 7.332 %)
|
|
Converting the step to Cartesian: 0.000 s ( 0.616 %)
|
|
Storing new data : 0.000 s ( 0.318 %)
|
|
Checking convergence : 0.000 s ( 0.497 %)
|
|
Final printing : 0.004 s (80.191 %)
|
|
Total time : 0.005 s
|
|
*******************************************************
|
|
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
|
|
*** (AFTER 12 CYCLES) ***
|
|
*******************************************************
|
|
---------------------------------
|
|
CARTESIAN COORDINATES (ANGSTROEM)
|
|
---------------------------------
|
|
O -2.901107 -0.516925 0.014877
|
|
C -1.554445 -0.417131 0.018622
|
|
C -0.746054 -1.561417 0.110896
|
|
C 0.647893 -1.429232 0.112303
|
|
C 1.246837 -0.157587 0.021780
|
|
C 2.715112 -0.011057 0.023231
|
|
O 3.311932 1.053959 -0.050869
|
|
C 0.434785 0.998108 -0.071372
|
|
C -0.948367 0.871045 -0.073112
|
|
O -1.847214 1.902543 -0.158109
|
|
H -3.250413 0.397192 -0.055969
|
|
H -1.236161 -2.543073 0.180493
|
|
H 1.287639 -2.323170 0.184463
|
|
H 3.276076 -0.992237 0.101080
|
|
H 0.933887 1.978757 -0.141086
|
|
H -1.370400 2.750226 -0.217228
|
|
|
|
----------------------------
|
|
CARTESIAN COORDINATES (A.U.)
|
|
----------------------------
|
|
NO LB ZA FRAG MASS X Y Z
|
|
0 O 8.0000 0 15.999 -5.482298 -0.976847 0.028114
|
|
1 C 6.0000 0 12.011 -2.937475 -0.788263 0.035191
|
|
2 C 6.0000 0 12.011 -1.409837 -2.950650 0.209562
|
|
3 C 6.0000 0 12.011 1.224341 -2.700857 0.212222
|
|
4 C 6.0000 0 12.011 2.356181 -0.297796 0.041159
|
|
5 C 6.0000 0 12.011 5.130818 -0.020895 0.043901
|
|
6 O 8.0000 0 15.999 6.258644 1.991693 -0.096128
|
|
7 C 6.0000 0 12.011 0.821625 1.886150 -0.134874
|
|
8 C 6.0000 0 12.011 -1.792154 1.646036 -0.138161
|
|
9 O 8.0000 0 15.999 -3.490729 3.595286 -0.298782
|
|
10 H 1.0000 0 1.008 -6.142391 0.750585 -0.105766
|
|
11 H 1.0000 0 1.008 -2.336006 -4.805712 0.341082
|
|
12 H 1.0000 0 1.008 2.433286 -4.390156 0.348584
|
|
13 H 1.0000 0 1.008 6.190886 -1.875057 0.191013
|
|
14 H 1.0000 0 1.008 1.764790 3.739309 -0.266614
|
|
15 H 1.0000 0 1.008 -2.589681 5.197174 -0.410501
|
|
|
|
--------------------------------
|
|
INTERNAL COORDINATES (ANGSTROEM)
|
|
--------------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 1.350359726431 0.00000000 0.00000000
|
|
C 2 1 0 1.404065726520 120.93912251 0.00000000
|
|
C 3 2 1 1.400201045621 119.75597883 179.98545358
|
|
C 4 3 2 1.408548742333 120.56298937 0.00000000
|
|
C 5 4 3 1.475569092722 120.84432707 179.97674258
|
|
O 6 5 4 1.223087522491 124.88697750 180.05157638
|
|
C 5 4 3 1.415533489269 119.82655101 0.00000000
|
|
C 8 5 4 1.388977652475 119.77935064 0.00000000
|
|
O 9 8 5 1.370817144712 125.74606606 180.02252978
|
|
H 1 2 3 0.981144731373 106.64202614 179.97569285
|
|
H 3 2 1 1.099408194431 118.37157076 0.00000000
|
|
H 4 3 2 1.101639105793 120.10516393 179.99957458
|
|
H 6 5 4 1.132896841593 114.00231846 0.03782138
|
|
H 8 5 4 1.102558596411 118.07572003 180.01201523
|
|
H 10 9 8 0.974377840114 109.72593277 359.95039372
|
|
|
|
---------------------------
|
|
INTERNAL COORDINATES (A.U.)
