4052 lines
162 KiB
Plaintext
4052 lines
162 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Sun Jan 26 08:40:48 2020
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Host name : nazare088.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
|
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C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
|
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C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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.MAX IT
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100
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*CCEXCI
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.NCCEXCI
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1 1 1 1
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1 1 1 1
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVQZ
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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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Charge=6.0 Atoms=1
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C 0.0000000 0.0000000000 0.000
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Charge=8.0 Atoms=1
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O 0.00000000 0.0000000000 3.200
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 6.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 6 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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Atomic type no. 2
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--------------------
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Nuclear charge: 8.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 8 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: C(oo,v)
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Symmetry Independent Centres
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----------------------------
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8 : 0.00000000 0.00000000 1.37167768 Isotope 1
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6 : 0.00000000 0.00000000 -1.82832232 Isotope 1
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The following elements were found: X Y
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SYMGRP: Point group information
|
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-------------------------------
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@ Full point group is: C(oo,v)
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@ Represented as: C2v
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
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* The point group was generated by:
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|
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Reflection in the yz-plane
|
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Reflection in the xz-plane
|
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|
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* Group multiplication table
|
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|
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| E C2z Oxz Oyz
|
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-----+--------------------
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E | E C2z Oxz Oyz
|
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C2z | C2z E Oyz Oxz
|
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Oxz | Oxz Oyz E C2z
|
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Oyz | Oyz Oxz C2z E
|
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|
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* Character table
|
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|
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| E C2z Oxz Oyz
|
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-----+--------------------
|
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A1 | 1 1 1 1
|
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B1 | 1 -1 1 -1
|
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B2 | 1 -1 -1 1
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A2 | 1 1 -1 -1
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|
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* Direct product table
|
|||
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|
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| A1 B1 B2 A2
|
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-----+--------------------
|
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A1 | A1 B1 B2 A2
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B1 | B1 A1 A2 B2
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B2 | B2 A2 A1 B1
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A2 | A2 B2 B1 A1
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|
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|
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Isotopic Masses
|
|||
|
---------------
|
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|
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|
C 12.000000
|
|||
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O 15.994915
|
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|
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Total mass: 27.994915 amu
|
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Natural abundance: 98.663 %
|
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|
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Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
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|
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|
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Atoms and basis sets
|
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--------------------
|
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|
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Number of atom types : 2
|
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Total number of atoms: 2
|
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|
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Basis set used is "cc-pVQZ" from the basis set library.
|
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|
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|
label atoms charge prim cont basis
|
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----------------------------------------------------------------------
|
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C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
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O 1 8.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
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----------------------------------------------------------------------
|
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total: 2 14.0000 166 140
|
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----------------------------------------------------------------------
|
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Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
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|
|||
|
Threshold for neglecting AO integrals: 1.00D-12
|
|||
|
|
|||
|
|
|||
|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.8283223221
|
|||
|
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.3716776779
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 2 2 2 0
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 C z 3
|
|||
|
2 O z 6
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
3 C x 1
|
|||
|
4 O x 4
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
5 C y 2
|
|||
|
6 O y 5
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
C O
|
|||
|
------ ------
|
|||
|
C : 0.000000
|
|||
|
O : 1.693367 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
|
|||
|
between atoms 2 and 1, "O " and "C ".
|
|||
|
|
|||
|
Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: O C 1.693367
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 19.660124 0.000000 1.000000 0.000000
|
|||
|
IC 19.660124 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 25705.79 MHz ( 0.857453 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 15.000000000000 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 60 32 32 16
|
|||
|
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 C s 1
|
|||
|
2 C s 2
|
|||
|
3 C s 3
|
|||
|
4 C s 4
|
|||
|
5 C s 5
|
|||
|
6 C pz 8
|
|||
|
7 C pz 11
|
|||
|
8 C pz 14
|
|||
|
9 C pz 17
|
|||
|
10 C dxx 18
|
|||
|
11 C dyy 21
|
|||
|
12 C dzz 23
|
|||
|
13 C dxx 24
|
|||
|
14 C dyy 27
|
|||
|
15 C dzz 29
|
|||
|
16 C dxx 30
|
|||
|
17 C dyy 33
|
|||
|
18 C dzz 35
|
|||
|
19 C fxxz 38
|
|||
|
20 C fyyz 43
|
|||
|
21 C fzzz 45
|
|||
|
22 C fxxz 48
|
|||
|
23 C fyyz 53
|
|||
|
24 C fzzz 55
|
|||
|
25 C g500 56
|
|||
|
26 C g500 59
|
|||
|
27 C g500 61
|
|||
|
28 C g500 66
|
|||
|
29 C g500 68
|
|||
|
30 C g500 70
|
|||
|
31 O s 71
|
|||
|
32 O s 72
|
|||
|
33 O s 73
|
|||
|
34 O s 74
|
|||
|
35 O s 75
|
|||
|
36 O pz 78
|
|||
|
37 O pz 81
|
|||
|
38 O pz 84
|
|||
|
39 O pz 87
|
|||
|
40 O dxx 88
|
|||
|
41 O dyy 91
|
|||
|
42 O dzz 93
|
|||
|
43 O dxx 94
|
|||
|
44 O dyy 97
|
|||
|
45 O dzz 99
|
|||
|
46 O dxx 100
|
|||
|
47 O dyy 103
|
|||
|
48 O dzz 105
|
|||
|
49 O fxxz 108
|
|||
|
50 O fyyz 113
|
|||
|
51 O fzzz 115
|
|||
|
52 O fxxz 118
|
|||
|
53 O fyyz 123
|
|||
|
54 O fzzz 125
|
|||
|
55 O g500 126
|
|||
|
56 O g500 129
|
|||
|
57 O g500 131
|
|||
|
58 O g500 136
|
|||
|
59 O g500 138
|
|||
|
60 O g500 140
|
|||
|
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
61 C px 6
|
|||
|
62 C px 9
|
|||
|
63 C px 12
|
|||
|
64 C px 15
|
|||
|
65 C dxz 20
|
|||
|
66 C dxz 26
|
|||
|
67 C dxz 32
|
|||
|
68 C fxxx 36
|
|||
|
69 C fxyy 39
|
|||
|
70 C fxzz 41
|
|||
|
71 C fxxx 46
|
|||
|
72 C fxyy 49
|
|||
|
73 C fxzz 51
|
|||
|
74 C g500 58
|
|||
|
75 C g500 63
|
|||
|
76 C g500 65
|
|||
|
77 O px 76
|
|||
|
78 O px 79
|
|||
|
79 O px 82
|
|||
|
80 O px 85
|
|||
|
81 O dxz 90
|
|||
|
82 O dxz 96
|
|||
|
83 O dxz 102
|
|||
|
84 O fxxx 106
|
|||
|
85 O fxyy 109
|
|||
|
86 O fxzz 111
|
|||
|
87 O fxxx 116
|
|||
|
88 O fxyy 119
|
|||
|
89 O fxzz 121
|
|||
|
90 O g500 128
|
|||
|
91 O g500 133
|
|||
|
92 O g500 135
|
|||
|
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
93 C py 7
|
|||
|
94 C py 10
|
|||
|
95 C py 13
|
|||
|
96 C py 16
|
|||
|
97 C dyz 22
|
|||
|
98 C dyz 28
|
|||
|
99 C dyz 34
|
|||
|
100 C fxxy 37
|
|||
|
101 C fyyy 42
|
|||
|
102 C fyzz 44
|
|||
|
103 C fxxy 47
|
|||
|
104 C fyyy 52
|
|||
|
105 C fyzz 54
|
|||
|
106 C g500 60
|
|||
|
107 C g500 67
|
|||
|
108 C g500 69
|
|||
|
109 O py 77
|
|||
|
110 O py 80
|
|||
|
111 O py 83
|
|||
|
112 O py 86
|
|||
|
113 O dyz 92
|
|||
|
114 O dyz 98
|
|||
|
115 O dyz 104
|
|||
|
116 O fxxy 107
|
|||
|
117 O fyyy 112
|
|||
|
118 O fyzz 114
|
|||
|
119 O fxxy 117
|
|||
|
120 O fyyy 122
|
|||
|
121 O fyzz 124
|
|||
|
122 O g500 130
|
|||
|
123 O g500 137
|
|||
|
124 O g500 139
|
|||
|
|
|||
|
|
|||
|
Symmetry A2 ( 4)
|
|||
|
|
|||
|
125 C dxy 19
|
|||
|
126 C dxy 25
|
|||
|
127 C dxy 31
|
|||
|
128 C fxyz 40
|
|||
|
129 C fxyz 50
|
|||
|
130 C g500 57
|
|||
|
131 C g500 62
|
|||
|
132 C g500 64
|
|||
|
133 O dxy 89
|
|||
|
134 O dxy 95
|
|||
|
135 O dxy 101
|
|||
|
136 O fxyz 110
|
|||
|
137 O fxyz 120
|
|||
|
138 O g500 127
|
|||
|
139 O g500 132
|
|||
|
140 O g500 134
|
|||
|
|
|||
|
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
|||
|
|
|||
|
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| Starting in Integral Section (HERMIT) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***************************************************************************************
|
|||
|
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
|||
|
***************************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*************************************************************************
|
|||
|
****************** Output from HERMIT input processing ******************
|
|||
|
*************************************************************************
|
|||
|
|
|||
|
|
|||
|
Default print level: 1
|
|||
|
|
|||
|
* Nuclear model: Point charge
|
|||
|
|
|||
|
Calculation of one- and two-electron Hamiltonian integrals.
