15867 lines
646 KiB
Plaintext
15867 lines
646 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) : Wed Oct 9 10:09:28 2019
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Host name : nazare086.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ
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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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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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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-pVTZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 2.600
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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: N2/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: 9.00000
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Number of symmetry independent centers: 2
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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 = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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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: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 1.30000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
|
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
|
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|
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
|
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Reflection in the xz-plane
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Reflection in the xy-plane
|
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* Group multiplication table
|
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| E C2z C2y C2x i Oxy Oxz Oyz
|
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
|
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
|
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
|
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
|
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|
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* Character table
|
|||
|
|
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| E C2z C2y C2x i Oxy Oxz Oyz
|
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-----+----------------------------------------
|
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
|
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B2g | 1 -1 1 -1 1 -1 1 -1
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B3g | 1 -1 -1 1 1 -1 -1 1
|
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Au | 1 1 1 1 -1 -1 -1 -1
|
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|
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* Direct product table
|
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|
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
|
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
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B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
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B1u | B1u B2g B3g Au Ag B3u B2u B1g
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B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
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B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
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Au | Au B3g B2g B1u B1g B2u B3u Ag
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|
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|
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Isotopic Masses
|
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---------------
|
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|
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|
F _1 18.998403
|
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F _2 18.998403
|
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|
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|
Total mass: 37.996806 amu
|
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Natural abundance: 100.000 %
|
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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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|
--------------------
|
|||
|
|
|||
|
Number of atom types : 1
|
|||
|
Total number of atoms: 2
|
|||
|
|
|||
|
Basis set used is "cc-pVTZ" from the basis set library.
|
|||
|
|
|||
|
label atoms charge prim cont basis
|
|||
|
----------------------------------------------------------------------
|
|||
|
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 18.0000 94 70
|
|||
|
----------------------------------------------------------------------
|
|||
|
Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
|||
|
|
|||
|
Threshold for neglecting AO integrals: 1.00D-12
|
|||
|
|
|||
|
|
|||
|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.3000000000
|
|||
|
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3000000000
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 F z [ 3 - 6 ]/2
|
|||
|
|
|||
|
Symmetry B3u ( 2)
|
|||
|
|
|||
|
2 F x [ 1 + 4 ]/2
|
|||
|
|
|||
|
Symmetry B2u ( 3)
|
|||
|
|
|||
|
3 F y [ 2 + 5 ]/2
|
|||
|
|
|||
|
Symmetry B1u ( 5)
|
|||
|
|
|||
|
4 F z [ 3 + 6 ]/2
|
|||
|
|
|||
|
Symmetry B2g ( 6)
|
|||
|
|
|||
|
5 F x [ 1 - 4 ]/2
|
|||
|
|
|||
|
Symmetry B3g ( 7)
|
|||
|
|
|||
|
6 F y [ 2 - 5 ]/2
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
F _1 F _2
|
|||
|
------ ------
|
|||
|
F _1: 0.000000
|
|||
|
F _2: 1.375861 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
|
|||
|
between atoms 2 and 1, "F _2" and "F _1".
|
|||
|
|
|||
|
Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: F _2 F _1 1.375861
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 17.981920 0.000000 1.000000 0.000000
|
|||
|
IC 17.981920 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 28104.84 MHz ( 0.937477 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 31.153846153846 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
|||
|
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 F s 1 + 2
|
|||
|
2 F s 3 + 4
|
|||
|
3 F s 5 + 6
|
|||
|
4 F s 7 + 8
|
|||
|
5 F pz 13 - 14
|
|||
|
6 F pz 19 - 20
|
|||
|
7 F pz 25 - 26
|
|||
|
8 F dxx 27 + 28
|
|||
|
9 F dyy 33 + 34
|
|||
|
10 F dzz 37 + 38
|
|||
|
11 F dxx 39 + 40
|
|||
|
12 F dyy 45 + 46
|
|||
|
13 F dzz 49 + 50
|
|||
|
14 F fxxz 55 - 56
|
|||
|
15 F fyyz 65 - 66
|
|||
|
16 F fzzz 69 - 70
|
|||
|
|
|||
|
|
|||
|
Symmetry B3u( 2)
|
|||
|
|
|||
|
17 F px 9 + 10
|
|||
|
18 F px 15 + 16
|
|||
|
19 F px 21 + 22
|
|||
|
20 F dxz 31 - 32
|
|||
|
21 F dxz 43 - 44
|
|||
|
22 F fxxx 51 + 52
|
|||
|
23 F fxyy 57 + 58
|
|||
|
24 F fxzz 61 + 62
|
|||
|
|
|||
|
|
|||
|
Symmetry B2u( 3)
|
|||
|
|
|||
|
25 F py 11 + 12
|
|||
|
26 F py 17 + 18
|
|||
|
27 F py 23 + 24
|
|||
|
28 F dyz 35 - 36
|
|||
|
29 F dyz 47 - 48
|
|||
|
30 F fxxy 53 + 54
|
|||
|
31 F fyyy 63 + 64
|
|||
|
32 F fyzz 67 + 68
|
|||
|
|
|||
|
|
|||
|
Symmetry B1g( 4)
|
|||
|
|
|||
|
33 F dxy 29 + 30
|
|||
|
34 F dxy 41 + 42
|
|||
|
35 F fxyz 59 - 60
|
|||
|
|
|||
|
|
|||
|
Symmetry B1u( 5)
|
|||
|
|
|||
|
36 F s 1 - 2
|
|||
|
37 F s 3 - 4
|
|||
|
38 F s 5 - 6
|
|||
|
39 F s 7 - 8
|
|||
|
40 F pz 13 + 14
|
|||
|
41 F pz 19 + 20
|
|||
|
42 F pz 25 + 26
|
|||
|
43 F dxx 27 - 28
|
|||
|
44 F dyy 33 - 34
|
|||
|
45 F dzz 37 - 38
|
|||
|
46 F dxx 39 - 40
|
|||
|
47 F dyy 45 - 46
|
|||
|
48 F dzz 49 - 50
|
|||
|
49 F fxxz 55 + 56
|
|||
|
50 F fyyz 65 + 66
|
|||
|
51 F fzzz 69 + 70
|
|||
|
|
|||
|
|
|||
|
Symmetry B2g( 6)
|
|||
|
|
|||
|
52 F px 9 - 10
|
|||
|
53 F px 15 - 16
|
|||
|
54 F px 21 - 22
|
|||
|
55 F dxz 31 + 32
|
|||
|
56 F dxz 43 + 44
|
|||
|
57 F fxxx 51 - 52
|
|||
|
58 F fxyy 57 - 58
|
|||
|
59 F fxzz 61 - 62
|
|||
|
|
|||
|
|
|||
|
Symmetry B3g( 7)
|
|||
|
|
|||
|
60 F py 11 - 12
|
|||
|
61 F py 17 - 18
|
|||
|
62 F py 23 - 24
|
|||
|
63 F dyz 35 + 36
|
|||
|
64 F dyz 47 + 48
|
|||
|
65 F fxxy 53 - 54
|
|||
|
66 F fyyy 63 - 64
|
|||
|
67 F fyzz 67 - 68
|
|||
|
|
|||
|
|
|||
|
Symmetry Au ( 8)
|
|||
|
|
|||
|
68 F dxy 29 - 30
|
|||
|
69 F dxy 41 - 42
|
|||
|
70 F fxyz 59 + 60
|
|||
|
|
|||
|
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
|||
|
|
|||
|
Symmetries of magnetic field: B3g(7) B2g(6) B1g(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
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
All dipole components are zero by symmetry
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
|
|||
|
HERMIT - Megabytes written: 4.644
|
|||
|
|
|||
|
Time used in TWOINT is 0.38 seconds
|
|||
|
Total CPU time used in HERMIT: 0.41 seconds
|
|||
|
Total wall time used in HERMIT: 0.10 seconds
|
|||
|
|
|||
|
|
|||
|
.----------------------------------.
|
|||
|
| End of Integral Section (HERMIT) |
|
|||
|
`----------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.--------------------------------------------.
|
|||
|
| Starting in Wave Function Section (SIRIUS) |
|
|||
|
`--------------------------------------------'
|
|||
|
|
|||
|
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
|||
|
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
|||
|
|
|||
|
*** Output from Huckel module :
|
|||
|
|
|||
|
Using EWMO model: F
|
|||
|
Using EHT model: T
|
|||
|
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 1
|
|||
|
-26.386051 -1.806110 -0.790261
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 2
|
|||
|
-0.804982
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 3
|
|||
|
-0.804982
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 5
|
|||
|
-26.386099 -1.446408 -0.555470
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 6
|
|||
|
-0.655018
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 7
|
|||
|
-0.655018
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 10:09:29 2019
|
|||
|
Host name : nazare086.cluster
|
|||
|
|
|||
|
Title lines from ".mol" input file:
|
|||
|
N2/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 EHT " input option
|
|||
|
|
|||
|
Wave function specification
|
|||
|
============================
|
|||
|
|
|||
|
For the specification of the Coupled Cluster: see later.