|
|
---------------------------
|
|
O 0 0 0 0.000000000000 0.00000000 0.00000000
|
|
C 1 0 0 2.551810065232 0.00000000 0.00000000
|
|
C 2 1 0 2.653299697147 120.93912251 0.00000000
|
|
C 3 2 1 2.645996508653 119.75597883 179.98545358
|
|
C 4 3 2 2.661771369289 120.56298937 0.00000000
|
|
C 5 4 3 2.788421476923 120.84432707 179.97674258
|
|
O 6 5 4 2.311300455324 124.88697750 180.05157638
|
|
C 5 4 3 2.674970628112 119.82655101 0.00000000
|
|
C 8 5 4 2.624787369314 119.77935064 0.00000000
|
|
O 9 8 5 2.590468983189 125.74606606 180.02252978
|
|
H 1 2 3 1.854094840035 106.64202614 179.97569285
|
|
H 3 2 1 2.077580396864 118.37157076 0.00000000
|
|
H 4 3 2 2.081796208367 120.10516393 179.99957458
|
|
H 6 5 4 2.140864768595 114.00231846 0.03782138
|
|
H 8 5 4 2.083533793818 118.07572003 180.01201523
|
|
H 10 9 8 1.841307268777 109.72593277 359.95039372
|
|
|
|
---------------------
|
|
BASIS SET INFORMATION
|
|
---------------------
|
|
There are 3 groups of distinct atoms
|
|
|
|
Group 1 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
|
|
Group 2 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
|
|
Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1}
|
|
|
|
Atom 0O basis set group => 1
|
|
Atom 1C basis set group => 2
|
|
Atom 2C basis set group => 2
|
|
Atom 3C basis set group => 2
|
|
Atom 4C basis set group => 2
|
|
Atom 5C basis set group => 2
|
|
Atom 6O basis set group => 1
|
|
Atom 7C basis set group => 2
|
|
Atom 8C basis set group => 2
|
|
Atom 9O basis set group => 1
|
|
Atom 10H basis set group => 3
|
|
Atom 11H basis set group => 3
|
|
Atom 12H basis set group => 3
|
|
Atom 13H basis set group => 3
|
|
Atom 14H basis set group => 3
|
|
Atom 15H basis set group => 3
|
|
---------------------------------
|
|
AUXILIARY/J BASIS SET INFORMATION
|
|
---------------------------------
|
|
There are 3 groups of distinct atoms
|
|
|
|
Group 1 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
|
|
Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
|
|
Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
|
|
|
|
Atom 0O basis set group => 1
|
|
Atom 1C basis set group => 2
|
|
Atom 2C basis set group => 2
|
|
Atom 3C basis set group => 2
|
|
Atom 4C basis set group => 2
|
|
Atom 5C basis set group => 2
|
|
Atom 6O basis set group => 1
|
|
Atom 7C basis set group => 2
|
|
Atom 8C basis set group => 2
|
|
Atom 9O basis set group => 1
|
|
Atom 10H basis set group => 3
|
|
Atom 11H basis set group => 3
|
|
Atom 12H basis set group => 3
|
|
Atom 13H basis set group => 3
|
|
Atom 14H basis set group => 3
|
|
Atom 15H basis set group => 3
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
------------------------------------------------------------------------------
|
|
ORCA STARTUP CALCULATIONS
|
|
-- RI-GTO INTEGRALS CHOSEN --
|
|
------------------------------------------------------------------------------
|
|
------------------------------------------------------------------------------
|
|
___
|
|
/ \ - P O W E R E D B Y -
|
|
/ \
|
|
| | | _ _ __ _____ __ __
|
|
| | | | | | | / \ | _ \ | | / |
|
|
\ \/ | | | | / \ | | | | | | / /
|
|
/ \ \ | |__| | / /\ \ | |_| | | |/ /
|
|
| | | | __ | / /__\ \ | / | \
|
|
| | | | | | | | __ | | \ | |\ \
|
|
\ / | | | | | | | | | |\ \ | | \ \
|
|
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
|
|
|
|
- O R C A' S B I G F R I E N D -
|
|
&
|
|
- I N T E G R A L F E E D E R -
|
|
|
|
v1 FN, 2020, v2 2021, v3 2022-2024