|
|||
|
|
|||
|
The following one-electron property integrals are calculated as requested:
|
|||
|
- overlap integrals
|
|||
|
- dipole length integrals
|
|||
|
- Geometrical derivatives of overlap integrals
|
|||
|
- Geometrical derivatives of one-electron Hamiltonian integrals
|
|||
|
|
|||
|
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
|
|||
|
|
|||
|
************************************************************************
|
|||
|
************************** Output from HERINT **************************
|
|||
|
************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Nuclear contribution to dipole moments
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
au Debye C m (/(10**-30)
|
|||
|
|
|||
|
z 0.00348749 0.00886432 0.02956818
|
|||
|
|
|||
|
|
|||
|
Time used in DERHAM is 0.20 seconds
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 11673136 ( 24.0% )
|
|||
|
HERMIT - Megabytes written: 133.668
|
|||
|
|
|||
|
Time used in TWOINT is 5.12 seconds
|
|||
|
Total CPU time used in HERMIT: 5.64 seconds
|
|||
|
Total wall time used in HERMIT: 2.46 seconds
|
|||
|
|
|||
|
|
|||
|
.----------------------------------.
|
|||
|
| End of Integral Section (HERMIT) |
|
|||
|
`----------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.--------------------------------------------.
|
|||
|
| Starting in Wave Function Section (SIRIUS) |
|
|||
|
`--------------------------------------------'
|
|||
|
|
|||
|
NCCEXCI for singlet: 1 1 1 1
|
|||
|
NCCEXCI for triplet: 1 1 1 1
|
|||
|
|
|||
|
*** Output from Huckel module :
|
|||
|
|
|||
|
Using EWMO model: T
|
|||
|
Using EHT model: F
|
|||
|
Number of Huckel orbitals each symmetry: 6 2 2 0
|
|||
|
|
|||
|
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
|||
|
which normally is better than Extended Huckel Theory.
|
|||
|
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 1
|
|||
|
-20.681556 -11.339278 -1.364752 -0.801429 -0.534389
|
|||
|
-0.283495
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 2
|
|||
|
-0.645071 -0.378029
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 3
|
|||
|
-0.645071 -0.378029
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Sun Jan 26 08:40:51 2020
|
|||
|
Host name : nazare088.cluster
|
|||
|
|
|||
|
Title lines from ".mol" input file:
|
|||
|
CO/Scan
|
|||
|
Dalton Run w/o symmetry
|
|||
|
|
|||
|
Print level on unit LUPRI = 2 is 0
|
|||
|
Print level on unit LUW4 = 2 is 5
|
|||
|
|
|||
|
@ (Integral direct) CC calculation.
|
|||
|
|
|||
|
@ This is a combination run starting with
|
|||
|
@ a restricted, closed shell Hartree-Fock calculation
|
|||
|
|
|||
|
|
|||
|
Initial molecular orbitals are obtained according to
|
|||
|
".MOSTART EWMO " input option
|
|||
|
|
|||
|
Wave function specification
|
|||
|
============================
|
|||
|
|
|||
|
For the specification of the Coupled Cluster: see later.
|
|||
|
|
|||
|
@ Wave function type --- CC ---
|
|||
|
@ Number of closed shell electrons 14
|
|||
|
@ Number of electrons in active shells 0
|
|||
|
@ Total charge of the molecule 0
|
|||
|
|
|||
|
@ Spin multiplicity and 2 M_S 1 0
|
|||
|
@ Total number of symmetries 4 (point group: C2v)
|
|||
|
@ Reference state symmetry 1 (irrep name : A1 )
|
|||
|
|
|||
|
Orbital specifications
|
|||
|
======================
|
|||
|
@ Abelian symmetry species All | 1 2 3 4
|
|||
|
@ | A1 B1 B2 A2
|
|||
|
--- | --- --- --- ---
|
|||
|
@ Total number of orbitals 140 | 60 32 32 16
|
|||
|
@ Number of basis functions 140 | 60 32 32 16
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 7 | 5 1 1 0
|
|||
|
|
|||
|
Maximum number of Fock iterations 0
|
|||
|
Maximum number of DIIS iterations 60
|
|||
|
Maximum number of QC-SCF iterations 60
|
|||
|
Threshold for SCF convergence 1.00D-06
|
|||
|
|
|||
|
|
|||
|
Changes of defaults for CC:
|
|||
|
---------------------------
|
|||
|
|
|||
|
|
|||
|
-Iterative triple excitations included
|
|||
|
-Excitation energies calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***********************************************
|
|||
|
***** DIIS acceleration of SCF iterations *****
|
|||
|
***********************************************
|
|||
|
|
|||
|
C1-DIIS algorithm; max error vectors = 8
|
|||
|
|
|||
|
Automatic occupation of symmetries with 14 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
CPU time used in FORMSUP is 1.02 seconds
|
|||
|
WALL time used in FORMSUP is 0.65 seconds
|
|||
|
@ 1 -112.198149132 2.29D+00 -1.12D+02 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.993008
|
|||
|
@ MULPOP C 1.08; O -1.08;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -112.039521493 2.96D+00 1.59D-01 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.025856
|
|||
|
@ MULPOP C -0.52; O 0.52;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -112.460025418 4.03D-01 -4.21D-01 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.011390
|
|||
|
@ MULPOP C 0.28; O -0.28;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -112.473564614 1.08D-01 -1.35D-02 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.008587
|
|||
|
@ MULPOP C 0.45; O -0.45;
|
|||
|
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -112.476313500 8.02D-02 -2.75D-03 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.008549
|
|||
|
@ MULPOP C 0.46; O -0.46;
|
|||
|
5 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -112.479804659 3.78D-02 -3.49D-03 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.008456
|
|||
|
@ MULPOP C 0.45; O -0.45;
|
|||
|
6 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -112.480940996 9.31D-03 -1.14D-03 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.007990
|
|||
|
@ MULPOP C 0.45; O -0.45;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -112.480989222 2.53D-03 -4.82D-05 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.007933
|
|||
|
@ MULPOP C 0.45; O -0.45;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -112.480990040 4.97D-04 -8.18D-07 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.007909
|
|||
|
@ MULPOP C 0.45; O -0.45;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 10 -112.480990071 1.54D-04 -3.05D-08 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.007904
|
|||
|
@ MULPOP C 0.45; O -0.45;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 11 -112.480990073 4.84D-05 -2.42D-09 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.007904
|
|||
|
@ MULPOP C 0.45; O -0.45;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 12 -112.480990073 1.36D-05 -2.05D-10 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.007904
|
|||
|
@ MULPOP C 0.45; O -0.45;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 13 -112.480990073 9.92D-07 -1.98D-11 5 1 1 0
|
|||
|
|
|||
|
@ *** DIIS converged in 13 iterations !