|
|||
|
|
|||
|
@ Wave function type --- CC ---
|
|||
|
@ Number of closed shell electrons 18
|
|||
|
@ 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 8 (point group: D2h)
|
|||
|
@ Reference state symmetry 1 (irrep name : Ag )
|
|||
|
|
|||
|
Orbital specifications
|
|||
|
======================
|
|||
|
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
|||
|
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
|||
|
--- | --- --- --- --- --- --- --- ---
|
|||
|
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
|
|||
|
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 9 | 3 1 1 0 2 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 18 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 )
|
|||
|
@ 1 -198.620845115 2.02D+00 -1.99D+02 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 2.001451
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -198.749874758 4.39D-01 -1.29D-01 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.999566
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -198.756253545 9.34D-02 -6.38D-03 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 2.001549
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -198.756873295 3.13D-02 -6.20D-04 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 2.000702
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -198.756921621 6.48D-03 -4.83D-05 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 2.000967
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -198.756923732 6.27D-04 -2.11D-06 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 2.000917
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -198.756923758 7.35D-05 -2.56D-08 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 2.000920
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -198.756923758 5.74D-06 -4.31D-10 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 2.000919
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -198.756923758 4.27D-07 -2.61D-12 3 1 1 0 2 1 1 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -198.756923758207 4.27D-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 : 18
|
|||
|
Orbital occupations : 3 1 1 0 2 1 1 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 Ag -26.42575790 -1.78338030 -0.76379789 0.68361229 0.94251813
|
|||
|
2.07615996 2.43540560 3.21597631 3.88106240 6.72623929
|
|||
|
7.11472336 8.70305753 8.84023441 9.71920651 13.33471514
|
|||
|
21.99533087
|
|||
|
|
|||
|
2 B3u -0.81712112 0.81297338 1.87888651 3.75544940 6.84690411
|
|||
|
7.31166506 8.71824964 8.86585281
|
|||
|
|
|||
|
3 B2u -0.81712112 0.81297338 1.87888651 3.75544940 6.84690411
|
|||
|
7.31166506 8.71824964 8.86585281
|
|||
|
|
|||
|
4 B1g 2.07615996 7.11472336 8.70305753
|
|||
|
|
|||
|
5 B1u -26.42549582 -1.48725499 0.12305630 0.77651489 1.22923046
|
|||
|
2.33472380 3.20816566 3.44453548 5.39955526 7.46617557
|
|||
|
8.46739715 8.86584829 9.21338400 11.54269173 14.54158054
|
|||
|
22.35959564
|
|||
|
|
|||
|
6 B2g -0.65751666 0.94294866 2.85501768 4.04313903 7.34831146
|
|||
|
7.85049862 9.02056640 9.48015276
|
|||
|
|
|||
|
7 B3g -0.65751666 0.94294866 2.85501768 4.04313903 7.34831146
|
|||
|
7.85049862 9.02056640 9.48015276
|
|||
|
|
|||
|
8 Au 2.33472380 7.46617557 8.86584829
|
|||
|
|
|||
|
E(LUMO) : 0.12305630 au (symmetry 5)
|
|||
|
- E(HOMO) : -0.65751666 au (symmetry 6)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.78057296 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.166 0.033
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -198.756923758207
|
|||
|
@ Nuclear repulsion: 31.153846153846
|
|||
|
@ Electronic energy: -229.910769912053
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000427397
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 10:09:29 2019
|
|||
|
Host name : nazare086.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 9Oct19 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (Ag )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :s 0.7038 -0.0025 0.0034 0.0369 0.0035 -0.0000 0.0540
|
|||
|
2 F :s -0.0117 0.6592 0.1754 -0.2049 0.0345 -0.0000 0.3890
|
|||
|
3 F :s 0.0039 0.0022 -0.0074 -0.5173 0.1161 -0.0000 0.0491
|
|||
|
4 F :s 0.0012 -0.0405 0.0968 2.0598 -0.1988 0.0000 -0.3193
|
|||
|
5 F :pz -0.0019 -0.0927 0.6256 -0.0678 -0.0722 0.0000 -0.2599
|
|||
|
6 F :pz 0.0007 -0.0168 0.0342 -0.1199 -1.0538 -0.0000 -0.3091
|
|||
|
7 F :pz 0.0006 0.0180 -0.0146 0.1998 1.0080 -0.0000 0.4035
|
|||
|
8 F :dxx 0.0009 -0.0003 0.0009 -0.0516 0.0079 0.0053 0.0072
|
|||
|
9 F :dyy 0.0009 -0.0003 0.0009 -0.0516 0.0079 -0.0053 0.0072
|
|||
|
10 F :dzz 0.0008 0.0021 -0.0047 -0.0538 0.0170 -0.0000 -0.0140
|
|||
|
11 F :dxx 0.0016 0.0001 -0.0019 -0.3641 0.0667 -0.3464 0.2065
|
|||
|
12 F :dyy 0.0016 0.0001 -0.0019 -0.3641 0.0667 0.3464 0.2065
|
|||
|
13 F :dzz 0.0015 0.0108 -0.0255 -0.3786 0.1340 -0.0000 -0.3460
|
|||
|
14 F :fxxz 0.0001 0.0015 -0.0029 0.0117 0.0672 0.0069 0.0275
|
|||
|
15 F :fyyz 0.0001 0.0015 -0.0029 0.0117 0.0672 -0.0069 0.0275
|
|||
|
16 F :fzzz 0.0001 -0.0005 0.0003 0.0081 0.0715 0.0000 0.0192
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13
|
|||
|
1 F :s -0.6558 0.0524 0.2812 -0.0000 -0.0000 0.0500
|
|||
|
2 F :s -3.0089 0.1625 0.9227 -0.0000 -0.0000 0.1959
|
|||
|
3 F :s 0.9892 -0.0267 -0.3537 0.0000 0.0000 -0.0915
|
|||
|
4 F :s -0.7151 0.0390 -0.1111 0.0000 -0.0000 -0.0074
|
|||
|
5 F :pz 0.0358 2.4886 -0.1348 0.0000 -0.0000 -0.1295
|
|||
|
6 F :pz -0.0458 -4.0088 1.0969 -0.0000 0.0000 2.8510
|
|||
|
7 F :pz 0.0683 -0.0995 -0.1834 0.0000 -0.0000 -0.4256
|
|||
|
8 F :dxx 0.1397 -0.0090 -0.0910 -0.0199 0.4070 0.1369
|
|||
|
9 F :dyy 0.1397 -0.0090 -0.0910 0.0199 -0.4070 0.1369
|
|||
|
10 F :dzz 0.1414 -0.0007 -0.0211 -0.0000 0.0000 -0.3189
|
|||
|
11 F :dxx 0.8436 0.0463 -0.1153 -0.0077 -0.1934 -0.1464
|
|||
|
12 F :dyy 0.8436 0.0463 -0.1153 0.0077 0.1934 -0.1464
|
|||
|
13 F :dzz 0.6795 -0.1327 -0.1527 0.0000 0.0000 0.1430
|
|||
|
14 F :fxxz -0.0065 0.2745 0.1070 -0.3497 -0.0227 -0.4776
|
|||
|
15 F :fyyz -0.0065 0.2745 0.1070 0.3497 0.0227 -0.4776
|
|||
|
16 F :fzzz 0.0055 0.2887 -0.3209 0.0000 -0.0000 -0.4283
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B3u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :px 0.6782 -0.2461 0.2145 -2.4231 -0.2253 0.0000 0.0495
|
|||
|
2 F :px 0.0043 -0.8737 -0.2453 3.9980 0.3299 0.0000 -0.5219
|
|||
|
3 F :px -0.0180 0.8896 0.0239 0.2322 0.0169 -0.0000 0.0287
|
|||
|
4 F :dxz -0.0030 -0.0017 -0.0036 0.0057 -0.0372 0.0000 0.8053
|
|||
|
5 F :dxz -0.0156 0.0217 0.6301 0.0862 -0.0559 -0.0000 -0.3621
|
|||
|
6 F :fxxx -0.0010 0.0623 0.0196 -0.2930 0.0935 -0.1442 0.0857
|
|||
|
7 F :fxyy -0.0010 0.0623 0.0196 -0.2930 0.0935 0.4327 0.0857
|
|||
|
8 F :fxzz 0.0029 0.0592 0.0068 -0.2725 -0.4471 -0.0000 0.0435
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :px 0.0635
|
|||
|
2 F :px 3.1744
|
|||
|
3 F :px -0.4230
|
|||
|
4 F :dxz 0.0972
|
|||
|
5 F :dxz -0.0179
|
|||
|
6 F :fxxx -0.5282
|
|||
|
7 F :fxyy -0.5282
|
|||
|
8 F :fxzz -0.5719
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :py 0.6782 -0.2461 0.2145 -2.4231 -0.2253 0.0000 0.0495
|
|||
|
2 F :py 0.0043 -0.8737 -0.2453 3.9980 0.3299 0.0000 -0.5219
|
|||
|
3 F :py -0.0180 0.8896 0.0239 0.2322 0.0169 -0.0000 0.0287
|
|||
|
4 F :dyz -0.0030 -0.0017 -0.0036 0.0057 -0.0372 0.0000 0.8053
|
|||
|
5 F :dyz -0.0156 0.0217 0.6301 0.0862 -0.0559 -0.0000 -0.3621
|
|||
|
6 F :fxxy -0.0010 0.0623 0.0196 -0.2930 0.0935 0.4327 0.0857
|
|||
|
7 F :fyyy -0.0010 0.0623 0.0196 -0.2930 0.0935 -0.1442 0.0857
|
|||
|
8 F :fyzz 0.0029 0.0592 0.0068 -0.2725 -0.4471 -0.0000 0.0435
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :py 0.0635
|
|||
|
2 F :py 3.1744
|
|||
|
3 F :py -0.4230
|
|||
|
4 F :dyz 0.0972
|
|||
|
5 F :dyz -0.0179
|
|||
|
6 F :fxxy -0.5282
|
|||
|
7 F :fyyy -0.5282
|
|||
|
8 F :fyzz -0.5719
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (B1g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 F :dxy -0.0106 0.0399 0.8139
|
|||
|
2 F :dxy 0.6928 0.0154 -0.3868
|
|||
|
3 F :fxyz -0.0139 0.6995 -0.0454
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 5 (B1u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :s 0.7037 -0.0004 0.0030 0.0566 0.1036 -0.0000 -0.1993
|
|||
|
2 F :s -0.0121 0.7209 -0.2312 0.0231 0.5812 -0.0000 -0.7307
|
|||
|
3 F :s 0.0041 0.0042 -0.0092 -0.2643 0.6766 0.0000 -0.1503
|
|||
|
4 F :s 0.0000 0.0197 -0.2903 0.5113 -5.1820 -0.0000 2.9247
|
|||
|
5 F :pz -0.0021 0.1024 0.7292 -0.3171 -0.0554 0.0000 -1.0247
|
|||
|
6 F :pz 0.0015 -0.0096 -0.0579 -0.5877 -0.4572 0.0000 1.4070
|
|||
|
7 F :pz 0.0012 -0.0188 0.3653 1.1558 2.1483 0.0000 -1.2742
|
|||
|
8 F :dxx 0.0009 0.0013 -0.0033 -0.0331 0.0457 0.0008 0.0071
|
|||
|
9 F :dyy 0.0009 0.0013 -0.0033 -0.0331 0.0457 -0.0008 0.0071
|
|||
|
10 F :dzz 0.0009 -0.0008 0.0018 -0.0237 0.0595 0.0000 0.0037
|
|||
|
11 F :dxx 0.0018 0.0028 -0.0050 -0.1589 0.5279 -0.3641 -0.4072
|
|||
|
12 F :dyy 0.0018 0.0028 -0.0050 -0.1589 0.5279 0.3641 -0.4072
|
|||
|
13 F :dzz 0.0014 -0.0015 0.0025 -0.2296 0.5202 0.0000 0.4159
|
|||
|
14 F :fxxz -0.0000 0.0001 0.0050 0.0378 0.0306 -0.0034 -0.1033
|
|||
|
15 F :fyyz -0.0000 0.0001 0.0050 0.0378 0.0306 0.0034 -0.1033
|
|||
|
16 F :fzzz 0.0000 0.0008 0.0057 0.0405 0.0267 -0.0000 -0.0965
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 F :s -0.5828 -0.1399 -0.0000 -0.0443 0.0000
|
|||
|
2 F :s -2.7039 -0.7150 -0.0000 -0.2581 0.0000
|
|||
|
3 F :s 1.1254 0.1948 -0.0000 0.1546 0.0000
|
|||
|
4 F :s -2.5524 -0.1367 0.0000 -0.7702 -0.0000
|
|||
|
5 F :pz -0.5315 2.4189 -0.0000 0.4721 0.0000
|
|||
|
6 F :pz 0.7391 -4.2427 -0.0000 0.1496 0.0000
|
|||
|
7 F :pz 0.8125 -0.4974 -0.0000 0.1207 0.0000
|
|||
|
8 F :dxx 0.1466 0.0091 0.0395 -0.1299 0.4104
|
|||
|
9 F :dyy 0.1466 0.0091 -0.0395 -0.1299 -0.4104
|
|||
|
10 F :dzz 0.1298 0.0304 -0.0000 0.3295 0.0000
|
|||
|
11 F :dxx 0.9840 0.1011 -0.0057 0.2177 -0.2181
|
|||
|
12 F :dyy 0.9840 0.1011 0.0057 0.2177 0.2181
|
|||
|
13 F :dzz 0.8220 0.6961 -0.0000 0.0386 -0.0000
|
|||
|
14 F :fxxz -0.0528 0.1948 -0.3548 0.0842 0.0405
|
|||
|
15 F :fyyz -0.0528 0.1948 0.3548 0.0842 -0.0405
|
|||
|
16 F :fzzz -0.0588 0.3121 0.0000 -0.2334 -0.0000
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 6 (B2g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :px 0.7478 -0.1820 -0.1948 -2.5173 -0.0000 -0.2082 -0.1190
|
|||
|
2 F :px -0.0060 -0.9164 0.4140 4.1909 0.0000 -0.2908 3.3296
|
|||
|
3 F :px 0.0151 1.2829 -0.3307 0.0532 -0.0000 0.1276 -0.5454
|
|||
|
4 F :dxz -0.0000 0.0073 0.0074 0.0017 -0.0000 -0.3007 -0.3382
|
|||
|
5 F :dxz 0.0018 0.0065 0.8488 -0.0776 0.0000 0.0546 0.1884
|
|||
|
6 F :fxxx 0.0004 0.0631 -0.0330 -0.2906 -0.1444 -0.0213 -0.5322
|
|||
|
7 F :fxyy 0.0004 0.0631 -0.0330 -0.2906 0.4333 -0.0213 -0.5322
|
|||
|
8 F :fxzz 0.0012 0.0641 -0.0105 -0.3178 -0.0000 0.4931 -0.5026
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :px 0.1944
|
|||
|
2 F :px -1.5844
|
|||
|
3 F :px 0.0306
|
|||
|
4 F :dxz -0.7227
|
|||
|
5 F :dxz 0.5926
|
|||
|
6 F :fxxx 0.2886
|
|||
|
7 F :fxyy 0.2886
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 7 (B3g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :py 0.7478 -0.1820 -0.1948 -2.5173 -0.0000 -0.2082 -0.1190
|
|||
|
2 F :py -0.0060 -0.9164 0.4140 4.1909 0.0000 -0.2908 3.3296
|
|||
|
3 F :py 0.0151 1.2829 -0.3307 0.0532 -0.0000 0.1276 -0.5454
|
|||
|
4 F :dyz -0.0000 0.0073 0.0074 0.0017 0.0000 -0.3007 -0.3382
|
|||
|
5 F :dyz 0.0018 0.0065 0.8488 -0.0776 -0.0000 0.0546 0.1884
|
|||
|
6 F :fxxy 0.0004 0.0631 -0.0330 -0.2906 0.4333 -0.0213 -0.5322
|
|||
|
7 F :fyyy 0.0004 0.0631 -0.0330 -0.2906 -0.1444 -0.0213 -0.5322
|
|||
|
8 F :fyzz 0.0012 0.0641 -0.0105 -0.3178 -0.0000 0.4931 -0.5026
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :py 0.1944
|
|||
|
2 F :py -1.5844
|
|||
|
3 F :py 0.0306
|
|||
|
4 F :dyz -0.7227
|
|||
|
5 F :dyz 0.5926
|
|||
|
6 F :fxxy 0.2886
|
|||
|
7 F :fyyy 0.2886
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 8 (Au )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 F :dxy -0.0017 -0.0790 -0.8208
|
|||
|
2 F :dxy 0.7282 0.0115 0.4362
|
|||
|
3 F :fxyz 0.0068 0.7095 -0.0810
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.21 seconds
|
|||
|
Total wall time used in SIRIUS : 0.04 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 10:09:29 2019
|
|||
|
Host name : nazare086.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 : 95
|
|||
|
Number of t2 amplitudes : 20492
|
|||
|
Total number of amplitudes in ccsd : 20587
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -199.3104188093302298
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -199.3103974288792131
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -199.3166424712637479
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -199.3176474847641373
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -199.3175869366897928
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -199.3175789158737246
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -199.3175870987170129
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -199.3175867463316422
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -199.3175866951281705
|
|||
|
Iter. 9: Coupled cluster CC2 energy : -199.3175866953674245
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -199.317586695367
|
|||
|
Final 2-norm of the CC vector function: 7.66535091D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.7569237582
|
|||
|
|
|||
|
Total MP2 energy: -199.3104188093
|
|||
|
|
|||
|
Total CC2 energy: -199.3175866954
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 20587
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 27
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.9983121785 27.1654562497
|
|||
|
2 1.0955227646 29.8106908576
|
|||
|
3 1.1081328731 30.1538293666
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.319274516902027
|
|||
|
@@ 1 2 -198.222063930792416
|
|||
|
@@ 1 3 -198.209453822230358
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.1655 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.1468 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.8532 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4254
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.232220 |
|
|||
|
| 5 5 | 1 2 | 68 | | 0.912987 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | 0.127305 |
|
|||
|
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.144491 |
|
|||
|
| 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | -0.067067 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9639
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191986
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056047
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.8107 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1399 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8601 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9906
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.916296 |
|
|||
|
| 5 5 | 1 2 | 68 | | -0.210211 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.062101 |
|
|||
|
| 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | -0.055545 |
|
|||
|
| 1 5 5 1 | 1 1 2 3 | 70 29 | 12642 | 0.060183 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9457
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196102
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039294
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.1538 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1604 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8396 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8495
|
|||
|
|
|||
|
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 | 40 | | -0.567665 |
|
|||
|
| 3 3 | 1 1 | 47 | | 0.567665 |
|
|||
|
| 6 6 | 1 1 | 82 | | -0.403501 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.403501 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | 0.036962 |
|
|||
|
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | -0.036962 |
|
|||
|
| 2 5 6 1 | 1 1 1 3 | 83 29 | 13630 | -0.063171 |
|
|||
|
| 3 5 7 1 | 1 1 1 3 | 90 29 | 14232 | 0.063171 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9904
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197140
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033702
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 41079
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 27
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 82
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 89
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.9102321692 24.7686772761
|
|||
|
2 1.0102317776 27.4898050406
|
|||
|
3 1.0658615329 29.0035676875
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.407354526179063
|
|||
|
@@ 1 2 -198.307354917794669
|
|||
|
@@ 1 3 -198.251725162424862
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.7687 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7533 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2512 % / 0.9956 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 68 | | 0.952990 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.044051 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9540
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198749
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022331
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.4898 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2589 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3359 % / 0.4052 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.5729
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.418423 |
|
|||
|
| 2 2 | 1 1 | 40 | | 0.453874 |
|
|||
|
| 3 3 | 1 1 | 47 | | 0.453874 |
|
|||
|
| 6 6 | 1 1 | 82 | | 0.424231 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.424231 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.017769 |
|
|||
|
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.017769 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9735
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199258
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017218
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.0036 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1315 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2671 % / 0.6014 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6835
|
|||
|
|
|||
|
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 | 40 | | 0.530223 |
|
|||
|
| 3 3 | 1 1 | 47 | | -0.530223 |
|
|||
|
| 6 6 | 1 1 | 82 | | 0.461566 |
|
|||
|
| 7 7 | 1 1 | 89 | | -0.461566 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.022021 |
|
|||
|
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | 0.022021 |
|
|||
|
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.025119 |
|
|||
|
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.025119 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | -0.019496 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9955
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199130
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018639
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 52
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 53
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 22
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1966907902 5.3522286623
|
|||
|
2 0.9297568914 25.2999719939
|
|||
|
3 0.9949075595 27.0728118547
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -199.120895905182266
|
|||
|
@@ 2 2 -198.387829803961409
|
|||
|
@@ 2 3 -198.322679135878161
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.3522 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9012 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0988 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8371
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.969984 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.131268 |
|
|||
|
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.043686 |
|
|||
|
| 1 5 6 1 | 7 3 1 3 | 59 31 | 11483 | -0.045281 |
|
|||
|
| 4 5 7 1 | 1 3 1 3 | 66 31 | 11490 | -0.043117 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195858
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040491
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.3000 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4295 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5705 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1172
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 2 1 | 53 | | 0.959513 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 5 5 3 3 | 19 33 | 11579 | -0.050849 |
|
|||
|
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.118249 |
|
|||
|
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.053142 |
|
|||
|
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.062100 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9716
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194350
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047204
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.0728 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.2836 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.7164 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7268
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 22 | | 0.962185 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | -0.066190 |
|
|||
|
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.063128 |
|
|||
|
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.053796 |
|
|||
|
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.167096 |
|
|||
|
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.053097 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193167
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051832
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 52
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 53
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 22
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1478069168 4.0220308007
|
|||
|
2 0.9058341126 24.6490000677
|
|||
|
3 0.9719246080 26.4474139312
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -199.169779778611684
|
|||
|
@@ 2 2 -198.411752582794662
|
|||
|
@@ 2 3 -198.345662087373313
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0220 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8405 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2813 % / 0.8782 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2328
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.982686 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.055522 |
|
|||
|
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.027559 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198837
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021536
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.6490 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4325 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5340 % / 1.0335 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9243
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 22 | | 0.341447 |
|
|||
|
| 5 6 | 2 1 | 53 | | 0.919171 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.049013 |
|
|||
|
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.048520 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9830
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198426
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025040
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.4474 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8715 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.2339 % / 1.8946 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5646
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 22 | | 0.922646 |
|
|||
|
| 5 6 | 2 1 | 53 | | -0.304385 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.078423 |
|
|||
|