|
|
------------------------------------------------------------------------------
|
|
|
|
|
|
----------------------
|
|
SHARK INTEGRAL PACKAGE
|
|
----------------------
|
|
|
|
Number of atoms ... 16
|
|
Number of basis functions ... 170
|
|
Number of shells ... 78
|
|
Maximum angular momentum ... 2
|
|
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 ... 556
|
|
# of shells in Aux-J ... 180
|
|
Maximum angular momentum in Aux-J ... 4
|
|
Auxiliary J/K fitting basis ... NOT available
|
|
Auxiliary Correlation fitting basis ... NOT available
|
|
Auxiliary 'external' fitting basis ... NOT available
|
|
|
|
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 78
|
|
=> 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 ... 3081
|
|
Shell pairs after pre-screening ... 2786
|
|
Total number of primitive shell pairs ... 11473
|
|
Primitive shell pairs kept ... 7469
|
|
la=0 lb=0: 813 shell pairs
|
|
la=1 lb=0: 996 shell pairs
|
|
la=1 lb=1: 325 shell pairs
|
|
la=2 lb=0: 369 shell pairs
|
|
la=2 lb=1: 234 shell pairs
|
|
la=2 lb=2: 49 shell pairs
|
|
|
|
Checking whether 4 symmetric matrices of dimension 170 fit in memory
|
|
:Max Core in MB = 4096.00
|
|
MB in use = 7.19
|
|
MB left = 4088.81
|
|
MB needed = 0.44
|
|
Data fit in memory = YES
|
|
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
|
|
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 487.774790271093 Eh
|
|
|
|
Diagonalization of the overlap matrix:
|
|
Smallest eigenvalue ... 2.285e-04
|
|
Time for diagonalization ... 0.002 sec
|
|
Threshold for overlap eigenvalues ... 1.000e-07
|
|
Number of eigenvalues below threshold ... 0
|
|
Time for construction of square roots ... 0.001 sec
|
|
Total time needed ... 0.003 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
|
|
|
|
Total number of grid points ... 79628
|
|
Total number of batches ... 1253
|
|
Average number of points per batch ... 63
|
|
Average number of grid points per atom ... 4977
|
|
Grids setup in 0.2 sec
|
|
Initializing property integral containers ... done ( 0.0 sec)
|
|
|
|
SHARK setup successfully completed in 0.3 seconds
|
|
|
|
Maximum memory used throughout the entire STARTUP-calculation: 21.6 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 .... 556
|
|
|
|
|
|
General Settings:
|
|
Integral files IntName .... orca
|
|
Hartree-Fock type HFTyp .... RHF
|
|
Total Charge Charge .... 0
|
|
Multiplicity Mult .... 1
|
|
Number of Electrons NEL .... 72
|
|
Basis Dimension Dim .... 170
|
|
Nuclear Repulsion ENuc .... 487.7747902711 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 .... 1
|
|
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: MOREAD
|
|
---------------------
|
|
Guess MOs are being read from file: orca.gbw
|
|
Input Geometry matches current geometry (good)
|
|
Input basis set matches current basis set (good)
|
|
Occupation numbers will be reassigned to an Aufbau configuration
|
|
MOs were renormalized
|
|
MOs were reorthogonalized (Cholesky)
|
|
------------------
|
|
INITIAL GUESS DONE ( 0.0 sec)
|
|
------------------
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
Finished Guess after 0.4 sec
|
|
Maximum memory used throughout the entire GUESS-calculation: 9.9 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 ***
|
|
*** Initializing SOSCF ***
|
|
---------------------------------------S-O-S-C-F--------------------------------------
|
|
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