|
|||
|
@ Converged SCF energy, gradient: -112.480990073276 9.92D-07
|
|||
|
- total time used in SIRFCK : 0.00 seconds
|
|||
|
|
|||
|
|
|||
|
*** SCF orbital energy analysis ***
|
|||
|
|
|||
|
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
|||
|
|
|||
|
Number of electrons : 14
|
|||
|
Orbital occupations : 5 1 1 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 A1 -20.63178003 -11.53290223 -1.24505131 -0.80994362 -0.50669011
|
|||
|
0.14974361 0.18209137 0.30136892 0.47660514 0.54105783
|
|||
|
0.70850790 0.77834798 0.84653415 1.16210339 1.27658662
|
|||
|
1.57084562 1.67496458 1.86382127 1.92698106 1.95256698
|
|||
|
2.04260451 2.24731002 2.42021904 3.28043308 3.51185005
|
|||
|
|
|||
|
2 B1 -0.48216095 -0.01628090 0.27312769 0.56386988 0.67017531
|
|||
|
0.95024245 1.46226514 1.74109533 1.96561540 2.22933931
|
|||
|
2.24516758 2.39455902 3.34915441 3.67927771 3.90372167
|
|||
|
4.15976843 4.52371064 4.94975398 5.73493675 5.97491089
|
|||
|
6.12853011
|
|||
|
|
|||
|
3 B2 -0.48216095 -0.01628090 0.27312769 0.56386988 0.67017531
|
|||
|
0.95024245 1.46226514 1.74109533 1.96561540 2.22933931
|
|||
|
2.24516758 2.39455902 3.34915441 3.67927771 3.90372167
|
|||
|
4.15976843 4.52371064 4.94975398 5.73493675 5.97491089
|
|||
|
6.12853011
|
|||
|
|
|||
|
4 A2 0.54105908 1.27658750 1.67496583 1.92697921 3.51185186
|
|||
|
3.74700262 4.19010839 4.96681834 5.17783335 6.17815143
|
|||
|
7.31369779 9.37557755 9.42074422 11.57492727 12.16717319
|
|||
|
21.37497378
|
|||
|
|
|||
|
E(LUMO) : -0.01628090 au (symmetry 2)
|
|||
|
- E(HOMO) : -0.48216095 au (symmetry 2)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.46588005 au
|
|||
|
|
|||
|
NOTE: MOLECULAR ORBITALS ARE NOT CANONICAL HARTREE-FOCK ORBITALS
|
|||
|
|
|||
|
Largest off-diagonal Fock matrix element is 9.20D-01
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 2.462 1.153
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -112.480990073276
|
|||
|
@ Nuclear repulsion: 15.000000000000
|
|||
|
@ Electronic energy: -127.480990073276
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000991667
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Sun Jan 26 08:40:52 2020
|
|||
|
Host name : nazare088.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 26Jan20 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (A1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :s 0.0001 1.0019 -0.0036 0.0034 0.0025 0.0031 -0.0110
|
|||
|
2 C :s 0.0003 0.0048 0.2368 -0.9493 0.2037 -0.3654 0.2048
|
|||
|
3 C :s 0.0007 0.0061 -0.0053 -0.0160 -0.0173 -0.3568 1.3085
|
|||
|
4 C :s -0.0019 -0.0149 -0.0029 -0.0275 0.0251 -0.1192 0.1365
|
|||
|
5 C :s -0.0001 -0.0053 -0.0243 0.1103 0.1312 0.8374 -6.1217
|
|||
|
6 C :pz 0.0001 0.0152 0.1275 0.0760 -0.7362 -0.4367 -0.3005
|
|||
|
7 C :pz 0.0003 -0.0085 0.0060 -0.0069 0.0041 -0.2156 0.1397
|
|||
|
8 C :pz -0.0018 -0.0087 -0.0354 0.0049 0.0182 0.9638 -0.7273
|
|||
|
9 C :pz -0.0000 -0.0036 -0.0192 0.0034 0.0796 -1.2971 -0.3367
|
|||
|
10 C :dxx -0.0001 -0.0008 0.0005 -0.0027 0.0016 0.0082 -0.0222
|
|||
|
11 C :dyy -0.0001 -0.0008 0.0005 -0.0027 0.0016 0.0082 -0.0222
|
|||
|
12 C :dzz 0.0002 -0.0015 0.0018 -0.0043 -0.0006 -0.0022 -0.0215
|
|||
|
13 C :dxx 0.0006 0.0039 -0.0082 0.0085 0.0006 -0.1107 0.2701
|
|||
|
14 C :dyy 0.0006 0.0039 -0.0082 0.0085 0.0006 -0.1107 0.2701
|
|||
|
15 C :dzz -0.0008 0.0073 0.0059 0.0104 -0.0224 0.0054 0.3017
|
|||
|
16 C :dxx 0.0000 0.0014 -0.0050 -0.0045 -0.0094 -0.2286 0.9132
|
|||
|
17 C :dyy 0.0000 0.0014 -0.0050 -0.0045 -0.0094 -0.2286 0.9132
|
|||
|
18 C :dzz -0.0003 0.0016 0.0030 -0.0066 -0.0157 -0.3468 0.8408
|
|||
|
22 C :fxxz 0.0002 0.0004 0.0020 -0.0003 -0.0007 -0.1078 0.0677
|
|||
|
23 C :fyyz 0.0002 0.0004 0.0020 -0.0003 -0.0007 -0.1078 0.0677
|
|||
|
24 C :fzzz -0.0000 0.0007 0.0045 -0.0009 0.0007 -0.1184 0.0589
|
|||
|
26 C :g500 -0.0001 -0.0005 0.0009 -0.0017 -0.0000 0.0077 -0.0110
|
|||
|
27 C :g500 0.0000 -0.0008 0.0003 -0.0019 0.0007 0.0012 -0.0112
|
|||
|
29 C :g500 0.0000 -0.0008 0.0003 -0.0019 0.0007 0.0012 -0.0112
|
|||
|
31 O :s 1.0016 0.0000 -0.0070 -0.0000 0.0024 0.0110 0.0099
|
|||
|
32 O :s 0.0054 0.0003 0.8986 0.3086 0.1595 0.2583 0.2009
|
|||
|
33 O :s 0.0004 -0.0000 0.0053 0.0059 -0.0018 -0.1073 -0.1108
|
|||
|
34 O :s -0.0033 -0.0004 -0.0095 -0.0006 -0.0017 -0.2409 -0.2373
|
|||
|
35 O :s -0.0020 -0.0004 -0.0113 0.0429 0.0970 1.6931 1.5968
|
|||
|
36 O :pz -0.0089 -0.0000 -0.0387 0.2441 0.5847 -0.5033 -0.1366
|
|||
|
37 O :pz 0.0060 -0.0012 0.0030 -0.0046 0.0010 -0.0927 -0.1330
|
|||
|
38 O :pz 0.0013 0.0040 -0.0179 0.0005 -0.0303 0.3918 0.5407
|
|||
|
39 O :pz 0.0019 0.0002 0.0048 -0.0101 0.0303 -0.7122 -0.5342
|
|||
|
45 O :dzz 0.0003 0.0001 -0.0001 -0.0023 -0.0041 -0.0119 -0.0082
|
|||
|
46 O :dxx 0.0002 -0.0000 0.0022 0.0026 -0.0019 -0.1364 -0.1390
|
|||
|
47 O :dyy 0.0002 -0.0000 0.0022 0.0026 -0.0019 -0.1364 -0.1390
|
|||
|
48 O :dzz 0.0008 -0.0006 0.0063 -0.0082 -0.0216 -0.0869 -0.0868
|
|||
|
52 O :fxxz 0.0002 -0.0005 0.0020 -0.0010 0.0022 -0.0435 -0.0567
|
|||
|
53 O :fyyz 0.0002 -0.0005 0.0020 -0.0010 0.0022 -0.0435 -0.0567
|
|||
|
54 O :fzzz 0.0001 -0.0003 0.0005 0.0013 0.0066 -0.0498 -0.0674
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13 14
|
|||
|
1 C :s -0.0016 -0.0110 -0.0000 0.0227 -0.0586 0.0237 0.0274