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | -0.045428 |
|
|||
|
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | 0.047199 |
|
|||
|
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.088497 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9809
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196847
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035375
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 55
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 56
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1966907902 5.3522286623
|
|||
|
2 0.9297568914 25.2999719939
|
|||
|
3 0.9949075595 27.0728118547
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -199.120895905182266
|
|||
|
@@ 3 2 -198.387829803961409
|
|||
|
@@ 3 3 -198.322679135878161
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.3522 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9012 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0988 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8371
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.969984 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.131268 |
|
|||
|
| 7 5 1 1 | 7 8 1 3 | 7 36 | 11771 | -0.043117 |
|
|||
|
| 7 5 1 1 | 7 8 2 3 | 14 36 | 11778 | -0.045281 |
|
|||
|
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.043686 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195858
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040491
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.3000 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4295 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5705 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1172
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 2 1 | 56 | | 0.959513 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.118249 |
|
|||
|
| 3 5 5 1 | 4 9 1 3 | 42 37 | 11874 | -0.050849 |
|
|||
|
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.062100 |
|
|||
|
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.053142 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9716
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194350
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047204
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.0728 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.2836 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.7164 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7268
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 25 | | 0.962185 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | -0.066190 |
|
|||
|
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.167096 |
|
|||
|
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.053097 |
|
|||
|
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.053796 |
|
|||
|
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.063128 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193167
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051832
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 55
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 56
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1478069168 4.0220308007
|
|||
|
2 0.9058341126 24.6490000677
|
|||
|
3 0.9719246080 26.4474139312
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -199.169779778611684
|
|||
|
@@ 3 2 -198.411752582794662
|
|||
|
@@ 3 3 -198.345662087373313
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.0220 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8405 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2813 % / 0.8782 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2328
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.982686 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.055522 |
|
|||
|
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.027559 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198837
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021536
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.6490 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4325 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5340 % / 1.0335 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9243
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 25 | | 0.341447 |
|
|||
|
| 5 7 | 2 1 | 56 | | 0.919171 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.049013 |
|
|||
|
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.048520 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9830
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198426
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025040
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.4474 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8715 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.2339 % / 1.8946 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5646
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 25 | | 0.922646 |
|
|||
|
| 5 7 | 2 1 | 56 | | -0.304385 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.078423 |
|
|||
|
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | -0.045428 |
|
|||
|
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | 0.047199 |
|
|||
|
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.088497 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9809
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196847
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035375
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 17504
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 37
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 30
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.1028379821 30.0097480521
|
|||
|
2 1.1081323399 30.1538148557
|
|||
|
3 1.1219723225 30.5304199416
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.214748713272940
|
|||
|
@@ 4 2 -198.209454355495211
|
|||
|
@@ 4 3 -198.195614372827833
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.0097 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2540 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7460 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9512
|
|||
|
|
|||
|
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 | 17 | | -0.537293 |
|
|||
|
| 3 2 | 1 1 | 10 | | 0.537293 |
|
|||
|
| 6 7 | 1 1 | 37 | | -0.443406 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.443406 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.054529 |
|
|||
|
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.054529 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9882
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197235
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033142
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.1538 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7822 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2178 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4842
|
|||
|
|
|||
|
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 | 17 | | -0.566566 |
|
|||
|
| 3 2 | 1 1 | 10 | | -0.566566 |
|
|||
|
| 6 7 | 1 1 | 37 | | -0.402704 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.402704 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.063053 |
|
|||
|
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | -0.063053 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9871
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196756
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035877
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.5304 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.8095 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.1905 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3480
|
|||
|
|
|||
|
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 | 17 | | -0.370494 |
|
|||
|
| 3 2 | 1 1 | 10 | | -0.370494 |
|
|||
|
| 6 7 | 1 1 | 37 | | 0.566700 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.566700 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.101191 |
|
|||
|
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.101191 |
|
|||
|
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.108373 |
|
|||
|
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | -0.108373 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9802
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191635
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057238
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 34965
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 37
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 30
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0658599569 29.0035248010
|
|||
|
2 1.1033423799 30.0234734135
|
|||
|
3 1.1214475474 30.5161400848
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.251726738474019
|
|||
|
@@ 4 2 -198.214244315507216
|
|||
|
@@ 4 3 -198.196139147925635
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.0035 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1314 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2671 % / 0.6015 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6830
|
|||
|
|
|||
|
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 | 17 | | -0.530235 |
|
|||
|
| 3 2 | 1 1 | 10 | | -0.530235 |
|
|||
|
| 6 7 | 1 1 | 37 | | -0.461552 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.461552 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.022025 |
|
|||
|
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.022025 |
|
|||
|
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.025122 |
|
|||
|
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.025122 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9953
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199129
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018640
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.0235 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9710 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2911 % / 0.7379 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8074
|
|||
|
|
|||
|
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 | 17 | | 0.549438 |
|
|||
|
| 3 2 | 1 1 | 10 | | -0.549438 |
|
|||
|
| 6 7 | 1 1 | 37 | | 0.438173 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.438173 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.025132 |
|
|||
|
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.025132 |
|
|||
|
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.028500 |
|
|||
|
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.028500 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9953
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198968
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020288
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.5161 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3254 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.5028 % / 2.1718 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1200
|
|||
|
|
|||
|
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 | 17 | | -0.448255 |
|
|||
|
| 3 2 | 1 1 | 10 | | -0.448255 |
|
|||
|
| 6 7 | 1 1 | 37 | | 0.529038 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.529038 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.054964 |
|
|||
|
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.054964 |
|
|||
|
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.047194 |
|
|||
|
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.050486 |
|
|||
|
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.047194 |
|
|||
|
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.050486 |
|
|||
|
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.059243 |
|
|||
|
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.059243 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9921
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196291
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038338
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 20313
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 29
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 83
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 90
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5907347744 16.0747109116
|
|||
|
2 0.9731431649 26.4805725523
|
|||
|
3 1.0419492311 28.3528808552
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.726851920997603
|
|||
|
@@ 5 2 -198.344443530432528
|
|||
|
@@ 5 3 -198.275637464250451
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0747 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8906 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1094 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5821
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.196939 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.196939 |
|
|||
|
| 5 1 | 1 3 | 29 | | 0.928218 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.088435 |
|
|||
|
| 7 1 3 1 | 5 2 1 2 | 54 15 | 1398 | 0.037366 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196866
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035267
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.4806 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2993 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7007 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5026
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.688732 |
|
|||
|
| 3 7 | 1 1 | 90 | | -0.688732 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.090449 |
|
|||
|
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | -0.090449 |
|
|||
|
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.066480 |
|
|||
|
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.066480 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9869
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195243
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043362
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.3529 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.7391 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.2609 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8694
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.588786 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.588786 |
|
|||
|
| 5 1 | 1 2 | 15 | | -0.201214 |
|
|||
|
| 5 1 | 1 3 | 29 | | -0.198663 |
|
|||
|
| 5 1 | 2 3 | 30 | | -0.370967 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.101913 |
|
|||
|
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.101913 |
|
|||
|
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.055815 |
|
|||
|
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.061977 |
|
|||
|
| 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.050960 |
|
|||
|
| 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.050960 |
|
|||
|
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.061977 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9735
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193638
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050044
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 40530
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 29
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 83
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 90
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3040819857 8.2744917434
|
|||
|
2 0.9122140956 24.8226082366
|
|||
|
3 0.9491076556 25.8265330727
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -199.013504709695439
|
|||
|
@@ 5 2 -198.405372599784840
|
|||
|
@@ 5 3 -198.368479039783324
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.2745 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5152 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1277 % / 0.3571 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.3265
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 29 | | 0.982168 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.015574 |
|
|||
|
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015191 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9824
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199515
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013926
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.8226 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6843 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5646 % / 0.7511 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6607
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.676849 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.676849 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.041041 |
|
|||
|
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.041041 |
|
|||
|
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.035520 |
|
|||
|
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.035520 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9603
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198680
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022940
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.8265 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3626 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6164 % / 1.0211 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7505
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | -0.695486 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.695486 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | -0.043450 |
|
|||
|
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.043450 |
|
|||
|
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.026612 |
|
|||
|
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.026612 |
|
|||
|
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | 0.040346 |
|
|||
|
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.040346 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9879
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198356
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025593
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 22
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 53
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 23
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3398556800 9.2479434845
|
|||
|
2 0.8478190321 23.0703294221
|
|||
|
3 1.0614789255 28.8843108717
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.977731015363702
|
|||
|
@@ 6 2 -198.469767663298569
|
|||
|
@@ 6 3 -198.256107769897142
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2479 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4932 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5068 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1424
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 22 | | 0.963418 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.165000 |
|
|||
|
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.050890 |
|
|||
|
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.050284 |
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.059053 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194415
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046933
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0703 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9151 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0849 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3204
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.968245 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.127160 |
|
|||
|
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.053248 |
|
|||
|
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.061581 |
|
|||
|
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.046196 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9810
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194849
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045099
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.8843 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5563 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4437 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6372
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 54 | | 0.592563 |
|
|||
|
| 5 2 | 2 1 | 23 | | 0.771953 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | -0.052733 |
|
|||
|
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.064547 |
|
|||
|
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.075256 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195506
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042160
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 22
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 53
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 23
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3020918237 8.2203366812
|
|||
|
2 0.8274458778 22.5159476932
|
|||
|
3 1.0454814883 28.4489984616
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -199.015494871672729
|
|||
|
@@ 6 2 -198.490140817589918
|
|||
|
@@ 6 3 -198.272105207101134
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.2203 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6319 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2809 % / 1.0872 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4907
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 22 | | 0.982207 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.067109 |
|
|||
|
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.023893 |
|
|||
|
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.024722 |
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.029230 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198627
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023393
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.5159 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1902 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6850 % / 1.1248 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3658
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.979612 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.061326 |
|
|||
|
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.057613 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198182
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026906
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.4490 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2551 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5929 % / 1.1520 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5040
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 54 | | 0.601939 |
|
|||
|
| 5 2 | 2 1 | 23 | | 0.778549 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | -0.030993 |
|
|||
|
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.033314 |
|
|||
|
| 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.046826 |
|
|||
|
| 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | 0.040449 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9871
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198247
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026419
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 56
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 26
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3398556800 9.2479434845
|
|||
|
2 0.8478190321 23.0703294221
|
|||
|
3 1.0614789255 28.8843108717
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.977731015363702
|
|||
|
@@ 7 2 -198.469767663298541
|
|||
|
@@ 7 3 -198.256107769897142
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2479 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4932 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5068 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1424
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 25 | | 0.963418 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.165000 |
|
|||
|
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.050890 |