|
|
--------------------------------------------------------------------------------------
|
|
1 -495.0989315426792245 0.00e+00 2.54e-04 2.15e-03 4.15e-05 0.1
|
|
*** Restarting incremental Fock matrix formation ***
|
|
2 -495.0989341928153635 -2.65e-06 6.80e-05 5.39e-04 3.56e-05 0.1
|
|
3 -495.0989343074189719 -1.15e-07 3.86e-05 2.38e-04 5.36e-05 0.1
|
|
4 -495.0989343014601900 5.96e-09 3.42e-05 2.47e-04 4.78e-05 0.1
|
|
**** Energy Check signals convergence ****
|
|
|
|
*****************************************************
|
|
* SUCCESS *
|
|
* SCF CONVERGED AFTER 4 CYCLES *
|
|
*****************************************************
|
|
|
|
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
|
|
|
|
----------------
|
|
TOTAL SCF ENERGY
|
|
----------------
|
|
|
|
Total Energy : -495.09893437640699 Eh -13472.32692 eV
|
|
|
|
Components:
|
|
Nuclear Repulsion : 487.77479027109268 Eh 13273.02683 eV
|
|
Electronic Energy : -982.87372464749967 Eh -26745.35376 eV
|
|
One Electron Energy: -1641.64759737030909 Eh -44671.50218 eV
|
|
Two Electron Energy: 658.77387272280941 Eh 17926.14842 eV
|
|
|
|
Virial components:
|
|
Potential Energy : -985.76318940823182 Eh -26823.98009 eV
|
|
Kinetic Energy : 490.66425503182484 Eh 13351.65316 eV
|
|
Virial Ratio : 2.00903811373888
|
|
|
|
DFT components:
|
|
N(Alpha) : 36.000004149402 electrons
|
|
N(Beta) : 36.000004149402 electrons
|
|
N(Total) : 72.000008298804 electrons
|
|
E(X) : -62.860475601414 Eh
|
|
E(C) : -2.433026582408 Eh
|
|
E(XC) : -65.293502183822 Eh
|
|
|
|
---------------
|
|
SCF CONVERGENCE
|
|
---------------
|
|
|
|
Last Energy change ... -5.9588e-09 Tolerance : 1.0000e-08
|
|
Last MAX-Density change ... 2.4702e-04 Tolerance : 1.0000e-07
|
|
Last RMS-Density change ... 3.4211e-05 Tolerance : 5.0000e-09
|
|
Last DIIS Error ... 5.1899e-04 Tolerance : 5.0000e-07
|
|
Last Orbital Gradient ... 4.7819e-05 Tolerance : 1.0000e-05
|
|
Last Orbital Rotation ... 1.3718e-04 Tolerance : 1.0000e-05
|
|
|
|
|
|
----------------
|
|
ORBITAL ENERGIES
|
|
----------------
|
|
|
|
NO OCC E(Eh) E(eV)
|
|
0 2.0000 -18.819129 -512.0945
|
|
1 2.0000 -18.805997 -511.7372
|
|
2 2.0000 -18.743070 -510.0249
|
|
3 2.0000 -9.974888 -271.4305
|
|
4 2.0000 -9.973794 -271.4007
|
|
5 2.0000 -9.969306 -271.2786
|
|
6 2.0000 -9.916487 -269.8413
|
|
7 2.0000 -9.916058 -269.8297
|
|
8 2.0000 -9.912272 -269.7266
|
|
9 2.0000 -9.908982 -269.6371
|
|
10 2.0000 -0.998460 -27.1695
|
|
11 2.0000 -0.969064 -26.3696
|
|
12 2.0000 -0.928632 -25.2694
|
|
13 2.0000 -0.779809 -21.2197
|
|
14 2.0000 -0.686708 -18.6863
|
|
15 2.0000 -0.680492 -18.5171
|
|
16 2.0000 -0.597159 -16.2495
|
|
17 2.0000 -0.583298 -15.8723
|
|
18 2.0000 -0.517780 -14.0895
|
|
19 2.0000 -0.505812 -13.7639
|
|
20 2.0000 -0.499008 -13.5787
|
|
21 2.0000 -0.443843 -12.0776
|
|
22 2.0000 -0.411446 -11.1960
|
|
23 2.0000 -0.401658 -10.9297
|
|
24 2.0000 -0.396587 -10.7917
|
|
25 2.0000 -0.389120 -10.5885
|
|
26 2.0000 -0.367505 -10.0003
|
|
27 2.0000 -0.352265 -9.5856
|
|
28 2.0000 -0.350163 -9.5284
|
|
29 2.0000 -0.339904 -9.2493
|
|
30 2.0000 -0.338826 -9.2199
|
|
31 2.0000 -0.312870 -8.5136
|
|
32 2.0000 -0.295142 -8.0312
|
|
33 2.0000 -0.229271 -6.2388
|
|
34 2.0000 -0.202197 -5.5021
|
|
35 2.0000 -0.202155 -5.5009
|
|
36 0.0000 -0.086392 -2.3509
|
|
37 0.0000 -0.042394 -1.1536
|
|
38 0.0000 -0.002098 -0.0571
|
|
39 0.0000 0.009683 0.2635
|
|
40 0.0000 0.044290 1.2052