|
|||
|
2 C :s -0.2274 -0.0396 -0.0000 0.2132 -0.8283 0.2589 0.2291
|
|||
|
3 C :s -0.1805 -0.2281 0.0000 -0.4221 3.2378 -1.0687 -1.2054
|
|||
|
4 C :s -0.3605 1.1936 -0.0000 0.0106 -2.7983 1.5586 1.2147
|
|||
|
5 C :s 2.1305 -0.2719 -0.0000 -1.6178 -8.3627 -0.5839 -0.1152
|
|||
|
6 C :pz -0.6888 -0.0177 -0.0000 0.0530 0.0673 -0.8449 0.7295
|
|||
|
7 C :pz 0.7285 -0.6023 0.0000 0.7998 0.1801 -1.1209 4.0758
|
|||
|
8 C :pz -3.2766 2.7812 0.0000 -3.8778 -0.9782 4.7534 -16.9546
|
|||
|
9 C :pz 2.4071 -0.0581 0.0000 -1.2585 -1.0637 -2.1703 -0.1450
|
|||
|
10 C :dxx -0.0131 -0.0104 -0.1999 -0.0290 -0.0126 0.1073 0.1090
|
|||
|
11 C :dyy -0.0131 -0.0104 0.1999 -0.0290 -0.0126 0.1073 0.1090
|
|||
|
12 C :dzz 0.0226 0.0514 0.0000 0.0530 -0.1173 -0.1639 -0.2258
|
|||
|
13 C :dxx 0.0428 0.0350 1.0317 0.0792 0.4787 -0.6930 -0.7631
|
|||
|
14 C :dyy 0.0428 0.0350 -1.0317 0.0792 0.4787 -0.6930 -0.7631
|
|||
|
15 C :dzz -0.1562 -0.2867 -0.0000 -0.3022 1.0261 0.7084 1.0362
|
|||
|
16 C :dxx -0.2650 -0.0724 -0.6507 -0.3124 2.1077 -0.0545 -0.2234
|
|||
|
17 C :dyy -0.2650 -0.0724 0.6507 -0.3124 2.1077 -0.0545 -0.2234
|
|||
|
18 C :dzz 0.0591 0.7216 0.0000 -0.5514 1.3639 -1.6196 -2.1379
|
|||
|
19 C :fxxz 0.0190 -0.0084 -0.0003 0.0167 0.0053 -0.0324 0.0785
|
|||
|
20 C :fyyz 0.0190 -0.0084 0.0003 0.0167 0.0053 -0.0324 0.0785
|
|||
|
21 C :fzzz 0.0167 -0.0162 0.0000 0.0210 0.0079 -0.0236 0.0752
|
|||
|
22 C :fxxz 0.3342 -0.2777 -0.0003 0.3576 0.0942 -0.5293 1.7288
|
|||
|
23 C :fyyz 0.3342 -0.2777 0.0003 0.3576 0.0942 -0.5293 1.7288
|
|||
|
24 C :fzzz 0.3651 -0.1823 -0.0000 0.3074 0.0676 -0.5741 1.7771
|
|||
|
25 C :g500 -0.0064 -0.0066 -0.0962 -0.0146 0.0050 0.0467 0.0499
|
|||
|
26 C :g500 -0.0129 -0.0133 -0.0000 -0.0291 0.0099 0.0934 0.0997
|
|||
|
27 C :g500 0.0032 0.0121 -0.0957 0.0133 -0.0371 -0.0312 -0.0590
|
|||
|
28 C :g500 -0.0064 -0.0066 0.0962 -0.0146 0.0050 0.0467 0.0499
|
|||
|
29 C :g500 0.0032 0.0121 0.0957 0.0133 -0.0371 -0.0312 -0.0590
|
|||
|
30 C :g500 0.0127 0.0285 0.0000 0.0189 -0.0464 -0.0812 -0.1067
|
|||
|
31 O :s -0.0246 0.0656 -0.0000 0.1055 0.0440 0.0434 0.0157
|
|||
|
32 O :s -0.0341 0.0355 0.0000 0.1397 0.0443 0.1307 0.0820
|
|||
|
33 O :s 0.2809 -0.6773 0.0000 -1.1943 -0.5591 -0.5275 -0.1667
|
|||
|
34 O :s 0.4516 0.0259 0.0000 -1.6708 -0.8565 -0.9602 -0.9522
|
|||
|
35 O :s -3.0074 1.4099 -0.0000 9.9970 5.0855 6.2650 6.2770
|
|||
|
36 O :pz -0.4257 -0.3582 0.0000 0.3378 -0.0759 -0.3269 -0.3151
|
|||
|
37 O :pz 0.0517 0.4455 -0.0000 -0.7632 -0.0069 0.3914 0.5648
|
|||
|
38 O :pz -0.2254 -1.9710 0.0000 2.9969 0.0727 -1.4419 -2.0872
|
|||
|
39 O :pz 0.4456 2.0052 0.0000 -3.3168 -0.6821 -0.8861 -1.9903
|
|||
|
40 O :dxx 0.0106 -0.0243 -0.0034 -0.0411 -0.0170 -0.0165 -0.0045
|
|||
|
41 O :dyy 0.0106 -0.0243 0.0034 -0.0411 -0.0170 -0.0165 -0.0045
|
|||
|
42 O :dzz 0.0069 -0.0241 0.0000 -0.0431 -0.0205 -0.0183 -0.0117
|
|||
|
43 O :dxx 0.0196 -0.0551 0.0085 -0.0754 -0.0392 -0.0335 -0.0110
|
|||
|
44 O :dyy 0.0196 -0.0551 -0.0085 -0.0754 -0.0392 -0.0335 -0.0110
|
|||
|
45 O :dzz 0.0223 -0.0360 0.0000 -0.0983 -0.0422 -0.0469 -0.0048
|
|||
|
46 O :dxx 0.3036 -0.4193 -0.0210 -1.2074 -0.5666 -0.5756 -0.3386
|
|||
|
47 O :dyy 0.3036 -0.4193 0.0210 -1.2074 -0.5666 -0.5756 -0.3386
|
|||
|
48 O :dzz 0.2083 -0.6795 0.0000 -1.0311 -0.4963 -0.4680 -0.2912
|
|||
|
49 O :fxxz 0.0019 0.0166 0.0007 -0.0148 -0.0028 0.0031 0.0052
|
|||
|
50 O :fyyz 0.0019 0.0166 -0.0007 -0.0148 -0.0028 0.0031 0.0052
|
|||
|
51 O :fzzz 0.0005 0.0112 -0.0000 -0.0111 0.0006 0.0051 0.0046
|
|||
|
52 O :fxxz 0.0176 0.2219 -0.0015 -0.3156 -0.0043 0.1511 0.1926
|
|||
|
53 O :fyyz 0.0176 0.2219 0.0015 -0.3156 -0.0043 0.1511 0.1926
|
|||
|
54 O :fzzz 0.0322 0.2477 -0.0000 -0.3340 -0.0205 0.1419 0.2188
|
|||
|
55 O :g500 0.0035 -0.0088 -0.0009 -0.0131 -0.0059 -0.0057 -0.0003
|
|||
|
56 O :g500 0.0069 -0.0176 0.0000 -0.0261 -0.0119 -0.0114 -0.0006
|
|||
|
57 O :g500 0.0062 -0.0127 -0.0012 -0.0300 -0.0135 -0.0125 -0.0095
|
|||
|
58 O :g500 0.0035 -0.0088 0.0009 -0.0131 -0.0059 -0.0057 -0.0003
|
|||
|
59 O :g500 0.0062 -0.0127 0.0012 -0.0300 -0.0135 -0.0125 -0.0095
|
|||
|
60 O :g500 0.0024 -0.0061 0.0000 -0.0157 -0.0068 -0.0066 -0.0069
|
|||
|
|
|||
|
Orbital 15
|
|||
|
10 C :dxx -0.0124
|
|||
|
11 C :dyy 0.0124
|
|||
|
13 C :dxx 0.0528
|
|||
|
14 C :dyy -0.0528
|
|||
|
16 C :dxx -0.1237
|
|||
|
17 C :dyy 0.1237
|
|||
|
19 C :fxxz -0.0125
|
|||
|
20 C :fyyz 0.0125
|
|||
|
22 C :fxxz 0.1049
|
|||
|
23 C :fyyz -0.1049
|
|||
|
40 O :dxx 0.0407
|
|||
|
41 O :dyy -0.0407
|
|||
|
43 O :dxx -0.1289
|
|||
|
44 O :dyy 0.1289
|
|||
|
46 O :dxx 0.5081
|
|||
|
47 O :dyy -0.5081
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :px -0.2780 -0.8073 0.5333 0.1129 0.0479 -1.2290 -0.0521
|
|||
|
2 C :px -0.0034 -0.0672 -1.0279 0.1230 -0.0863 -2.8849 0.5136
|
|||
|
3 C :px 0.0363 0.3477 4.7399 -0.5998 0.3945 12.2292 -2.0723
|
|||
|
4 C :px -0.0169 -0.3373 -2.0131 -0.3294 -0.6864 -1.3151 -0.0141
|
|||
|
5 C :dxz -0.0030 0.0055 0.0182 0.1557 -0.3748 0.0118 -0.4305
|
|||
|
6 C :dxz -0.0126 -0.0214 -0.0839 -0.7873 1.9218 -0.0764 2.5764
|
|||
|
7 C :dxz -0.0302 0.0263 0.0413 0.4453 -1.4897 0.0038 -1.0890
|
|||
|
8 C :fxxx -0.0005 -0.0029 -0.0263 0.0035 -0.0023 -0.0655 0.0132
|
|||
|
9 C :fxyy -0.0005 -0.0029 -0.0263 0.0035 -0.0023 -0.0655 0.0132