|
|||
|
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.050284 |
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.059053 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194415
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046933
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0703 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9151 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0849 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3204
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.968245 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.127160 |
|
|||
|
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.053248 |
|
|||
|
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.061581 |
|
|||
|
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.046196 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9810
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194849
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045099
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.8843 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5563 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4437 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6372
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 57 | | 0.592563 |
|
|||
|
| 5 3 | 2 1 | 26 | | 0.771953 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | -0.052733 |
|
|||
|
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.064547 |
|
|||
|
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.075256 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9796
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195506
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042160
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 25
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 56
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 26
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3020918237 8.2203366812
|
|||
|
2 0.8274458778 22.5159476932
|
|||
|
3 1.0454814883 28.4489984616
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -199.015494871672729
|
|||
|
@@ 7 2 -198.490140817589918
|
|||
|
@@ 7 3 -198.272105207101134
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.2203 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6319 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2809 % / 1.0872 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4907
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 25 | | 0.982207 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.067109 |
|
|||
|
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.023893 |
|
|||
|
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.024722 |
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.029230 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198627
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023393
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.5159 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1902 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6850 % / 1.1248 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3658
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.979612 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.061326 |
|
|||
|
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.057613 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198182
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026906
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.4490 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2551 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5929 % / 1.1520 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5040
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 57 | | 0.601939 |
|
|||
|
| 5 3 | 2 1 | 26 | | 0.778549 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | -0.030993 |
|
|||
|
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.033314 |
|
|||
|
| 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.046826 |
|
|||
|
| 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | 0.040449 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9871
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198247
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026419
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 17504
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 37
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 30
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.9721033038 26.4522764928
|
|||
|
2 0.9731446143 26.4806119911
|
|||
|
3 1.2548240562 34.1454995089
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.345483391519821
|
|||
|
@@ 8 2 -198.344442081084395
|
|||
|
@@ 8 3 -198.062762639178118
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.4523 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4907 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5093 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6018
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | -0.688884 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.689060 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.089960 |
|
|||
|
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.089937 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195439
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042470
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.4806 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2992 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7008 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5025
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.688793 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.688671 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.090436 |
|
|||
|
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.090455 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9824
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195243
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043363
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.1455 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.4563 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.5437 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7791
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 17 | | -0.682961 |
|
|||
|
| 7 2 | 1 1 | 10 | | -0.683125 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.054048 |
|
|||
|
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.054035 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | -0.116099 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | -0.116070 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193346
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051161
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 34965
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 37
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 30
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.9491082177 25.8265483687
|
|||
|
2 0.9725991696 26.4657696862
|
|||
|
3 1.2402213344 33.7481392362
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.368478477667963
|
|||
|
@@ 8 2 -198.344987525770307
|
|||
|
@@ 8 3 -198.077365360950978
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.8265 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3626 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6164 % / 1.0211 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7506
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.695485 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.695488 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.043448 |
|
|||
|
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.043447 |
|
|||
|
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.040344 |
|
|||
|
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.040344 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9871
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198356
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025592
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.4658 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1354 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6978 % / 1.1667 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2548
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | -0.698478 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.698480 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.045625 |
|
|||
|
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | -0.045625 |
|
|||
|
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.042409 |
|
|||
|
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.042409 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9917
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198127
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027310
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.7481 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1408 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.1264 % / 1.7327 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8288
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 17 | | -0.694511 |
|
|||
|
| 7 2 | 1 1 | 10 | | -0.694521 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.054700 |
|
|||
|
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.059989 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.054700 |
|
|||
|
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.059989 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9889
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197120
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033818
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 95
|
|||
|
Number of t2 amplitudes : 20492
|
|||
|
Total number of amplitudes in ccsd : 20587
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -199.3175866953674245
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -199.3029788150118407
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -199.3115061195792919
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -199.3138087354089976
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -199.3139946320387708
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -199.3140336501276693
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -199.3140173983720729
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -199.3140125171795489
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -199.3140108122990739
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -199.3140103946032866
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -199.3140102849163782
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -199.3140102261868662
|
|||
|
Iter. 12: Coupled cluster CCSD energy : -199.3140102239742362
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -199.314010223974
|
|||
|
Final 2-norm of the CC vector function: 2.82674638D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.7569237582
|
|||
|
|
|||
|
Total RSTAR energy: -199.3175866954
|
|||
|
|
|||
|
Total CCSD energy: -199.3140102240
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 20587
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 3 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 0.5551516435 15.1064446651
|
|||
|
2 0.5626064099 15.3092991781
|
|||
|
3 0.9236691368 25.1343157640
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.758858580510264
|
|||
|
@@ 1 2 -198.751403814098211
|
|||
|
@@ 1 3 -198.390341087185874
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1064 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2226 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7774 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0472
|
|||
|
|
|||
|
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 | 40 | | -0.014705 |
|
|||
|
| 3 3 | 1 1 | 47 | | 0.014705 |
|
|||
|
| 6 6 | 1 1 | 82 | | 0.028261 |
|
|||
|
| 7 7 | 1 1 | 89 | | -0.028261 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.607181 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.607181 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.314441 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.314441 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9680
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009437
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199777
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3093 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6931 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.3069 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0835
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 68 | | -0.067009 |
|
|||
|
| 6 6 | 1 1 | 82 | | 0.028534 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.028534 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.598323 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.598323 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.326270 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.326270 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9670
|
|||
|
|
|||
|
Printed all single excitations greater than 0.016651
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199306
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.1343 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 70.3141 %
|
|||
|
|
|||
|
Double Excitation Contribution : 29.6859 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.5390
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 68 | | 0.817603 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | 0.121637 |
|
|||
|
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.432110 |
|
|||
|
| 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | -0.123011 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.139079 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.139079 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9611
|
|||
|
|
|||
|
Printed all single excitations greater than 0.167707
|
|||
|
|
|||
|
Printed all double excitations greater than 0.108970
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 41079
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 6 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 0.8986323261 24.4530294880
|
|||
|
2 1.0036039904 27.3094537770
|
|||
|
3 1.0609494889 28.8699041690
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.415377897911355
|
|||
|
@@ 1 2 -198.310406233591522
|
|||
|
@@ 1 3 -198.253060735105123
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4530 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2243 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2148 % / 1.5609 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4375
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 68 | | 0.952531 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.059335 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9544
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198216
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026651
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.3095 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0620 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3102 % / 0.6277 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2769
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.418603 |
|
|||
|
| 2 2 | 1 1 | 40 | | 0.456664 |
|
|||
|
| 3 3 | 1 1 | 47 | | 0.456664 |
|
|||
|
| 6 6 | 1 1 | 82 | | 0.421723 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.421723 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.022509 |
|
|||
|
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.022509 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9742
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199060
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019370
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.8699 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9807 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1970 % / 0.8223 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8542
|
|||
|
|
|||
|
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 | 40 | | 0.524515 |
|
|||
|
| 3 3 | 1 1 | 47 | | -0.524515 |
|
|||
|
| 6 6 | 1 1 | 82 | | 0.467149 |
|
|||
|
| 7 7 | 1 1 | 89 | | -0.467149 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.028867 |
|
|||
|
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.028867 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9942
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198978
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020192
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 9 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 0.1928630103 5.2480694736
|
|||
|
2 0.9393481746 25.5609640868
|
|||
|
3 1.0029972249 27.2929428494
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -199.121147213657508
|
|||
|
@@ 2 2 -198.374662049343698
|
|||
|
@@ 2 3 -198.311012999034830
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.2481 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1046 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.8954 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9953
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.960343 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.182941 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194015
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048561
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.5610 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2153 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.7847 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0357
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 22 | | 0.236650 |
|
|||
|
| 5 6 | 2 1 | 53 | | 0.931400 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.057842 |
|
|||
|
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.074314 |
|
|||
|
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.084829 |
|
|||
|
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.059366 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9711
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194129
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048103
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.2929 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 13.5229 %
|
|||
|
|
|||
|
Double Excitation Contribution : 86.4771 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3954
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 22 | | 0.284040 |
|
|||
|
| 1 2 | 2 1 | 23 | | -0.115962 |
|
|||
|
| 5 6 | 1 1 | 52 | | 0.168427 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.202321 |
|
|||
|
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.877354 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9660
|
|||
|
|
|||
|
Printed all single excitations greater than 0.073547
|
|||
|
|
|||
|
Printed all double excitations greater than 0.185986
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 12 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 0.1444919747 3.9318266397
|
|||
|
2 0.9087234513 24.7276229752
|
|||
|
3 0.9498292303 25.8461681188
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -199.169518249240724
|
|||
|
@@ 2 2 -198.405286772626084
|
|||
|
@@ 2 3 -198.364180993702860
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9318 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6154 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1928 % / 1.1918 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4394
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.980773 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.072254 |
|
|||
|
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.031405 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198611
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023534
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.7276 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4792 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3213 % / 1.1994 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0471
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 22 | | 0.448716 |
|
|||
|
| 5 6 | 2 1 | 53 | | 0.869816 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.032726 |
|
|||
|
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.034103 |
|
|||
|
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.041408 |
|
|||
|
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | 0.026203 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9811
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198473
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024664
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.8462 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 24.5131 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.7638 % / 72.7231 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5699
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 22 | | 0.344308 |
|
|||
|
| 1 2 | 2 1 | 23 | | -0.220737 |
|
|||
|
| 2 1 | 1 3 | 15 | | 0.115884 |
|
|||
|
| 5 6 | 1 1 | 52 | | 0.205948 |
|
|||
|
| 5 6 | 3 1 | 54 | | -0.099377 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.810585 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9434
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.099021
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.173766
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 15 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 0.1928630103 5.2480694736
|
|||
|
2 0.9393481746 25.5609640868
|
|||
|
3 1.0029972249 27.2929428494
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -199.121147213657480
|
|||
|
@@ 3 2 -198.374662049343698
|
|||
|
@@ 3 3 -198.311012999034830
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.2481 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1046 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.8954 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9953
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.960343 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.182941 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194015
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048561
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.5610 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2153 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.7847 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0357
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 25 | | 0.236650 |
|
|||
|
| 5 7 | 2 1 | 56 | | 0.931400 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.057842 |
|
|||
|
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.074314 |
|
|||
|
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.084829 |
|
|||
|
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.059366 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9711
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194129
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048103
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.2929 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 13.5229 %
|
|||
|
|
|||
|
Double Excitation Contribution : 86.4771 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3954
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 25 | | 0.284040 |
|
|||
|
| 1 3 | 2 1 | 26 | | -0.115962 |
|
|||
|
| 5 7 | 1 1 | 55 | | 0.168427 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.202321 |
|
|||
|
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.877354 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9660
|
|||
|
|
|||
|
Printed all single excitations greater than 0.073547
|
|||
|
|
|||
|
Printed all double excitations greater than 0.185986
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 18 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 0.1444919747 3.9318266397
|
|||
|
2 0.9087234513 24.7276229752
|
|||
|