|
|
41 0.0000 0.058109 1.5812
|
|
42 0.0000 0.071392 1.9427
|
|
43 0.0000 0.098516 2.6808
|
|
44 0.0000 0.114008 3.1023
|
|
45 0.0000 0.124990 3.4012
|
|
46 0.0000 0.149043 4.0557
|
|
*Only the first 10 virtual orbitals were printed.
|
|
|
|
********************************
|
|
* MULLIKEN POPULATION ANALYSIS *
|
|
********************************
|
|
|
|
-----------------------
|
|
MULLIKEN ATOMIC CHARGES
|
|
-----------------------
|
|
0 O : -0.131814
|
|
1 C : 0.089317
|
|
2 C : -0.047865
|
|
3 C : 0.004568
|
|
4 C : -0.023400
|
|
5 C : 0.124719
|
|
6 O : -0.184231
|
|
7 C : -0.078472
|
|
8 C : 0.123702
|
|
9 O : -0.200972
|
|
10 H : 0.182016
|
|
11 H : -0.002634
|
|
12 H : -0.006038
|
|
13 H : -0.023619
|
|
14 H : -0.017849
|
|
15 H : 0.192572
|
|
Sum of atomic charges: 0.0000000
|
|
|
|
--------------------------------
|
|
MULLIKEN REDUCED ORBITAL CHARGES
|
|
--------------------------------
|
|
0 O s : 3.669229 s : 3.669229
|
|
pz : 1.768437 p : 4.448612
|
|
px : 1.282846
|
|
py : 1.397329
|
|
dz2 : 0.001967 d : 0.013973
|
|
dxz : 0.002528
|
|
dyz : 0.000846
|
|
dx2y2 : 0.005645
|
|
dxy : 0.002986
|
|
|
|
1 C s : 3.005302 s : 3.005302
|
|
pz : 0.994694 p : 2.833350
|
|
px : 0.803045
|
|
py : 1.035611
|
|
dz2 : 0.005245 d : 0.072031
|
|
dxz : 0.017944
|
|
dyz : 0.006168
|
|
dx2y2 : 0.022254
|
|
dxy : 0.020420
|
|
|
|
2 C s : 3.270923 s : 3.270923
|
|
pz : 1.037602 p : 2.747402
|
|
px : 0.863404
|
|
py : 0.846396
|
|
dz2 : 0.002359 d : 0.029540
|
|
dxz : 0.005375
|
|
dyz : 0.002984
|
|
dx2y2 : 0.007384
|
|
dxy : 0.011439
|
|
|
|
3 C s : 3.223261 s : 3.223261
|
|
pz : 0.980172 p : 2.740382
|
|
px : 0.875768
|
|
py : 0.884442
|
|
dz2 : 0.002250 d : 0.031789
|
|
dxz : 0.005818
|
|
dyz : 0.003553
|
|
dx2y2 : 0.009045
|
|
dxy : 0.011124
|
|
|
|
4 C s : 3.060489 s : 3.060489
|
|
pz : 1.033472 p : 2.925805
|
|
px : 0.941430
|
|
py : 0.950904
|
|
dz2 : 0.002926 d : 0.037105
|
|
dxz : 0.003840
|
|
dyz : 0.006936
|
|
dx2y2 : 0.012524
|
|
dxy : 0.010879
|
|
|
|
5 C s : 3.172117 s : 3.172117
|
|
pz : 0.813894 p : 2.622154
|
|
px : 0.926551
|
|
py : 0.881708
|
|
dz2 : 0.004106 d : 0.081011
|
|
dxz : 0.008277
|
|
dyz : 0.010976
|
|
dx2y2 : 0.032156
|
|
dxy : 0.025496
|
|
|
|
6 O s : 3.757622 s : 3.757622
|
|
pz : 1.306597 p : 4.409658
|
|
px : 1.683145
|
|
py : 1.419916
|
|
dz2 : 0.001832 d : 0.016952
|
|
dxz : 0.001372
|
|
dyz : 0.004022
|
|
dx2y2 : 0.004450
|
|
dxy : 0.005275
|
|
|
|
7 C s : 3.329622 s : 3.329622
|
|
pz : 1.017600 p : 2.718867
|
|
px : 0.876447
|
|
py : 0.824820
|
|
dz2 : 0.002425 d : 0.029983
|
|
dxz : 0.006394
|
|
dyz : 0.002805
|
|
dx2y2 : 0.010182
|
|
dxy : 0.008177
|
|
|
|
8 C s : 2.986274 s : 2.986274
|
|
pz : 1.050652 p : 2.820881
|
|
px : 0.840659
|
|
py : 0.929571
|
|
dz2 : 0.005280 d : 0.069143
|
|
dxz : 0.011511
|
|
dyz : 0.011147
|
|
dx2y2 : 0.017611
|
|
dxy : 0.023595
|
|
|
|
9 O s : 3.681524 s : 3.681524
|
|
pz : 1.820772 p : 4.506809
|
|
px : 1.520447
|
|
py : 1.165590
|
|
dz2 : 0.001837 d : 0.012639
|
|
dxz : 0.001943
|
|
dyz : 0.001023
|
|
dx2y2 : 0.002058
|
|
dxy : 0.005778
|
|
|
|
10 H s : 0.747837 s : 0.747837
|
|
pz : 0.017574 p : 0.070147
|
|
px : 0.016963
|
|
py : 0.035610
|
|
|
|
11 H s : 0.979997 s : 0.979997
|
|
pz : 0.005073 p : 0.022637
|
|
px : 0.005546
|
|
py : 0.012018
|
|
|
|
12 H s : 0.983358 s : 0.983358
|
|
pz : 0.004996 p : 0.022681
|
|
px : 0.007152
|
|
py : 0.010532
|
|
|
|
13 H s : 1.005002 s : 1.005002
|
|