|
|||
|
10 C :fxzz -0.0008 -0.0015 -0.0270 0.0076 0.0013 -0.0613 -0.0004
|
|||
|
11 C :fxxx -0.0034 -0.0391 -0.4860 0.0698 -0.0351 -1.3152 0.1854
|
|||
|
12 C :fxyy -0.0034 -0.0391 -0.4860 0.0698 -0.0351 -1.3152 0.1854
|
|||
|
13 C :fxzz -0.0097 -0.0333 -0.4872 0.0543 -0.0525 -1.3290 0.3633
|
|||
|
14 C :g500 0.0001 0.0025 0.0083 0.0745 -0.1770 0.0072 -0.2132
|
|||
|
15 C :g500 0.0001 0.0025 0.0083 0.0745 -0.1770 0.0072 -0.2132
|
|||
|
16 C :g500 -0.0006 0.0024 0.0085 0.0744 -0.1781 0.0067 -0.2252
|
|||
|
17 O :px -0.8652 0.3766 0.0182 -0.6602 -0.1464 -0.1360 -0.1879
|
|||
|
18 O :px -0.0033 0.0530 0.0396 1.1946 0.5909 0.1306 -0.2277
|
|||
|
19 O :px 0.0454 -0.2102 -0.1420 -4.5705 -2.2437 -0.4999 0.8239
|
|||
|
20 O :px -0.0615 0.1634 0.1532 1.7681 1.5287 0.2454 0.5934
|
|||
|
21 O :dxz 0.0021 0.0006 -0.0025 0.0004 0.0065 -0.0038 -0.0573
|
|||
|
22 O :dxz 0.0033 0.0037 0.0059 0.0005 0.0062 0.0060 0.1395
|
|||
|
23 O :dxz 0.0177 0.0081 -0.0060 0.0089 -0.0237 -0.0029 -1.0182
|
|||
|
24 O :fxxx -0.0005 0.0010 0.0002 0.0196 0.0098 0.0013 -0.0043
|
|||
|
25 O :fxyy -0.0005 0.0010 0.0002 0.0196 0.0098 0.0013 -0.0043
|
|||
|
26 O :fxzz -0.0010 0.0010 0.0005 0.0187 0.0069 0.0013 -0.0020
|
|||
|
27 O :fxxx -0.0046 0.0236 0.0137 0.5044 0.2446 0.0490 -0.0981
|
|||
|
28 O :fxyy -0.0046 0.0236 0.0137 0.5044 0.2446 0.0490 -0.0981
|
|||
|
29 O :fxzz -0.0085 0.0229 0.0170 0.5080 0.2508 0.0522 -0.1091
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 C :px 0.0101 0.0748 1.0318 0.0000
|
|||
|
2 C :px -0.1778 0.0348 -2.5408 -0.0000
|
|||
|
3 C :px 0.8418 0.0551 11.7492 -0.0000
|
|||
|
4 C :px -0.0403 0.4339 -1.3382 -0.0000
|
|||
|
5 C :dxz -0.9306 0.5349 -0.0249 -0.0000
|
|||
|
6 C :dxz 5.6578 -3.3151 0.1895 0.0000
|
|||
|
7 C :dxz -0.9354 0.9064 -0.0539 0.0000
|
|||
|
8 C :fxxx -0.0065 0.0015 -0.0963 0.0173
|
|||
|
9 C :fxyy -0.0065 0.0015 -0.0963 -0.0519
|
|||
|
10 C :fxzz -0.0027 -0.0334 -0.1012 0.0000
|
|||
|
11 C :fxxx -0.0869 -0.0944 -1.6991 0.1811
|
|||
|
12 C :fxyy -0.0869 -0.0944 -1.6991 -0.5433
|
|||
|
13 C :fxzz -0.1398 0.1943 -1.6668 0.0000
|
|||
|
14 C :g500 -0.4797 0.2721 -0.0139 0.0226
|
|||
|
15 C :g500 -0.4797 0.2721 -0.0139 -0.0678
|
|||
|
16 C :g500 -0.4813 0.2726 -0.0160 -0.0000
|
|||
|
17 O :px -0.3041 -0.5508 0.0625 0.0000
|
|||
|
18 O :px -1.6489 -3.4025 0.4262 -0.0000
|
|||
|
19 O :px 6.1147 12.5256 -1.5391 -0.0000
|
|||
|
20 O :px -0.5277 -1.7256 0.2335 -0.0000
|
|||
|
21 O :dxz 0.0351 -0.0043 -0.0063 0.0000
|
|||
|
22 O :dxz -0.1124 0.0477 0.0375 -0.0000
|
|||
|
23 O :dxz 0.4828 0.2510 -0.0474 0.0000
|
|||
|
24 O :fxxx -0.0251 -0.0542 0.0044 -0.0054
|
|||
|
25 O :fxyy -0.0251 -0.0542 0.0044 0.0162
|
|||
|
26 O :fxzz -0.0297 -0.0478 0.0051 0.0000
|
|||
|
27 O :fxxx -0.7068 -1.4255 0.1672 -0.0727
|
|||
|
28 O :fxyy -0.7068 -1.4255 0.1672 0.2181
|
|||
|
29 O :fxzz -0.6735 -1.4724 0.1519 0.0000
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :py -0.2780 -0.8073 -0.5333 0.1129 0.0479 -1.2290 -0.0521
|
|||
|
2 C :py -0.0034 -0.0672 1.0279 0.1230 -0.0863 -2.8849 0.5136
|
|||
|
3 C :py 0.0363 0.3477 -4.7399 -0.5998 0.3945 12.2292 -2.0723
|
|||
|
4 C :py -0.0169 -0.3373 2.0131 -0.3294 -0.6864 -1.3151 -0.0141
|
|||
|
5 C :dyz -0.0030 0.0055 -0.0182 0.1557 -0.3748 0.0118 -0.4305
|
|||
|
6 C :dyz -0.0126 -0.0214 0.0839 -0.7873 1.9218 -0.0764 2.5764
|
|||
|
7 C :dyz -0.0302 0.0263 -0.0413 0.4453 -1.4897 0.0038 -1.0890
|
|||
|
8 C :fxxy -0.0005 -0.0029 0.0263 0.0035 -0.0023 -0.0655 0.0132
|
|||
|
9 C :fyyy -0.0005 -0.0029 0.0263 0.0035 -0.0023 -0.0655 0.0132
|
|||
|
10 C :fyzz -0.0008 -0.0015 0.0270 0.0076 0.0013 -0.0613 -0.0004
|
|||
|
11 C :fxxy -0.0034 -0.0391 0.4860 0.0698 -0.0351 -1.3152 0.1854
|
|||
|
12 C :fyyy -0.0034 -0.0391 0.4860 0.0698 -0.0351 -1.3152 0.1854
|
|||
|
13 C :fyzz -0.0097 -0.0333 0.4872 0.0543 -0.0525 -1.3290 0.3633
|
|||
|
14 C :g500 0.0001 0.0025 -0.0083 0.0745 -0.1770 0.0072 -0.2132
|
|||
|
15 C :g500 0.0001 0.0025 -0.0083 0.0745 -0.1770 0.0072 -0.2132
|
|||
|
16 C :g500 -0.0006 0.0024 -0.0085 0.0744 -0.1781 0.0067 -0.2252
|
|||
|
17 O :py -0.8652 0.3766 -0.0182 -0.6602 -0.1464 -0.1360 -0.1879
|
|||
|
18 O :py -0.0033 0.0530 -0.0396 1.1946 0.5909 0.1306 -0.2277
|
|||
|
19 O :py 0.0454 -0.2102 0.1420 -4.5705 -2.2437 -0.4999 0.8239
|
|||
|
20 O :py -0.0615 0.1634 -0.1532 1.7681 1.5287 0.2454 0.5934
|
|||
|
21 O :dyz 0.0021 0.0006 0.0025 0.0004 0.0065 -0.0038 -0.0573
|
|||
|
22 O :dyz 0.0033 0.0037 -0.0059 0.0005 0.0062 0.0060 0.1395
|
|||
|
23 O :dyz 0.0177 0.0081 0.0060 0.0089 -0.0237 -0.0029 -1.0182
|
|||
|
24 O :fxxy -0.0005 0.0010 -0.0002 0.0196 0.0098 0.0013 -0.0043
|
|||
|
25 O :fyyy -0.0005 0.0010 -0.0002 0.0196 0.0098 0.0013 -0.0043
|
|||
|
26 O :fyzz -0.0010 0.0010 -0.0005 0.0187 0.0069 0.0013 -0.0020
|
|||
|
27 O :fxxy -0.0046 0.0236 -0.0137 0.5044 0.2446 0.0490 -0.0981
|
|||
|
28 O :fyyy -0.0046 0.0236 -0.0137 0.5044 0.2446 0.0490 -0.0981
|
|||
|
29 O :fyzz -0.0085 0.0229 -0.0170 0.5080 0.2508 0.0522 -0.1091
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 C :py 0.0101 0.0748 1.0318 0.0000
|
|||
|
2 C :py -0.1778 0.0348 -2.5408 -0.0000
|
|||
|
3 C :py 0.8418 0.0551 11.7492 -0.0000
|
|||
|
4 C :py -0.0403 0.4339 -1.3382 0.0000
|
|||
|
5 C :dyz -0.9306 0.5349 -0.0249 0.0000
|
|||
|
6 C :dyz 5.6578 -3.3151 0.1895 0.0000
|
|||
|