3 0.9498292303 25.8461681188
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -199.169518249240724
|
|||
|
@@ 3 2 -198.405286772626084
|
|||
|
@@ 3 3 -198.364180993702860
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9318 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6154 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1928 % / 1.1918 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4394
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.980773 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.072254 |
|
|||
|
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.031405 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198611
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023534
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.7276 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4792 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3213 % / 1.1994 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0471
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 25 | | 0.448716 |
|
|||
|
| 5 7 | 2 1 | 56 | | 0.869816 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.032726 |
|
|||
|
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.034103 |
|
|||
|
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.041408 |
|
|||
|
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | 0.026203 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9811
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198473
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024664
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.8462 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 24.5131 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.7638 % / 72.7231 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5699
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 25 | | 0.344308 |
|
|||
|
| 1 3 | 2 1 | 26 | | -0.220737 |
|
|||
|
| 3 1 | 1 3 | 15 | | 0.115884 |
|
|||
|
| 5 7 | 1 1 | 55 | | 0.205948 |
|
|||
|
| 5 7 | 3 1 | 57 | | -0.099377 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.810585 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9434
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.099021
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.173766
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 17504
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 21 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 0.5551527390 15.1064744773
|
|||
|
2 1.0834618320 29.4824961865
|
|||
|
3 1.0987765187 29.8992300105
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.758857484931980
|
|||
|
@@ 4 2 -198.230548392007307
|
|||
|
@@ 4 3 -198.215233705302211
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1065 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1150 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8850 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0339
|
|||
|
|
|||
|
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 | 17 | | -0.010572 |
|
|||
|
| 3 2 | 1 1 | 10 | | -0.010572 |
|
|||
|
| 6 7 | 1 1 | 37 | | 0.020314 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.020314 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.872689 |
|
|||
|
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.451949 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006783
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199885
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.4825 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 43.2495 %
|
|||
|
|
|||
|
Double Excitation Contribution : 56.7505 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8730
|
|||
|
|
|||
|
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 | 17 | | -0.365288 |
|
|||
|
| 3 2 | 1 1 | 10 | | -0.365288 |
|
|||
|
| 6 7 | 1 1 | 37 | | -0.286914 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.286914 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.315949 |
|
|||
|
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.638382 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9690
|
|||
|
|
|||
|
Printed all single excitations greater than 0.131529
|
|||
|
|
|||
|
Printed all double excitations greater than 0.150666
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.8992 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5976 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4024 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3283
|
|||
|
|
|||
|
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 | 17 | | -0.516445 |
|
|||
|
| 3 2 | 1 1 | 10 | | 0.516445 |
|
|||
|
| 6 7 | 1 1 | 37 | | -0.463923 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.463923 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.056263 |
|
|||
|
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.056263 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196568
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036891
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 34965
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 24 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 0.5412400176 14.7278900694
|
|||
|
2 1.0162295768 27.6530134593
|
|||
|
3 1.0609507473 28.8699384129
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.772770206347445
|
|||
|
@@ 4 2 -198.297780647195282
|
|||
|
@@ 4 3 -198.253059476665783
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7279 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4403 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1067 % / 99.4530 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0665
|
|||
|
|
|||
|
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 | 17 | | 0.017438 |
|
|||
|
| 3 2 | 1 1 | 10 | | -0.017438 |
|
|||
|
| 6 7 | 1 1 | 37 | | -0.041067 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.041067 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.893093 |
|
|||
|
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.403606 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013272
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199559
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.6530 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 17.9265 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1173 % / 81.9562 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4674
|
|||
|
|
|||
|
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 | 17 | | 0.249761 |
|
|||
|
| 3 2 | 1 1 | 10 | | -0.249761 |
|
|||
|
| 6 7 | 1 1 | 37 | | 0.163260 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.163260 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.346736 |
|
|||
|
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.799286 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9681
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.084679
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.181189
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.8699 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9807 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1974 % / 0.8219 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8544
|
|||
|
|
|||
|
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 | 17 | | -0.524497 |
|
|||
|
| 3 2 | 1 1 | 10 | | -0.524497 |
|
|||
|
| 6 7 | 1 1 | 37 | | -0.467168 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.467168 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.028836 |
|
|||
|
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.028836 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9942
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198978
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020192
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 20313
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5874977416 15.9866267702
|
|||
|
2 0.9809696188 26.6935411968
|
|||
|
3 1.0359026028 28.1883437276
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.726512482334442
|
|||
|
@@ 5 2 -198.333040605125063
|
|||
|
@@ 5 3 -198.278107621221920
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9866 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3457 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6543 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5261
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.196362 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.196362 |
|
|||
|
| 5 1 | 1 3 | 29 | | 0.918830 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.120071 |
|
|||
|
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.055860 |
|
|||
|
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.055860 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9706
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195290
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043148
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.6935 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.0434 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.9566 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6572
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.676541 |
|
|||
|
| 3 7 | 1 1 | 90 | | -0.676541 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.080819 |
|
|||
|
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | -0.080819 |
|
|||
|
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.061908 |
|
|||
|
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.061908 |
|
|||
|
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.108808 |
|
|||
|
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.108808 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192918
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052751
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.1883 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 50.5282 %
|
|||
|
|
|||
|
Double Excitation Contribution : 49.4718 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.0106
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.370429 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.370429 |
|
|||
|
| 5 1 | 1 2 | 15 | | -0.388901 |
|
|||
|
| 5 1 | 2 3 | 30 | | -0.240417 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.161145 |
|
|||
|
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.445680 |
|
|||
|
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.445680 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9522
|
|||
|
|
|||
|
Printed all single excitations greater than 0.142166
|
|||
|
|
|||
|
Printed all double excitations greater than 0.140672
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 40530
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2906929810 7.9101583942
|
|||
|
2 0.6031355908 16.4121542927
|
|||
|
3 0.6054366962 16.4747705547
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -199.023317242935235
|
|||
|
@@ 5 2 -198.710874633145636
|
|||
|
@@ 5 3 -198.708573527789639
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9102 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4447 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1158 % / 0.4396 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3821
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 29 | | 0.981206 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003941 |
|
|||
|
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009490 |
|
|||
|
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.011531 |
|
|||
|
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.008483 |
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.005644 |
|
|||
|
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004013 |
|
|||
|
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.003393 |
|
|||
|
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008536 |
|
|||
|
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008536 |
|
|||
|
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003305 |
|
|||
|
| 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | 0.003101 |
|
|||
|
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.013824 |
|
|||
|
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.004076 |
|
|||
|
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.004089 |
|
|||
|
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.004089 |
|
|||
|
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.012894 |
|
|||
|
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.005894 |
|
|||
|
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.005157 |
|
|||
|
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006058 |
|
|||
|
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006058 |
|
|||
|
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.009256 |
|
|||
|
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005320 |
|
|||
|
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.003283 |
|
|||
|
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.003283 |
|
|||
|
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.010645 |
|
|||
|
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.009635 |
|
|||
|
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.005871 |
|
|||
|
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | 0.003132 |
|
|||
|
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.007510 |
|
|||
|
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004445 |
|
|||
|
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004358 |
|
|||
|
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.003672 |
|
|||
|
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.005267 |
|
|||
|
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.006541 |
|
|||
|
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.003080 |
|
|||
|
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.003609 |
|
|||
|
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003936 |
|
|||
|
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.006658 |
|
|||
|
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003936 |
|
|||
|
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.006658 |
|
|||
|
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004358 |
|
|||
|
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.003672 |
|
|||
|
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003852 |
|
|||
|
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.005267 |
|
|||
|
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.006541 |
|
|||
|
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.003080 |
|
|||
|
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.003609 |
|
|||
|
| 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | 0.002986 |
|
|||
|
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005683 |
|
|||
|
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.004139 |
|
|||
|
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.006203 |
|
|||
|
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005370 |
|
|||
|
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.003642 |
|
|||
|
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.004745 |
|
|||
|
| 2 2 6 2 | 4 3 1 1 | 86 42 | (+) 4022 | 0.003014 |
|
|||
|
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003689 |
|
|||
|
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005370 |
|
|||
|
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.003642 |
|
|||
|
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.004745 |
|
|||
|
| 1 3 5 3 | 10 3 2 1 | 79 49 | (+) 4687 | 0.003014 |
|
|||
|
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003689 |
|
|||
|
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.003787 |
|
|||
|
| 7 5 3 5 | 6 6 1 2 | 55 73 | (-) 6967 | 0.003121 |
|
|||
|
| 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003457 |
|
|||
|
| 1 5 5 5 | 3 2 1 2 | 59 69 | (-) 6587 | 0.003165 |
|
|||
|
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.005718 |
|
|||
|
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.004148 |
|
|||
|
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.005782 |
|
|||
|
| 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.003514 |
|
|||
|
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.004874 |
|
|||
|
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003717 |
|
|||
|
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004668 |
|
|||
|
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004423 |
|
|||
|
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003317 |
|
|||
|
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003313 |
|
|||
|
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.007396 |
|
|||
|
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.009572 |
|
|||
|
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.004148 |
|
|||
|
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.005782 |
|
|||
|
| 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.003514 |
|
|||
|
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.004874 |
|
|||
|
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003717 |
|
|||
|
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004668 |
|
|||
|
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004423 |
|
|||
|
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003317 |
|
|||
|
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003313 |
|
|||
|
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.007396 |
|
|||
|
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.009572 |
|
|||
|
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003263 |
|
|||
|
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003263 |
|
|||
|
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.007792 |
|
|||
|
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003096 |
|
|||
|
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003096 |
|
|||
|
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004489 |
|
|||
|
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004155 |
|
|||
|
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009216 |
|
|||
|
| 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | 0.003131 |
|
|||
|
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004759 |
|
|||
|
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003545 |
|
|||
|
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.005411 |
|
|||
|
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003449 |
|
|||
|
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.005137 |
|
|||
|
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.005538 |
|
|||
|
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004001 |
|
|||
|
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003263 |
|
|||
|
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003263 |
|
|||
|
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003096 |
|
|||
|
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.007792 |
|
|||
|
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003096 |
|
|||
|
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004489 |
|
|||
|
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004155 |
|
|||
|
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009216 |
|
|||
|
| 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | 0.003131 |
|
|||
|
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004759 |
|
|||
|
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003545 |
|
|||
|
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.005411 |
|
|||
|
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003449 |
|
|||
|
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.005137 |
|
|||
|
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.005538 |
|
|||
|
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004001 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199444
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002981
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4122 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.7139 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1019 % / 99.1842 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0848
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.052587 |
|
|||
|
| 3 7 | 1 1 | 90 | | -0.052587 |
|
|||
|
| 6 2 | 1 1 | 43 | | -0.024246 |
|
|||
|
| 7 3 | 1 1 | 50 | | 0.024246 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.693894 |
|
|||
|
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.693894 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.016899
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199285
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4748 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.9815 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0982 % / 98.9203 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0996
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | -0.056055 |
|
|||
|
| 3 7 | 1 1 | 90 | | -0.056055 |
|
|||
|
| 5 1 | 1 2 | 15 | | -0.029614 |
|
|||
|
| 5 1 | 1 3 | 29 | | -0.033778 |
|
|||
|
| 6 2 | 1 1 | 43 | | 0.022697 |
|
|||
|
| 7 3 | 1 1 | 50 | | 0.022697 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.692850 |
|
|||
|
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.692850 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.019814
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199016
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3234336901 8.8010784085
|
|||
|
2 0.8601147729 23.4049135501
|
|||
|
3 0.8803696063 23.9560756031
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -198.990576533845484
|
|||
|
@@ 6 2 -198.453895451072981
|
|||
|
@@ 6 3 -198.433640617698870
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8011 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.0797 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.9203 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8561
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 22 | | 0.934734 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.277860 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9752
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188764
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066092
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4049 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.2832 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.7168 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7267
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.952530 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.112338 |
|
|||
|
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.141977 |
|
|||
|
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.052868 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9710
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193166
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051834
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9561 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 10.3910 %
|
|||
|
|
|||
|
Double Excitation Contribution : 89.6090 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3405
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 54 | | -0.136849 |
|
|||
|
| 5 2 | 1 1 | 22 | | 0.270850 |
|
|||
|
| 5 2 | 2 1 | 23 | | -0.078215 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.902010 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9549
|
|||
|
|
|||
|
Printed all single excitations greater than 0.064470
|
|||
|
|
|||
|
Printed all double excitations greater than 0.189324
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2947989892 8.0218885609
|
|||
|
2 0.8081824379 21.9917628297
|
|||
|
3 0.8376415184 22.7933851869
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -199.019211234735963
|
|||
|
@@ 6 2 -198.505827786064401
|
|||
|
@@ 6 3 -198.476368705594012
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.0219 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9349 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1655 % / 1.8996 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8865