pz : 0.002602 p : 0.018617
|
|
px : 0.005677
|
|
py : 0.010339
|
|
|
|
14 H s : 0.994619 s : 0.994619
|
|
pz : 0.005032 p : 0.023230
|
|
px : 0.006659
|
|
py : 0.011540
|
|
|
|
15 H s : 0.739543 s : 0.739543
|
|
pz : 0.017643 p : 0.067885
|
|
px : 0.018693
|
|
py : 0.031549
|
|
|
|
|
|
|
|
*******************************
|
|
* LOEWDIN POPULATION ANALYSIS *
|
|
*******************************
|
|
|
|
----------------------
|
|
LOEWDIN ATOMIC CHARGES
|
|
----------------------
|
|
0 O : -0.012993
|
|
1 C : 0.031240
|
|
2 C : -0.055354
|
|
3 C : -0.014157
|
|
4 C : -0.097706
|
|
5 C : 0.080004
|
|
6 O : -0.140938
|
|
7 C : -0.045338
|
|
8 C : 0.000249
|
|
9 O : -0.047600
|
|
10 H : 0.093712
|
|
11 H : 0.041073
|
|
12 H : 0.034484
|
|
13 H : -0.008814
|
|
14 H : 0.035700
|
|
15 H : 0.106437
|
|
|
|
-------------------------------
|
|
LOEWDIN REDUCED ORBITAL CHARGES
|
|
-------------------------------
|
|
0 O s : 3.422595 s : 3.422595
|
|
pz : 1.738705 p : 4.563165
|
|
px : 1.339788
|
|
py : 1.484673
|
|
dz2 : 0.003938 d : 0.027233
|
|
dxz : 0.004082
|
|
dyz : 0.000462
|
|
dx2y2 : 0.012437
|
|
dxy : 0.006315
|
|
|
|
1 C s : 2.849255 s : 2.849255
|
|
pz : 0.975488 p : 2.952285
|
|
px : 0.891471
|
|
py : 1.085327
|
|
dz2 : 0.011450 d : 0.167220
|
|
dxz : 0.035098
|
|
dyz : 0.012558
|
|
dx2y2 : 0.055508
|
|
dxy : 0.052606
|
|
|
|
2 C s : 2.868249 s : 2.868249
|
|
pz : 1.019514 p : 3.104090
|
|
px : 1.052153
|
|
py : 1.032424
|
|
dz2 : 0.006106 d : 0.083015
|
|
dxz : 0.011639
|
|
dyz : 0.005572
|
|
dx2y2 : 0.025252
|
|
dxy : 0.034446
|
|
|
|
3 C s : 2.866923 s : 2.866923
|
|
pz : 0.966415 p : 3.060005
|
|
px : 1.048214
|
|
py : 1.045376
|
|
dz2 : 0.005679 d : 0.087228
|
|
dxz : 0.012223
|
|
dyz : 0.007207
|
|
dx2y2 : 0.028426
|
|
dxy : 0.033693
|
|
|
|
4 C s : 2.869433 s : 2.869433
|
|
pz : 1.012614 p : 3.124637
|
|
px : 1.050305
|
|
py : 1.061719
|
|
dz2 : 0.008304 d : 0.103635
|
|
dxz : 0.007716
|
|
dyz : 0.014920
|
|
dx2y2 : 0.038280
|
|
dxy : 0.034416
|
|
|
|
5 C s : 2.896750 s : 2.896750
|
|
pz : 0.801297 p : 2.827784
|
|
px : 1.024267
|
|
py : 1.002219
|
|
dz2 : 0.010846 d : 0.195463
|
|
dxz : 0.016204
|
|
dyz : 0.019802
|
|
dx2y2 : 0.084596
|
|
dxy : 0.064015
|
|
|
|
6 O s : 3.561602 s : 3.561602
|
|
pz : 1.302691 p : 4.549814
|
|
px : 1.707233
|
|
py : 1.539890
|
|
dz2 : 0.004043 d : 0.029522
|
|
dxz : 0.001711
|
|
dyz : 0.005081
|
|
dx2y2 : 0.007936
|
|
dxy : 0.010752
|
|
|
|
7 C s : 2.867942 s : 2.867942
|
|
pz : 1.004905 p : 3.092444
|
|
px : 1.034373
|
|
py : 1.053167
|
|
dz2 : 0.006244 d : 0.084951
|
|
dxz : 0.013538
|
|
dyz : 0.005408
|
|
dx2y2 : 0.031631
|
|
dxy : 0.028131
|
|
|
|
8 C s : 2.846357 s : 2.846357
|
|
pz : 1.024871 p : 2.989233
|
|
px : 1.024656
|
|
py : 0.939705
|
|
dz2 : 0.011557 d : 0.164161
|
|
dxz : 0.023468
|
|
dyz : 0.021977
|
|
dx2y2 : 0.045713
|
|
dxy : 0.061445
|
|
|
|
9 O s : 3.417463 s : 3.417463
|
|
pz : 1.787951 p : 4.604804
|
|
px : 1.574537
|
|
py : 1.242316
|
|
dz2 : 0.003748 d : 0.025333
|
|
dxz : 0.002225
|
|
dyz : 0.002006
|
|
dx2y2 : 0.004377
|
|
dxy : 0.012977
|
|
|
|
10 H s : 0.730853 s : 0.730853
|
|
pz : 0.045130 p : 0.175435
|
|
px : 0.036444
|
|
py : 0.093861
|
|
|
|
11 H s : 0.890731 s : 0.890731
|
|
pz : 0.015216 p : 0.068196
|
|
px : 0.016706
|
|
py : 0.036274
|
|
|
|
12 H s : 0.898093 s : 0.898093
|
|
pz : 0.014218 p : 0.067422
|
|
px : 0.021560
|
|
py : 0.031644
|
|
|
|
13 H s : 0.945827 s : 0.945827
|
|
pz : 0.008327 p : 0.062987