7 C :dyz -0.9354 0.9064 -0.0539 -0.0000
|
|||
|
8 C :fxxy -0.0065 0.0015 -0.0963 -0.0519
|
|||
|
9 C :fyyy -0.0065 0.0015 -0.0963 0.0173
|
|||
|
10 C :fyzz -0.0027 -0.0334 -0.1012 0.0000
|
|||
|
11 C :fxxy -0.0869 -0.0944 -1.6991 -0.5433
|
|||
|
12 C :fyyy -0.0869 -0.0944 -1.6991 0.1811
|
|||
|
13 C :fyzz -0.1398 0.1943 -1.6668 0.0000
|
|||
|
14 C :g500 -0.4797 0.2721 -0.0139 -0.0678
|
|||
|
15 C :g500 -0.4797 0.2721 -0.0139 0.0226
|
|||
|
16 C :g500 -0.4813 0.2726 -0.0160 -0.0000
|
|||
|
17 O :py -0.3041 -0.5508 0.0625 0.0000
|
|||
|
18 O :py -1.6489 -3.4025 0.4262 -0.0000
|
|||
|
19 O :py 6.1147 12.5256 -1.5391 0.0000
|
|||
|
20 O :py -0.5277 -1.7256 0.2335 -0.0000
|
|||
|
21 O :dyz 0.0351 -0.0043 -0.0063 -0.0000
|
|||
|
22 O :dyz -0.1124 0.0477 0.0375 0.0000
|
|||
|
23 O :dyz 0.4828 0.2510 -0.0474 0.0000
|
|||
|
24 O :fxxy -0.0251 -0.0542 0.0044 0.0162
|
|||
|
25 O :fyyy -0.0251 -0.0542 0.0044 -0.0054
|
|||
|
26 O :fyzz -0.0297 -0.0478 0.0051 0.0000
|
|||
|
27 O :fxxy -0.7068 -1.4255 0.1672 0.2181
|
|||
|
28 O :fyyy -0.7068 -1.4255 0.1672 -0.0727
|
|||
|
29 O :fyzz -0.6735 -1.4724 0.1519 -0.0000
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :dxy -0.3992 -0.0267 -1.1487 0.1399 -0.7764 2.5632 0.2581
|
|||
|
2 C :dxy 2.0594 0.1168 6.9435 -0.8360 3.4783 -11.6434 -1.1815
|
|||
|
3 C :dxy -1.3006 -0.2503 -1.2357 0.2309 -0.3832 1.0201 0.2189
|
|||
|
4 C :fxyz -0.0007 -0.0250 -0.0085 -0.1030 0.0005 0.0023 0.0144
|
|||
|
5 C :fxyz -0.0004 0.2096 0.0953 1.0314 -0.2541 -0.0927 0.1061
|
|||
|
6 C :g500 -0.1920 -0.0108 -0.5917 0.0717 -0.3888 1.2186 0.1267
|
|||
|
7 C :g500 -0.1920 -0.0108 -0.5917 0.0717 -0.3888 1.2186 0.1267
|
|||
|
8 C :g500 -0.1910 -0.0076 -0.5945 0.0685 -0.2631 1.2717 0.0752
|
|||
|
9 O :dxy -0.0070 0.0814 -0.0026 -0.0176 -0.0153 0.0059 0.0117
|
|||
|
10 O :dxy 0.0182 -0.2577 0.0171 0.0300 0.1764 -0.0643 0.9953
|
|||
|
11 O :dxy -0.0430 1.0162 0.0368 -0.4321 -0.0153 0.0282 -0.7683
|
|||
|
12 O :fxyz 0.0014 0.0000 0.0034 0.0079 0.0848 0.0308 -0.0089
|
|||
|
13 O :fxyz -0.0030 -0.0072 -0.0288 -0.0784 -0.9556 -0.3549 0.0901
|
|||
|
14 O :g500 -0.0019 0.0160 -0.0016 -0.0000 -0.0043 0.0014 0.0338
|
|||
|
15 O :g500 -0.0019 0.0160 -0.0016 -0.0000 -0.0043 0.0014 0.0338
|
|||
|
16 O :g500 -0.0024 0.0164 -0.0012 0.0002 -0.0013 0.0018 0.0364
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 C :dxy -0.0000 -0.0313 -0.0135
|
|||
|
2 C :dxy 0.0000 0.1400 0.1395
|
|||
|
3 C :dxy -0.0000 0.0461 -0.0495
|
|||
|
4 C :fxyz -0.0000 0.1062 1.1861
|
|||
|
5 C :fxyz 0.0000 0.0540 -0.5992
|
|||
|
6 C :g500 -0.2887 -0.1224 -0.0036
|
|||
|
7 C :g500 0.2887 -0.1224 -0.0036
|
|||
|
8 C :g500 -0.0000 0.6291 -0.0835
|
|||
|
9 O :dxy -0.0000 -0.0059 -0.0275
|
|||
|
10 O :dxy 0.0000 0.1112 0.0617
|
|||
|
11 O :dxy 0.0000 -0.1773 0.1352
|
|||
|
13 O :fxyz 0.0000 0.3167 -0.1255
|
|||
|
14 O :g500 -0.0012 -0.0053 -0.0119
|
|||
|
15 O :g500 0.0012 -0.0053 -0.0119
|
|||
|
16 O :g500 0.0000 0.0365 -0.0276
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 2.55 seconds
|
|||
|
Total wall time used in SIRIUS : 1.18 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Sun Jan 26 08:40:52 2020
|
|||
|
Host name : nazare088.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 337
|
|||
|
Number of t2 amplitudes : 118408
|
|||
|
Total number of amplitudes in ccsd : 118745
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -113.0039189547536864
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -112.9966271911492726
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -113.0404860626325814
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -113.1038007193545667
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -113.1429647348241048
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -113.1024589810991756
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -113.1254528669461621
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -113.1302477033282088
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -113.1325671637543024
|
|||
|
Iter. 9: Coupled cluster CC2 energy : -113.1321403085812420
|
|||
|
Iter. 10: Coupled cluster CC2 energy : -113.1320759148660358
|
|||
|
Iter. 11: Coupled cluster CC2 energy : -113.1319185924400443
|
|||
|
Iter. 12: Coupled cluster CC2 energy : -113.1317642554994762
|
|||
|
Iter. 13: Coupled cluster CC2 energy : -113.1317679602846056
|
|||
|
Iter. 14: Coupled cluster CC2 energy : -113.1317577899304325
|
|||
|
Iter. 15: Coupled cluster CC2 energy : -113.1317555777770849
|
|||
|
Iter. 16: Coupled cluster CC2 energy : -113.1317551968902819
|
|||
|
Iter. 17: Coupled cluster CC2 energy : -113.1317550520650173
|
|||
|
Iter. 18: Coupled cluster CC2 energy : -113.1317551706438707
|
|||
|
Iter. 19: Coupled cluster CC2 energy : -113.1317551258179606
|
|||
|
Iter. 20: Coupled cluster CC2 energy : -113.1317551401415926
|
|||
|
Iter. 21: Coupled cluster CC2 energy : -113.1317551485552002
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -113.131755148555
|
|||
|
Final 2-norm of the CC vector function: 5.52674039D-08
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.4809900733
|
|||
|
|
|||
|
Total MP2 energy: -113.0039189548
|
|||
|
|
|||
|
Total CC2 energy: -113.1317551486
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------+
|
|||
|
! CC2 Excitation Energies !