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 22 | | 0.977923 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.108374 |
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.029409 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197924
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028741
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9918 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 24.5031 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.0981 % / 73.3988 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5697
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.208579 |
|
|||
|
| 1 6 | 2 1 | 54 | | -0.244455 |
|
|||
|
| 5 2 | 1 1 | 22 | | 0.347204 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.817753 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9447
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.099001
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.173778
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7934 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1057 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4710 % / 2.4233 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7923
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.965142 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.057270 |
|
|||
|
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.106257 |
|
|||
|
| 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | -0.035095 |
|
|||
|
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.043453 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9743
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197084
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034025
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3234336901 8.8010784085
|
|||
|
2 0.8601147729 23.4049135501
|
|||
|
3 0.8803696063 23.9560756031
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -198.990576533845484
|
|||
|
@@ 7 2 -198.453895451072981
|
|||
|
@@ 7 3 -198.433640617698842
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8011 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.0797 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.9203 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8561
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 25 | | 0.934734 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.277860 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9752
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188764
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066092
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4049 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.2832 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.7168 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7267
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.952530 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.112338 |
|
|||
|
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.141977 |
|
|||
|
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.052868 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9710
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193166
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051834
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9561 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 10.3910 %
|
|||
|
|
|||
|
Double Excitation Contribution : 89.6090 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3405
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 57 | | -0.136849 |
|
|||
|
| 5 3 | 1 1 | 25 | | 0.270850 |
|
|||
|
| 5 3 | 2 1 | 26 | | -0.078215 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.902010 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9549
|
|||
|
|
|||
|
Printed all single excitations greater than 0.064470
|
|||
|
|
|||
|
Printed all double excitations greater than 0.189324
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2947989892 8.0218885609
|
|||
|
2 0.8081824379 21.9917628297
|
|||
|
3 0.8376415184 22.7933851869
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -199.019211234735963
|
|||
|
@@ 7 2 -198.505827786064401
|
|||
|
@@ 7 3 -198.476368705594012
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.0219 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9349 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1655 % / 1.8996 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8865
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 25 | | 0.977923 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.108374 |
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.029409 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197924
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028741
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9918 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 24.5031 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.0981 % / 73.3988 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5697
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.208579 |
|
|||
|
| 1 7 | 2 1 | 57 | | -0.244455 |
|
|||
|
| 5 3 | 1 1 | 25 | | 0.347204 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.817753 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9447
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.099001
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.173778
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7934 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1057 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4710 % / 2.4233 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7923
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.965142 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.057270 |
|
|||
|
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.106257 |
|
|||
|
| 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | -0.035095 |
|
|||
|
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.043453 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9743
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197084
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034025
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 17504
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6001486099 16.3308744058
|
|||
|
2 0.9809684936 26.6935105773
|
|||
|
3 0.9825572327 26.7367423670
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.713861614121043
|
|||
|
@@ 8 2 -198.333041730369871
|
|||
|
@@ 8 3 -198.331452991283214
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.3309 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1721 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8279 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0415
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.025546 |
|
|||
|
| 3 6 | 1 1 | 30 | | -0.025546 |
|
|||
|
| 6 3 | 1 1 | 17 | | -0.012518 |
|
|||
|
| 7 2 | 1 1 | 10 | | 0.012518 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.696109 |
|
|||
|
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.696109 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9853
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008296
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199828
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.6935 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.0432 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.9568 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6571
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.676550 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.676531 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.080832 |
|
|||
|
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.080835 |
|
|||
|
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.108814 |
|
|||
|
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.108814 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192918
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052752
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.7367 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7680 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2320 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7570
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | -0.685907 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.685864 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.083455 |
|
|||
|
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.083459 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9771
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195722
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041144
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 34965
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6031354531 16.4121505440
|
|||
|
2 0.9513727111 25.8881683694
|
|||
|
3 0.9570355168 26.0422611495
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.710874770909300
|
|||
|
@@ 8 2 -198.362637512845112
|
|||
|
@@ 8 3 -198.356974707201744
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4122 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.7138 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1018 % / 99.1844 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0848
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | -0.052582 |
|
|||
|
| 3 6 | 1 1 | 30 | | -0.052582 |
|
|||
|
| 6 3 | 1 1 | 17 | | 0.024244 |
|
|||
|
| 7 2 | 1 1 | 10 | | 0.024244 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.693895 |
|
|||
|
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.693895 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.016897
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199285
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.8882 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 51.8915 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2448 % / 47.8637 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.0386
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | -0.499453 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.499453 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.466749 |
|
|||
|
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.466749 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9668
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.144071
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.138721
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.0423 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6452 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3657 % / 0.9891 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5330
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.690508 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.690508 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.041359 |
|
|||
|
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.041359 |
|
|||
|
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.031178 |
|
|||
|
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.031178 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9793
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198641
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023279
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 95
|
|||
|
Number of t2 amplitudes : 20492
|
|||
|
Total number of amplitudes in ccsd : 20587
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -199.3140102239742362
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -199.3321577977100389
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -199.3310089206542273
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -199.3320281000238765
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -199.3321161915625908
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -199.3320885280796517
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -199.3320900457973153
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -199.3320905595907107
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -199.3320895732097426
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -199.3320898534604169
|
|||
|
Iter. 10: Coupled cluster CC3 energy : -199.3320896983287298
|
|||
|
Iter. 11: Coupled cluster CC3 energy : -199.3320897630339914
|
|||
|
Iter. 12: Coupled cluster CC3 energy : -199.3320897669563010
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -199.332089766956
|
|||
|
Final 2-norm of the CC vector function: 2.88099070D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.7569237582
|
|||
|
|
|||
|
Total RSTAR energy: -199.3140102240
|
|||
|
|
|||
|
Total CC3 energy: -199.3320897670
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 20587
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 3 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= 0.923669
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3919147693 10.6645433654
|
|||
|
2 0.4062256666 11.0539626885
|
|||
|
3 0.8244325811 22.4339517209
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.940174997642686
|
|||
|
@@ 1 2 -198.925864100403430
|
|||
|
@@ 1 3 -198.507657185806465
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6645 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1218 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8782 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0349
|
|||
|
|
|||
|
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 | 40 | | -0.009708 |
|
|||
|
| 3 3 | 1 1 | 47 | | 0.009708 |
|
|||
|
| 6 6 | 1 1 | 82 | | 0.020654 |
|
|||
|
| 7 7 | 1 1 | 89 | | -0.020654 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.628926 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.628926 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.268202 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.268202 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9675
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006979
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199878
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0540 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3994 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.6006 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0633
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 68 | | -0.051130 |
|
|||
|
| 6 6 | 1 1 | 82 | | 0.020849 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.020849 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.612599 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.612599 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.298648 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.298648 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9656
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012640
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199600
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.4340 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 36.3199 %
|
|||
|
|
|||
|
Double Excitation Contribution : 63.6801 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7552
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 68 | | 0.586650 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.547799 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.336257 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.336257 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9329
|
|||
|
|
|||
|
Printed all single excitations greater than 0.120532
|
|||
|
|
|||
|
Printed all double excitations greater than 0.159600
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.824433
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.395029 10.749290
|
|||
|
2 0.409076 11.131519
|
|||
|
3 0.827548 22.518722
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.827548
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.394937 10.746774
|
|||
|
2 0.408990 11.129174
|
|||
|
3 0.827453 22.516130
|
|||
|
|
|||
|
Converged root to diff. 0.000095 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -198.504637197638459
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7468 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1235 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8765 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0352
|
|||
|
|
|||
|
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 | 40 | | -0.009815 |
|
|||
|
| 3 3 | 1 1 | 47 | | 0.009815 |
|
|||
|
| 6 6 | 1 1 | 82 | | 0.020815 |
|
|||
|
| 7 7 | 1 1 | 89 | | -0.020815 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.627932 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.627932 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.270244 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.270244 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9673
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007029
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199876
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1292 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4013 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5987 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0635
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 68 | | -0.051156 |
|
|||
|
| 6 6 | 1 1 | 82 | | 0.020993 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.020993 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.611882 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.611882 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.299955 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.299955 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9655
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012670
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199598
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.5161 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 37.1918 %
|
|||
|
|
|||
|
Double Excitation Contribution : 62.8082 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7695
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 68 | | 0.593713 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.550291 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.328656 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.328656 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9335
|
|||
|
|
|||
|
Printed all single excitations greater than 0.121970
|
|||
|
|
|||
|
Printed all double excitations greater than 0.158503
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.408990
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.406582 11.063664
|
|||
|
2 0.419739 11.421684
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.419739
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.406306 11.056147
|
|||
|
2 0.419485 11.414776
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.419485
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.406312 11.056318
|
|||
|
2 0.419491 11.414935
|
|||
|
|
|||
|
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -198.912598620915730
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0563 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1298 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8702 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0361
|
|||
|
|
|||
|
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 | 40 | | -0.010204 |
|
|||
|
| 3 3 | 1 1 | 47 | | 0.010204 |
|
|||
|
| 6 6 | 1 1 | 82 | | 0.021366 |
|
|||
|
| 7 7 | 1 1 | 89 | | -0.021366 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.624610 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.624610 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.276979 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.276979 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9669
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007206
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199870
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4149 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4098 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5902 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0641
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 68 | | -0.051392 |
|
|||
|
| 6 6 | 1 1 | 82 | | 0.021509 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.021509 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.609419 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.609419 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.304400 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.304400 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9652
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012803
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199590
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.406312
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.406649 11.065476
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.406649
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.406640 11.065250
|
|||
|
|
|||
|
Converged root to diff. 0.000008 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -198.925449283321086
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0653 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1300 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8700 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0361
|
|||
|
|
|||
|
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 | 40 | | -0.010207 |
|
|||
|
| 3 3 | 1 1 | 47 | | 0.010207 |
|
|||
|
| 6 6 | 1 1 | 82 | | 0.021387 |
|
|||
|
| 7 7 | 1 1 | 89 | | -0.021387 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.624527 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.624527 |
|
|||
|
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.277134 |
|
|||
|
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.277134 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9668
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007211
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199870
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 41079
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 6 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= 1.060949
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8946746888 24.3453366998
|
|||
|
2 1.0027234530 27.2854931372
|
|||
|
3 1.0594224746 28.8283519972
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -198.437415078157500
|
|||
|
@@ 1 2 -198.329366313909958
|
|||
|
@@ 1 3 -198.272667292349212
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.3453 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6548 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2797 % / 2.0656 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4529
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 68 | | 0.951967 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.069941 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9545
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197641
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030628
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.2855 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7052 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3835 % / 0.9113 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7312
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.428517 |
|
|||
|
| 2 2 | 1 1 | 40 | | 0.458469 |
|
|||
|
| 3 3 | 1 1 | 47 | | 0.458469 |
|
|||
|
| 6 6 | 1 1 | 82 | | 0.414494 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.414494 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.026980 |
|
|||
|
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.026980 |
|
|||
|
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.028633 |
|
|||
|
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.028633 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9750
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198701
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022758