|
|
px : 0.017731
|
|
py : 0.036929
|
|
|
|
14 H s : 0.893492 s : 0.893492
|
|
pz : 0.014822 p : 0.070808
|
|
px : 0.020603
|
|
py : 0.035384
|
|
|
|
15 H s : 0.721097 s : 0.721097
|
|
pz : 0.046919 p : 0.172466
|
|
px : 0.051519
|
|
py : 0.074028
|
|
|
|
|
|
|
|
*****************************
|
|
* MAYER POPULATION ANALYSIS *
|
|
*****************************
|
|
|
|
NA - Mulliken gross atomic population
|
|
ZA - Total nuclear charge
|
|
QA - Mulliken gross atomic charge
|
|
VA - Mayer's total valence
|
|
BVA - Mayer's bonded valence
|
|
FA - Mayer's free valence
|
|
|
|
ATOM NA ZA QA VA BVA FA
|
|
0 O 8.1318 8.0000 -0.1318 2.3598 2.3598 -0.0000
|
|
1 C 5.9107 6.0000 0.0893 4.0603 4.0603 0.0000
|
|
2 C 6.0479 6.0000 -0.0479 3.8431 3.8431 -0.0000
|
|
3 C 5.9954 6.0000 0.0046 3.7772 3.7772 -0.0000
|
|
4 C 6.0234 6.0000 -0.0234 3.7039 3.7039 -0.0000
|
|
5 C 5.8753 6.0000 0.1247 4.0916 4.0916 -0.0000
|
|
6 O 8.1842 8.0000 -0.1842 2.3068 2.3068 0.0000
|
|
7 C 6.0785 6.0000 -0.0785 3.7836 3.7836 0.0000
|
|
8 C 5.8763 6.0000 0.1237 3.8551 3.8551 0.0000
|
|
9 O 8.2010 8.0000 -0.2010 2.2687 2.2687 0.0000
|
|
10 H 0.8180 1.0000 0.1820 1.0370 1.0370 0.0000
|
|
11 H 1.0026 1.0000 -0.0026 0.9947 0.9947 0.0000
|
|
12 H 1.0060 1.0000 -0.0060 0.9914 0.9914 -0.0000
|
|
13 H 1.0236 1.0000 -0.0236 0.9789 0.9789 -0.0000
|
|
14 H 1.0178 1.0000 -0.0178 1.0244 1.0244 -0.0000
|
|
15 H 0.8074 1.0000 0.1926 1.0052 1.0052 0.0000
|
|
|
|
Mayer bond orders larger than 0.100000
|
|
B( 0-O , 1-C ) : 1.2990 B( 0-O , 10-H ) : 0.9355 B( 1-C , 2-C ) : 1.3651
|
|
B( 1-C , 8-C ) : 1.2266 B( 2-C , 3-C ) : 1.3506 B( 2-C , 11-H ) : 0.9850
|
|
B( 3-C , 4-C ) : 1.3269 B( 3-C , 12-H ) : 0.9758 B( 4-C , 5-C ) : 1.0145
|
|
B( 4-C , 7-C ) : 1.2715 B( 5-C , 6-O ) : 2.1080 B( 5-C , 13-H ) : 0.9240
|
|
B( 7-C , 8-C ) : 1.3462 B( 7-C , 14-H ) : 0.9774 B( 8-C , 9-O ) : 1.1613
|
|
B( 9-O , 15-H ) : 0.9484
|
|
|
|
-------
|
|
TIMINGS
|
|
-------
|
|
|
|
Total SCF time: 0 days 0 hours 0 min 0 sec
|
|
|
|
Total time .... 0.767 sec
|
|
Sum of individual times .... 0.695 sec ( 90.6%)
|
|
|
|
SCF preparation .... 0.395 sec ( 51.5%)
|
|
Fock matrix formation .... 0.246 sec ( 32.1%)
|
|
Startup .... 0.001 sec ( 0.4% of F)
|
|
Split-RI-J .... 0.096 sec ( 38.9% of F)
|
|
XC integration .... 0.194 sec ( 78.7% of F)
|
|
Basis function eval. .... 0.064 sec ( 33.3% of XC)
|
|
Density eval. .... 0.034 sec ( 17.7% of XC)
|
|
XC-Functional eval. .... 0.012 sec ( 6.1% of XC)
|
|
XC-Potential eval. .... 0.047 sec ( 24.2% of XC)
|
|
Diagonalization .... 0.000 sec ( 0.0%)
|
|
Density matrix formation .... 0.003 sec ( 0.4%)
|
|
Total Energy calculation .... 0.002 sec ( 0.3%)
|
|
Population analysis .... 0.022 sec ( 2.9%)
|
|
Orbital Transformation .... 0.004 sec ( 0.6%)
|
|
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
|
|
DIIS solution .... 0.005 sec ( 0.7%)
|
|
SOSCF solution .... 0.016 sec ( 2.1%)
|
|
Finished LeanSCF after 0.8 sec
|
|
|
|
Maximum memory used throughout the entire LEANSCF-calculation: 10.3 MB
|
|
|
|
|
|
-------------------------------------------------------------------------------
|
|
DFT DISPERSION CORRECTION
|
|
|
|
DFTD4 V3.4.0
|
|
-------------------------------------------------------------------------------
|
|
The PBE functional is recognized
|
|
Active option DFTDOPT ... 5
|
|
|
|
------------------------- ----------------
|
|
Dispersion correction -0.016879212
|
|
------------------------- ----------------