|
|||
|
+--------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 118745
|
|||
|
Converging for 1 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.276
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1914173473 5.2087309832
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.940337801205544
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.2087 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 79.4288 %
|
|||
|
|
|||
|
Double Excitation Contribution : 20.5712 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.9650
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | 0.597141 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.597424 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.165733 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.278701 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.165815 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9199
|
|||
|
|
|||
|
Printed all single excitations greater than 0.178246
|
|||
|
|
|||
|
Printed all double excitations greater than 0.090711
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 237153
|
|||
|
Converging for 1 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.276
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1390404204 3.7834822989
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.992714728202728
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.7835 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8450 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.2996 % / 0.8554 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5403
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | 0.676822 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.676927 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.120573 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9648
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196820
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035525
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
Converging for 1 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2142928659 5.8312055063
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.917462282699105
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.8312 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.3782 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.6218 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9008
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.921193 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | -0.069803 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.120890 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.099829 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.088238 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.143131 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9520
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189080
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065182
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
Converging for 1 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1759904500 4.7889437523
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.955764698553736
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7889 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2941 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7725 % / 1.9334 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9964
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 94 | | -0.232032 |
|
|||
|
| 2 1 | 1 5 | 125 | | 0.932443 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.047984 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.062674 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.036704 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.047024 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9660
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197276
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032899
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
Converging for 1 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2142928659 5.8312055063
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.917462282699105
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.8312 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.3782 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.6218 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9008
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.921193 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | -0.069803 |
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.143131 |
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.088238 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.099829 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.120890 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9520
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189080
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065182
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
Converging for 1 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1759904500 4.7889437523
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.955764698553736
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7889 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2941 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7725 % / 1.9334 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9964
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 94 | | -0.232032 |
|
|||
|
| 3 1 | 1 5 | 125 | | 0.932443 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.047024 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.036704 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.062674 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.047984 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9660
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197276
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032899
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 99072
|
|||
|
Converging for 1 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 81
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1854492725 5.0463314062
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.946305876026940
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.0463 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 85.3355 %
|
|||
|
|
|||
|
Double Excitation Contribution : 14.6645 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.4123
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | -0.638060 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.638152 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.151140 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.151116 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.151117 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.151139 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9517
|
|||
|
|
|||
|
Printed all single excitations greater than 0.184754
|
|||
|
|
|||
|
Printed all double excitations greater than 0.076588
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 198002
|
|||
|
Converging for 1 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 81
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1648409016 4.4855491059
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.966914246992701
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4855 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1384 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5591 % / 3.3025 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9896
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.677178 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.677142 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.067039 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.067042 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.073223 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.073223 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9679
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196100
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039302
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 337
|
|||
|
Number of t2 amplitudes : 118408
|
|||
|
Total number of amplitudes in ccsd : 118745
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -113.1317551485552002
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -112.8530331245453198
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -112.9770699302648467
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -113.0072767046711846
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -113.0020032049847885
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -112.9965803469674057
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -112.9947384167897866
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -112.9937986890229240
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -112.9936846465956677
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -112.9936530043532343
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -112.9936688855450200
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -112.9936496389595106
|
|||
|
Iter. 12: Coupled cluster CCSD energy : -112.9936522928235405
|
|||
|
Iter. 13: Coupled cluster CCSD energy : -112.9936516666086845
|
|||
|
Iter. 14: Coupled cluster CCSD energy : -112.9936512865927369
|
|||
|
Iter. 15: Coupled cluster CCSD energy : -112.9936516345694457
|
|||
|
Iter. 16: Coupled cluster CCSD energy : -112.9936520810325078
|
|||
|
Iter. 17: Coupled cluster CCSD energy : -112.9936520367224801
|
|||
|
Iter. 18: Coupled cluster CCSD energy : -112.9936521007155932
|
|||
|
Iter. 19: Coupled cluster CCSD energy : -112.9936520943774525
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -112.993652094377
|
|||
|
Final 2-norm of the CC vector function: 2.04256629D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.4809900733
|
|||
|
|
|||
|
Total RSTAR energy: -113.1317551486
|
|||
|
|
|||
|
Total CCSD energy: -112.9936520944
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
Gamma-intermediate calculated
|
|||
|
BF-intermediate calculated
|
|||
|
C-intermediate calculated
|
|||
|
D-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating triplet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Triplet D and CD intermediate calculated
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+---------------------------+
|
|||
|
! CCSD Excitation Energies !
|
|||
|
+---------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 118745
|
|||
|
Converging for 1 roots.
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1052469633 2.8639155552
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.888405131079608
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.8639 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.4778 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.5222 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0825
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | 0.659645 |
|
|||
|
| 3 3 | 1 1 | 307 | | -0.659648 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.147719 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.147717 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9560
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190240
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061716
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 237153
|
|||
|
Converging for 1 roots.
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.0612471068 1.6666185556
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.932404987549546
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 1.6666 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9341 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.0589 % / 1.0071 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8851
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | 0.681566 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.681630 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 1 5 | 276 221 | (+) 38171 | -0.029373 |
|
|||
|
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.031229 |
|
|||
|
| 3 1 3 1 | 1 1 1 5 | 307 221 | (+) 47192 | -0.029375 |
|
|||
|
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.031232 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.070875 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9684
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197923
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028747
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
Converging for 1 roots.
|
|||
|
Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1474156013 4.0113825649
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.846236493100193
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0114 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.9114 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.0886 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3709
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.934657 |
|
|||
|
| 2 1 | 2 5 | 126 | | -0.194138 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | -0.067799 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.142390 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.083207 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9711
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191741
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056881
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
Converging for 1 roots.
|
|||
|
Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1085140224 2.9528167548
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.885138072010903
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.9528 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2758 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2725 % / 1.4517 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5497
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.949931 |
|
|||
|
| 2 1 | 2 5 | 126 | | -0.204923 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.030744 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.054913 |
|
|||
|
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.037038 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9745
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198268
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026262
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
Converging for 1 roots.
|
|||
|
Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1474156013 4.0113825649
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.846236493100193
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0114 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.9114 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.0886 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3709
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.934657 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.194138 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | -0.067799 |
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.083207 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.142390 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9711
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191741
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056881
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
Converging for 1 roots.
|
|||
|
Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1085140224 2.9528167548
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.885138072010918
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.9528 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2758 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2725 % / 1.4517 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5497
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.949931 |
|
|||
|
| 3 1 | 2 5 | 126 | | 0.204923 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.037038 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.054913 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.030744 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9745
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198268
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026262
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 99072
|
|||
|
Converging for 1 roots.
|
|||
|
Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1023827787 2.7859771283
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.891269315653645
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.7860 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.4205 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.5795 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9073
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | -0.655830 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.655930 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.122646 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.122625 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.122624 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.122647 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9594
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189125
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065052
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 198002
|
|||
|
Converging for 1 roots.
|
|||
|
Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.0846950658 2.3046699757
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.908957028595836
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.3047 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4300 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3501 % / 2.2199 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1572
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.684136 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.684107 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.033722 |
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.044312 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.044314 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.055859 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.055856 |
|
|||
|
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | 0.033724 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197413
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032062
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 337
|
|||
|
Number of t2 amplitudes : 118408
|
|||
|
Total number of amplitudes in ccsd : 118745
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -112.9936520943774525
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -113.0752965200572646
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -113.0665369301654977
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -113.0822086526373340
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -113.0919073316208454
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -113.0910548594500824
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -113.0913583669486400
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -113.0914950052729182
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -113.0915149906752077
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -113.0915111205857784
|
|||
|
Iter. 10: Coupled cluster CC3 energy : -113.0915137468458482
|
|||
|
Iter. 11: Coupled cluster CC3 energy : -113.0915159705939885
|
|||
|
Iter. 12: Coupled cluster CC3 energy : -113.0915208193736277
|
|||
|
Iter. 13: Coupled cluster CC3 energy : -113.0915225214328501
|
|||
|
Iter. 14: Coupled cluster CC3 energy : -113.0915234784130803
|
|||
|
Iter. 15: Coupled cluster CC3 energy : -113.0915236156702406
|
|||
|
Iter. 16: Coupled cluster CC3 energy : -113.0915235803259122
|
|||
|
Iter. 17: Coupled cluster CC3 energy : -113.0915235902809997
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -113.091523590281
|
|||
|
Final 2-norm of the CC vector function: 8.62863289D-08
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.4809900733
|
|||
|
|
|||
|
Total RSTAR energy: -112.9936520944
|
|||
|
|
|||
|
Total CC3 energy: -113.0915235903
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
Gamma-intermediate calculated
|
|||
|
BF-intermediate calculated
|
|||
|
C-intermediate calculated
|
|||
|
D-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating triplet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Triplet D and CD intermediate calculated
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------+
|
|||
|
! CC3 Excitation Energies !
|
|||
|
+--------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 118745
|
|||
|
Converging for 1 roots.
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.105247
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1510105805 4.1092069261
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.940513009769873
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1092 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 83.7104 %
|
|||
|
|
|||
|
Double Excitation Contribution : 16.2896 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2669
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | 0.634246 |
|
|||
|
| 3 3 | 1 1 | 307 | | -0.634243 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.213550 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.104151 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.213549 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.104150 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9578
|
|||
|
|
|||
|
Printed all single excitations greater than 0.182987
|
|||
|
|
|||
|
Printed all double excitations greater than 0.080721
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.151011
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.149983 4.081254
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.149983
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.150007 4.081908
|
|||
|
|
|||
|
Converged root to diff. -0.000024 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -112.941516220260468
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0819 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 83.0601 %
|
|||
|
|
|||
|
Double Excitation Contribution : 16.9399 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2143
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | 0.631650 |
|
|||
|
| 3 3 | 1 1 | 307 | | -0.631650 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.219457 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.107004 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.219457 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.107003 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9577
|
|||
|
|
|||
|
Printed all single excitations greater than 0.182275
|
|||
|
|
|||
|
Printed all double excitations greater than 0.082316
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 237153
|
|||
|
Converging for 1 roots.