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.8284 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5100 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2637 % / 1.2263 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1310
|
|||
|
|
|||
|
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 | 40 | | 0.533731 |
|
|||
|
| 3 3 | 1 1 | 47 | | -0.533731 |
|
|||
|
| 6 6 | 1 1 | 82 | | 0.454012 |
|
|||
|
| 7 7 | 1 1 | 89 | | -0.454012 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.029846 |
|
|||
|
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | -0.029846 |
|
|||
|
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.039448 |
|
|||
|
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.039448 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9934
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198504
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024413
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.059422
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.894675 24.345347
|
|||
|
2 1.002722 27.285464
|
|||
|
3 1.059421 28.828306
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -198.272668979770202
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.3453 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6548 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2797 % / 2.0656 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4529
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 68 | | 0.951966 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.069941 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9545
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197641
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030628
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.2855 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7052 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3835 % / 0.9113 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7312
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.428517 |
|
|||
|
| 2 2 | 1 1 | 40 | | 0.458468 |
|
|||
|
| 3 3 | 1 1 | 47 | | 0.458468 |
|
|||
|
| 6 6 | 1 1 | 82 | | 0.414494 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.414494 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.026980 |
|
|||
|
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.026980 |
|
|||
|
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.028633 |
|
|||
|
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.028633 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9750
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198701
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022758
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.8283 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5100 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2637 % / 1.2263 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1310
|
|||
|
|
|||
|
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 | 40 | | 0.533731 |
|
|||
|
| 3 3 | 1 1 | 47 | | -0.533731 |
|
|||
|
| 6 6 | 1 1 | 82 | | 0.454012 |
|
|||
|
| 7 7 | 1 1 | 89 | | -0.454012 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.029846 |
|
|||
|
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | -0.029846 |
|
|||
|
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.039448 |
|
|||
|
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.039448 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9934
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198504
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024413
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.002722
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.894815 24.349165
|
|||
|
2 1.002743 27.286018
|
|||
|
|
|||
|
Converged root to diff. -0.000020 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -198.329347027089483
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.3492 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6636 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2787 % / 2.0577 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4654
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 68 | | 0.951943 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.069808 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9545
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197650
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030570
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.2860 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7116 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3821 % / 0.9062 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7531
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.428093 |
|
|||
|
| 2 2 | 1 1 | 40 | | 0.458539 |
|
|||
|
| 3 3 | 1 1 | 47 | | 0.458539 |
|
|||
|
| 6 6 | 1 1 | 82 | | 0.414626 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.414626 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.026826 |
|
|||
|
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.026826 |
|
|||
|
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.028553 |
|
|||
|
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.028553 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9750
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198707
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022701
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.894815
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.895063 24.355893
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.895063
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.895063 24.355892
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -198.437027188314858
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.3559 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6795 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2765 % / 2.0440 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4880
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 2 | 68 | | 0.951904 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.069600 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9544
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197666
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030466
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 9 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= 1.002997
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1887948668 5.1373696569
|
|||
|
2 0.8489014678 23.0997839980
|
|||
|
3 0.9359510815 25.4685244812
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -199.143294900173117
|
|||
|
@@ 2 2 -198.483188299109088
|
|||
|
@@ 2 3 -198.396138685429520
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1374 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.9511 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.0489 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3800
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.949121 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.226613 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191782
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056741
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0998 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.8392 %
|
|||
|
|
|||
|
Double Excitation Contribution : 95.1608 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2255
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 23 | | -0.074900 |
|
|||
|
| 5 6 | 1 1 | 52 | | 0.189854 |
|
|||
|
| 5 6 | 2 1 | 53 | | -0.047026 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.210508 |
|
|||
|
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.923577 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9701
|
|||
|
|
|||
|
Printed all single excitations greater than 0.043996
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195101
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.4685 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.2017 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.7983 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4385
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 22 | | 0.213156 |
|
|||
|
| 5 6 | 2 1 | 53 | | 0.924205 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.080228 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.057075 |
|
|||
|
| 6 5 5 5 | 7 7 1 2 | 44 74 | 5008 | -0.057397 |
|
|||
|
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.120768 |
|
|||
|
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.068844 |
|
|||
|
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.069889 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9679
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192043
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055851
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.935951
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.188940 5.141330
|
|||
|
2 0.850986 23.156509
|
|||
|
3 0.936007 25.470040
|
|||
|
|
|||
|
Converged root to diff. -0.000056 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -198.396083006059257
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1413 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.9859 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.0141 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3879
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.949310 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.225965 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191819
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056618
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1565 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.8556 %
|
|||
|
|
|||
|
Double Excitation Contribution : 95.1444 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2259
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 23 | | -0.075399 |
|
|||
|
| 5 6 | 1 1 | 52 | | 0.189441 |
|
|||
|
| 5 6 | 2 1 | 53 | | -0.049149 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.211074 |
|
|||
|
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.923290 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9701
|
|||
|
|
|||
|
Printed all single excitations greater than 0.044071
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195084
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.4700 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.2559 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.7441 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4515
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 22 | | 0.213315 |
|
|||
|
| 5 6 | 2 1 | 53 | | 0.924481 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.079719 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.056706 |
|
|||
|
| 6 5 5 5 | 7 7 1 2 | 44 74 | 5008 | -0.057312 |
|
|||
|
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.120347 |
|
|||
|
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.068553 |
|
|||
|
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.069328 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9680
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192100
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055657
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.850986
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.189121 5.146244
|
|||
|
2 0.853531 23.225760
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.853531
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.189116 5.146118
|
|||
|
2 0.853455 23.223692
|
|||
|
|
|||
|
Converged root to diff. 0.000076 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -198.478634764687655
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1461 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.0271 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.9729 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3974
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.949535 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.225201 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191861
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056473
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2237 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.8778 %
|
|||
|
|
|||
|
Double Excitation Contribution : 95.1222 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2264
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 23 | | -0.076005 |
|
|||
|
| 5 6 | 1 1 | 52 | | 0.188920 |
|
|||
|
| 5 6 | 2 1 | 53 | | -0.051828 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | 0.211813 |
|
|||
|
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.922922 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9699
|
|||
|
|
|||
|
Printed all single excitations greater than 0.044172
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195061
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.189116
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.190400 5.181051
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.190400
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.190398 5.180997
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -199.141691611470861
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1810 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.2987 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.7013 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4619
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.951008 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.220084 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9761
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192144
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055503
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 12 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= 0.949829
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1429771240 3.8906054546
|
|||
|
2 0.7967749167 21.6813483873
|
|||
|
3 0.9050639685 24.6280433815
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -199.189112642950477
|
|||
|
@@ 2 2 -198.535314850251297
|
|||
|
@@ 2 3 -198.427025798453826
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8906 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1973 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2134 % / 1.5893 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3805
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.978469 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.089737 |
|
|||
|
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.035212 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198189
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026853
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6813 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 10.2924 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 3.0817 % / 86.6259 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3387
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 23 | | -0.139129 |
|
|||
|
| 1 2 | 4 1 | 25 | | -0.082912 |
|
|||
|
| 5 6 | 1 1 | 52 | | 0.254896 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.892743 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9424
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.064163
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.189428
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.6280 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8020 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4214 % / 1.7766 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6706
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 22 | | 0.436822 |
|
|||
|
| 5 6 | 2 1 | 53 | | 0.872061 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.048367 |
|
|||
|
| 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | 0.030050 |
|
|||
|
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.033517 |
|
|||
|
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.037904 |
|
|||
|
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.045532 |
|
|||
|
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | 0.033781 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197790
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029651
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.905064
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.143052 3.892654
|
|||
|
2 0.798189 21.719832
|
|||
|
3 0.905092 24.628802
|
|||
|
|
|||
|
Converged root to diff. -0.000028 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -198.426997928227848
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8927 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2020 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2132 % / 1.5848 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3904
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.978501 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.089555 |
|
|||
|
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.035164 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198194
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026818
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7198 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 10.3090 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 3.0831 % / 86.6078 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3390
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 23 | | -0.139808 |
|
|||
|
| 1 2 | 4 1 | 25 | | -0.082987 |
|
|||
|
| 5 6 | 1 1 | 52 | | 0.254632 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.892460 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9422
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.064215
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.189411
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.6288 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8111 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4196 % / 1.7693 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6847
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 22 | | 0.436803 |
|
|||
|
| 5 6 | 2 1 | 53 | | 0.872153 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.048161 |
|
|||
|
| 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | 0.029958 |
|
|||
|
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.033457 |
|
|||
|
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.037787 |
|
|||
|
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.045384 |
|
|||
|
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | 0.033703 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197799
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029590
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.798189
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.143231 3.897519
|
|||
|
2 0.801433 21.808091
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.801433
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.143229 3.897461
|
|||
|
2 0.801337 21.805482
|
|||
|
|
|||
|
Converged root to diff. 0.000096 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -198.530753019376988
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8975 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2126 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2127 % / 1.5747 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4127
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.978571 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.089151 |
|
|||
|
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.035054 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198205
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026739
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8055 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 10.3469 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 3.0864 % / 86.5667 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3397
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 23 | | -0.141340 |
|
|||
|
| 1 2 | 4 1 | 25 | | -0.083138 |
|
|||
|
| 5 6 | 1 1 | 52 | | 0.253954 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.891833 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9417
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.064333
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.189371
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.143229
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.144242 3.925025
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.144242
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.144242 3.925023
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -199.187847814758101
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9250 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2668 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2102 % / 1.5230 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5297
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.978927 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.087071 |
|
|||
|
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.034499 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198259
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026330
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 15 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= 1.002997
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1887948668 5.1373696569
|
|||
|
2 0.8489014678 23.0997839980
|
|||
|
3 0.9359510815 25.4685244812
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -199.143294900173117
|
|||
|
@@ 3 2 -198.483188299109059
|
|||
|
@@ 3 3 -198.396138685429520
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1374 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.9511 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.0489 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3800
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.949121 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.226613 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191782
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056741
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0998 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.8392 %
|
|||
|
|
|||
|
Double Excitation Contribution : 95.1608 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2255
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 26 | | -0.074900 |
|
|||
|
| 5 7 | 1 1 | 55 | | 0.189854 |
|
|||
|
| 5 7 | 2 1 | 56 | | -0.047026 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.210508 |
|
|||
|
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.923577 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9701
|
|||
|
|
|||
|
Printed all single excitations greater than 0.043996
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195101
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.4685 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.2017 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.7983 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4385
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 25 | | 0.213156 |
|
|||
|
| 5 7 | 2 1 | 56 | | 0.924205 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.057075 |
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.080228 |
|
|||
|
| 5 5 7 5 | 3 11 1 2 | 57 78 | 5293 | -0.057397 |
|
|||
|
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.120768 |
|
|||
|
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.069889 |
|
|||
|
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.068844 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9679
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192043
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055851
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.935951
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.188940 5.141330
|
|||
|
2 0.850986 23.156509
|
|||
|
3 0.936007 25.470040
|
|||
|
|
|||
|
Converged root to diff. -0.000056 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -198.396083006059257