|
|
|
|
|
|
------------------------- --------------------
|
|
FINAL SINGLE POINT ENERGY -495.115813588581
|
|
------------------------- --------------------
|
|
|
|
*** OPTIMIZATION RUN DONE ***
|
|
|
|
|
|
|
|
************************************************************
|
|
* Program running with 10 parallel MPI-processes *
|
|
* working on a common directory *
|
|
************************************************************
|
|
|
|
------------------------------------------------------------------------------
|
|
ORCA PROPERTY CALCULATIONS
|
|
------------------------------------------------------------------------------
|
|
|
|
GBWName ... orca.gbw
|
|
Number of atoms ... 16
|
|
Number of basis functions ... 170
|
|
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 ... -0.024273 0.243349 -0.018381
|
|
|
|
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 ... 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 : -495.0989343764069872 Eh
|
|
Basis : AO
|
|
X Y Z
|
|
Electronic contribution: -0.805489262 1.646114565 -0.129561549
|
|
Nuclear contribution : -0.285524175 -1.381545456 0.100866802
|
|
-----------------------------------------
|
|
Total Dipole Moment : -1.091013437 0.264569109 -0.028694747
|
|
-----------------------------------------
|
|
Magnitude (a.u.) : 1.123000677
|
|
Magnitude (Debye) : 2.854440876
|
|
|
|
|
|
|
|
--------------------
|
|
Rotational spectrum
|
|
--------------------
|
|
|
|
Rotational constants in cm-1: 0.093913 0.030409 0.022971
|
|
Rotational constants in MHz : 2815.437556 911.646566 688.657401
|
|
|
|
Dipole components along the rotational axes:
|
|
x,y,z [a.u.] : -1.074911 0.325109 0.000194
|
|
x,y,z [Debye]: -2.732208 0.826361 0.000492
|
|
|
|
|
|
|
|
Dipole moment calculation done in 0.0 sec
|
|
|
|
Maximum memory used throughout the entire PROP-calculation: 8.3 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.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. Caldeweyher, E.; Bannwarth, C.; Grimme, S.
|
|
Extension of the D3 dispersion coefficient model
|
|
J. Chem. Phys. 2017 147 , 034112
|
|
doi.org/10.1063/1.4993215
|
|
3. Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimme, S.
|
|
A generally applicable atomic-charge dependent London dispersion correction
|
|
J. Chem. Phys. 2019 150 , 154122
|
|
doi.org/10.1063/1.5090222
|
|
4. Caldeweyher, E.; Mewes, J.; Ehlert, S.; Grimme, S.
|
|
Extension and evaluation of the D4 London-dispersion model for periodic systems
|
|
Phys. Chem. Chem. Phys. 2020 22(16), 8499-8512
|
|
doi.org/10.1039/D0CP00502A
|
|
5. Neese, F.
|
|
The SHARK Integral Generation and Digestion System
|
|
J. Comp. Chem. 2022 44(3), 381
|
|
doi.org/10.1002/jcc.26942
|
|
6. Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M.
|
|
Extension of the D3 and D4 London Dispersion Corrections to the full Actinides Series
|
|
Phys. Chem. Chem. Phys. 2024 26(32), 21379-21394
|
|
doi.org/10.1039/D4CP01514B
|
|
|
|
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 ... 55.208 sec (= 0.920 min)
|
|
Startup calculation ... 12.298 sec (= 0.205 min) 22.3 %
|
|
SCF iterations ... 29.007 sec (= 0.483 min) 52.5 %
|
|
Property calculations ... 0.687 sec (= 0.011 min) 1.2 %
|
|
SCF Gradient evaluation ... 13.152 sec (= 0.219 min) 23.8 %
|
|
Geometry relaxation ... 0.065 sec (= 0.001 min) 0.1 %
|
|
****ORCA TERMINATED NORMALLY****
|
|
TOTAL RUN TIME: 0 days 0 hours 1 minutes 3 seconds 697 msec
|