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.061247
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1116007792 3.0368116797
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.979922811126812
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.0368 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5535 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.2858 % / 1.1607 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2929
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | 0.675543 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.675573 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.118989 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9628
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196523
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037130
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.111601
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.111779 3.041656
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.111779
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.111781 3.041727
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -112.979742187472326
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.0417 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3172 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.5233 % / 1.1595 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1140
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 276 | | 0.674639 |
|
|||
|
| 3 3 | 1 1 | 307 | | 0.674660 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.127066 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9625
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196283
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038381
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
Converging for 1 roots.
|
|||
|
Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.147416
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1759974343 4.7891338048
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.915526155976210
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7891 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.4678 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.5322 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9146
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.927043 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | -0.075496 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.079623 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.151656 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.096251 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.066036 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9529
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189175
|
|||
|
|
|||
|
Printed all double excitations greater than 0.064907
|
|||
|
Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.175997
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.175684 4.780600
|
|||
|
Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.175684
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.175689 4.780743
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -112.915834519555375
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7807 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.2988 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.7012 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8887
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 125 | | 0.926175 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 24 30 5 3 | 148 140 | 31562 | -0.075599 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.080699 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.153868 |
|
|||
|
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.097406 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.066125 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9527
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188996
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065425
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
Converging for 1 roots.
|
|||
|
Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.108514
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1355544547 3.6886243470
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.955969135626972
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6886 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2446 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5145 % / 2.2409 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9408
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 94 | | -0.237448 |
|
|||
|
| 2 1 | 1 5 | 125 | | 0.935299 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.047145 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.064104 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.057238 |
|
|||
|
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.047110 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.035943 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9717
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197225
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033199
|
|||
|
Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.135554
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.135182 3.678496
|
|||
|
Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.135182
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.135185 3.678583
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -112.956338159350224
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6786 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2042 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5210 % / 2.2748 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8964
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 94 | | -0.238712 |
|
|||
|
| 2 1 | 1 5 | 125 | | 0.934848 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.047686 |
|
|||
|
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.064753 |
|
|||
|
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.058090 |
|
|||
|
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.047511 |
|
|||
|
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.036501 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9718
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197184
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033441
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108480
|
|||
|
Converging for 1 roots.
|
|||
|
Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.147416
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1759974343 4.7891338048
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.915526155976195
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7891 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.4678 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.5322 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9146
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.927043 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | -0.075496 |
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.096251 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.151656 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.079623 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.066036 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9529
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189175
|
|||
|
|
|||
|
Printed all double excitations greater than 0.064907
|
|||
|
Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.175997
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.175684 4.780600
|
|||
|
Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.175684
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.175689 4.780743
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -112.915834519555361
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7807 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.2988 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.7012 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8887
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 125 | | 0.926175 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 24 30 5 3 | 148 140 | 31562 | -0.075599 |
|
|||
|
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.097406 |
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.153868 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.080699 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.066125 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9527
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188996
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065425
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216734
|
|||
|
Converging for 1 roots.
|
|||
|
Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.108514
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1355544547 3.6886243470
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.955969135626972
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6886 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2446 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5145 % / 2.2409 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9408
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 94 | | -0.237448 |
|
|||
|
| 3 1 | 1 5 | 125 | | 0.935299 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.057238 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.064104 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.035943 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.047145 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.047110 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9717
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197225
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033199
|
|||
|
Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.135554
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.135182 3.678496
|
|||
|
Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.135182
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.135185 3.678583
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -112.956338159350210
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6786 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2042 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5210 % / 2.2748 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8964
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 94 | | -0.238712 |
|
|||
|
| 3 1 | 1 5 | 125 | | 0.934848 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.058090 |
|
|||
|
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.064753 |
|
|||
|
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.036501 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.047686 |
|
|||
|
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.047511 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9718
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197184
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033441
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 99072
|
|||
|
Converging for 1 roots.
|
|||
|
Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.102383
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1485989144 4.0435821538
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.942924675850250
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0436 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 79.8749 %
|
|||
|
|
|||
|
Double Excitation Contribution : 20.1251 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.9922
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | -0.619548 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.619637 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.186178 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.186149 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.186149 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.186180 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9521
|
|||
|
|
|||
|
Printed all single excitations greater than 0.178745
|
|||
|
|
|||
|
Printed all double excitations greater than 0.089722
|
|||
|
Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.148599
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.147861 4.023499
|
|||
|
Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.147861
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.147883 4.024111
|
|||
|
|
|||
|
Converged root to diff. -0.000023 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -112.943640232091681
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0241 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 78.8615 %
|
|||
|
|
|||
|
Double Excitation Contribution : 21.1385 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.9315
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | -0.615489 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.615575 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.192178 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.192149 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.192150 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.192180 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9516
|
|||
|
|
|||
|
Printed all single excitations greater than 0.177608
|
|||
|
|
|||
|
Printed all double excitations greater than 0.091953
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 198002
|
|||
|
Converging for 1 roots.
|
|||
|
Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.084695
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1343342629 3.6554212396
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.957189327408074
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6554 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1641 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3274 % / 4.5086 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4361
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.675939 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.675916 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.071979 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.071981 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.092538 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.092534 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9702
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195104
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043981
|
|||
|
Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.134334
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.134036 3.647292
|
|||
|
Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.134036
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.134032 3.647193
|
|||
|
|
|||
|
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -112.957491726970531
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6472 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8283 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3273 % / 4.8445 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2820
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 112 | | 0.674633 |
|
|||
|
| 3 2 | 1 1 | 81 | | 0.674613 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.076218 |
|
|||
|
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.076220 |
|
|||
|
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.096807 |
|
|||
|
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.096803 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9698
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194760
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045483
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.4809900733
|
|||
|
Total MP2 energy: -113.0039189548
|
|||
|
Total CC2 energy: -113.1317551486
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1914173 | 5.20873 | 42011.251 | 79.43 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1390404 | 3.78348 | 30515.845 | 96.84 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.2142929 | 5.83121 | 47031.847 | 89.38 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1759905 | 4.78894 | 38625.439 | 97.29 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.2142929 | 5.83121 | 47031.847 | 89.38 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1759905 | 4.78894 | 38625.439 | 97.29 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.1854493 | 5.04633 | 40701.410 | 85.34 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.1648409 | 4.48555 | 36178.396 | 96.14 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -112.9403378012
|
|||
|
1 ^3A1 -112.9927147282
|
|||
|
1 ^1B1 -112.9174622827
|
|||
|
1 ^3B1 -112.9557646986
|
|||
|
1 ^1B2 -112.9174622827
|
|||
|
1 ^3B2 -112.9557646986
|
|||
|
1 ^1A2 -112.9463058760
|
|||
|
1 ^3A2 -112.9669142470
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.4809900733
|
|||
|
Total RSTAR energy: -113.1317551486
|
|||
|
Total CCSD energy: -112.9936520944
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1052470 | 2.86392 | 23099.038 | 90.48 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.0612471 | 1.66662 | 13442.186 | 97.93 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1474156 | 4.01138 | 32353.984 | 91.91 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1085140 | 2.95282 | 23816.075 | 98.28 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1474156 | 4.01138 | 32353.984 | 91.91 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1085140 | 2.95282 | 23816.075 | 98.28 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.1023828 | 2.78598 | 22470.422 | 89.42 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.0846951 | 2.30467 | 18588.418 | 97.43 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -112.8884051311
|
|||
|
1 ^3A1 -112.9324049875
|
|||
|
1 ^1B1 -112.8462364931
|
|||
|
1 ^3B1 -112.8851380720
|
|||
|
1 ^1B2 -112.8462364931
|
|||
|
1 ^3B2 -112.8851380720
|
|||
|
1 ^1A2 -112.8912693157
|
|||
|
1 ^3A2 -112.9089570286
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.4809900733
|
|||
|
Total RSTAR energy: -112.9936520944
|
|||
|
Total CC3 energy: -113.0915235903
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1500074 | 4.08191 | 32922.812 | 83.06 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1117814 | 3.04173 | 24533.182 | 96.32 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1756891 | 4.78074 | 38559.294 | 89.30 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1351854 | 3.67858 | 29669.772 | 97.20 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1756891 | 4.78074 | 38559.294 | 89.30 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1351854 | 3.67858 | 29669.772 | 97.20 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.1478834 | 4.02411 | 32456.645 | 78.86 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.1340319 | 3.64719 | 29416.594 | 94.83 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -112.9415162203
|
|||
|
1 ^3A1 -112.9797421875
|
|||
|
1 ^1B1 -112.9158345196
|
|||
|
1 ^3B1 -112.9563381594
|
|||
|
1 ^1B2 -112.9158345196
|
|||
|
1 ^3B2 -112.9563381594
|
|||
|
1 ^1A2 -112.9436402321
|
|||
|
1 ^3A2 -112.9574917270
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 36936.188 9620.113
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Sun Jan 26 11:21:12 2020
|
|||
|
Host name : nazare088.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 10 hours 15 minutes 44 seconds
|
|||
|
Total wall time used in DALTON: 2 hours 40 minutes 24 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Sun Jan 26 11:21:12 2020
|
|||
|
Host name : nazare088.cluster
|