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1413 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.9859 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.0141 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3879
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.949310 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.225965 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191819
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056618
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1565 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.8556 %
|
|||
|
|
|||
|
Double Excitation Contribution : 95.1444 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2259
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 26 | | -0.075399 |
|
|||
|
| 5 7 | 1 1 | 55 | | 0.189441 |
|
|||
|
| 5 7 | 2 1 | 56 | | -0.049149 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.211074 |
|
|||
|
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.923290 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9701
|
|||
|
|
|||
|
Printed all single excitations greater than 0.044071
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195084
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.4700 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.2559 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.7441 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4515
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 25 | | 0.213315 |
|
|||
|
| 5 7 | 2 1 | 56 | | 0.924481 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.056706 |
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.079719 |
|
|||
|
| 5 5 7 5 | 3 11 1 2 | 57 78 | 5293 | -0.057312 |
|
|||
|
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.120347 |
|
|||
|
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.069328 |
|
|||
|
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.068553 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9680
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192100
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055657
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.850986
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.189121 5.146244
|
|||
|
2 0.853531 23.225760
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.853531
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.189116 5.146118
|
|||
|
2 0.853455 23.223692
|
|||
|
|
|||
|
Converged root to diff. 0.000076 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -198.478634764687655
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1461 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.0271 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.9729 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3974
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.949535 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.225201 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191861
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056473
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2237 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.8778 %
|
|||
|
|
|||
|
Double Excitation Contribution : 95.1222 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2264
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 26 | | -0.076005 |
|
|||
|
| 5 7 | 1 1 | 55 | | 0.188920 |
|
|||
|
| 5 7 | 2 1 | 56 | | -0.051828 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | 0.211813 |
|
|||
|
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.922922 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9699
|
|||
|
|
|||
|
Printed all single excitations greater than 0.044172
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195061
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.189116
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.190400 5.181051
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.190400
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.190398 5.180997
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -199.141691611470890
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1810 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.2987 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.7013 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4619
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.951008 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.220084 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9761
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192144
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055503
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 18 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= 0.949829
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1429771240 3.8906054546
|
|||
|
2 0.7967749167 21.6813483873
|
|||
|
3 0.9050639685 24.6280433815
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -199.189112642950477
|
|||
|
@@ 3 2 -198.535314850251297
|
|||
|
@@ 3 3 -198.427025798453826
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8906 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1973 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2134 % / 1.5893 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3805
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.978469 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.089737 |
|
|||
|
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.035212 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198189
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026853
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6813 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 10.2924 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 3.0817 % / 86.6259 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3387
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 26 | | -0.139129 |
|
|||
|
| 1 3 | 4 1 | 28 | | -0.082912 |
|
|||
|
| 5 7 | 1 1 | 55 | | 0.254896 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.892743 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9424
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.064163
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.189428
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.6280 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8020 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4214 % / 1.7766 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6706
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 25 | | 0.436822 |
|
|||
|
| 5 7 | 2 1 | 56 | | 0.872061 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | 0.030050 |
|
|||
|
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.048367 |
|
|||
|
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.033517 |
|
|||
|
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.037904 |
|
|||
|
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.045532 |
|
|||
|
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | 0.033781 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197790
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029651
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.905064
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.143052 3.892654
|
|||
|
2 0.798189 21.719832
|
|||
|
3 0.905092 24.628802
|
|||
|
|
|||
|
Converged root to diff. -0.000028 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -198.426997928227848
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8927 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2020 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2132 % / 1.5848 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3904
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.978501 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.089555 |
|
|||
|
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.035164 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198194
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026818
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7198 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 10.3090 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 3.0831 % / 86.6078 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3390
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 26 | | -0.139808 |
|
|||
|
| 1 3 | 4 1 | 28 | | -0.082987 |
|
|||
|
| 5 7 | 1 1 | 55 | | 0.254632 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.892460 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9422
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.064215
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.189411
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.6288 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8111 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4196 % / 1.7693 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6847
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 25 | | 0.436803 |
|
|||
|
| 5 7 | 2 1 | 56 | | 0.872153 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | 0.029958 |
|
|||
|
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.048161 |
|
|||
|
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.033457 |
|
|||
|
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.037787 |
|
|||
|
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.045384 |
|
|||
|
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | 0.033703 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9800
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197799
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029590
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.798189
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.143231 3.897519
|
|||
|
2 0.801433 21.808091
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.801433
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.143229 3.897461
|
|||
|
2 0.801337 21.805482
|
|||
|
|
|||
|
Converged root to diff. 0.000096 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -198.530753019376988
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.8975 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2126 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2127 % / 1.5747 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4127
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.978571 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.089151 |
|
|||
|
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.035054 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198205
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026739
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8055 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 10.3469 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 3.0864 % / 86.5667 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3397
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 26 | | -0.141340 |
|
|||
|
| 1 3 | 4 1 | 28 | | -0.083138 |
|
|||
|
| 5 7 | 1 1 | 55 | | 0.253954 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.891833 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9417
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.064333
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.189371
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.143229
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.144242 3.925025
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.144242
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.144242 3.925023
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -199.187847814758101
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9250 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2668 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2102 % / 1.5230 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5297
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.978927 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.087071 |
|
|||
|
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.034499 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198259
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026330
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 17504
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 21 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= 1.098777
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3860060264 10.5037582911
|
|||
|
2 0.8393663356 22.8403198513
|
|||
|
3 1.0973797330 29.8612215387
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.946083740578985
|
|||
|
@@ 4 2 -198.492723431344075
|
|||
|
@@ 4 3 -198.234710033961420
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5038 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0612 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9388 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0247
|
|||
|
|
|||
|
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 | 17 | | -0.006826 |
|
|||
|
| 3 2 | 1 1 | 10 | | -0.006826 |
|
|||
|
| 6 7 | 1 1 | 37 | | 0.014628 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.014628 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.906663 |
|
|||
|
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.379477 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004947
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199939
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8403 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3472 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.6528 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0590
|
|||
|
|
|||
|
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 | 17 | | -0.037299 |
|
|||
|
| 3 2 | 1 1 | 10 | | -0.037299 |
|
|||
|
| 6 7 | 1 1 | 37 | | -0.016360 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.016360 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.375108 |
|
|||
|
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.901983 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9786
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011784
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199653
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.8612 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.4616 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.5384 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7808
|
|||
|
|
|||
|
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 | 17 | | -0.525897 |
|
|||
|
| 3 2 | 1 1 | 10 | | 0.525897 |
|
|||
|
| 6 7 | 1 1 | 37 | | -0.435585 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.435585 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 6 2 | 1 4 1 1 | 52 25 | 1684 | -0.073557 |
|
|||
|
| 4 5 2 6 | 1 4 1 1 | 22 55 | 3694 | 0.073557 |
|
|||
|
| 4 5 6 2 | 1 4 1 1 | 53 25 | 10394 | -0.062237 |
|
|||
|
| 8 1 2 6 | 1 4 1 1 | 22 56 | 12471 | 0.062237 |
|
|||
|
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.079404 |
|
|||
|
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.079404 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9817
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193351
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051141
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.097380
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.386056 10.505105
|
|||
|
2 0.839464 22.842989
|
|||
|
3 1.097380 29.861230
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -198.234709738261159
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5051 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0612 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9388 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0247
|
|||
|
|
|||
|
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 | 17 | | -0.006828 |
|
|||
|
| 3 2 | 1 1 | 10 | | -0.006828 |
|
|||
|
| 6 7 | 1 1 | 37 | | 0.014627 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.014627 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.906642 |
|
|||
|
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.379528 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004947
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199939
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8430 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3472 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.6528 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0590
|
|||
|
|
|||
|
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 | 17 | | -0.037298 |
|
|||
|
| 3 2 | 1 1 | 10 | | -0.037298 |
|
|||
|
| 6 7 | 1 1 | 37 | | -0.016361 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.016361 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.375160 |
|
|||
|
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.901961 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9786
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011784
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199653
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.8612 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.4616 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.5384 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7808
|
|||
|
|
|||
|
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 | 17 | | -0.525897 |
|
|||
|
| 3 2 | 1 1 | 10 | | 0.525897 |
|
|||
|
| 6 7 | 1 1 | 37 | | -0.435585 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.435585 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 6 2 | 1 4 1 1 | 52 25 | 1684 | -0.073557 |
|
|||
|
| 4 5 2 6 | 1 4 1 1 | 22 55 | 3694 | 0.073557 |
|
|||
|
| 4 5 6 2 | 1 4 1 1 | 53 25 | 10394 | -0.062237 |
|
|||
|
| 8 1 2 6 | 1 4 1 1 | 22 56 | 12471 | 0.062237 |
|
|||
|
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.079404 |
|
|||
|
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.079404 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9817
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193351
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051141
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.839464
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.394567 10.736707
|
|||
|
2 0.856062 23.294639
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.856062
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.394053 10.722725
|
|||
|
2 0.855076 23.267791
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.855076
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.394084 10.723560
|
|||
|
2 0.855135 23.269397
|
|||
|
|
|||
|
Converged root to diff. -0.000059 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -198.476955142559177
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7236 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0635 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9365 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0252
|
|||
|
|
|||
|
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 | 17 | | -0.007040 |
|
|||
|
| 3 2 | 1 1 | 10 | | -0.007040 |
|
|||
|
| 6 7 | 1 1 | 37 | | 0.014922 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.014922 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.902999 |
|
|||
|
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.387563 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005041
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199936
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2694 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4122 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5878 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0643
|
|||
|
|
|||
|
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 | 17 | | -0.040437 |
|
|||
|
| 3 2 | 1 1 | 10 | | -0.040437 |
|
|||
|
| 6 7 | 1 1 | 37 | | -0.018603 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.018603 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.381791 |
|
|||
|
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.897485 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012840
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199587
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.394084
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.406956 11.073845
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.406956
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.406631 11.065004
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.406631
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.406640 11.065228
|
|||
|
|
|||
|
Converged root to diff. -0.000008 for root 1 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -198.925450110418353
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0652 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0672 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9328 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0259
|
|||
|
|
|||
|
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 | 17 | | -0.007344 |
|
|||
|
| 3 2 | 1 1 | 10 | | -0.007344 |
|
|||
|
| 6 7 | 1 1 | 37 | | 0.015370 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.015370 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.897921 |
|
|||
|
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.398487 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005184
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199933
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 34965
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 24 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= 1.060951
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3649055930 9.9295862904
|
|||
|
2 0.7685541082 20.9134211248
|
|||
|
3 1.0594224643 28.8283517178
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -198.967184173998049
|
|||
|
@@ 4 2 -198.563535658739113
|
|||
|
@@ 4 3 -198.272667302617577
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9296 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2276 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1021 % / 99.6703 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0478
|
|||
|
|
|||
|
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 | 17 | | 0.010941 |
|
|||
|
| 3 2 | 1 1 | 10 | | -0.010941 |
|
|||
|
| 6 7 | 1 1 | 37 | | -0.028877 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.028877 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.934036 |
|
|||
|
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.301204 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9824
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009542
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199772
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.9134 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.9038 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1058 % / 98.9904 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0955
|
|||
|
|
|||
|
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 | 17 | | 0.061703 |
|
|||
|
| 3 2 | 1 1 | 10 | | -0.061703 |
|
|||
|
| 6 7 | 1 1 | 37 | | 0.020931 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.020931 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.296765 |
|
|||
|
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.928102 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.019014
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199094
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.8284 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5100 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2637 % / 1.2263 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1310
|
|||
|
|
|||
|
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 | 17 | | -0.533731 |
|
|||
|
| 3 2 | 1 1 | 10 | | -0.533731 |
|
|||
|
| 6 7 | 1 1 | 37 | | -0.454012 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.454012 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | 0.029845 |
|
|||
|
| 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | -0.029845 |
|
|||
|
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.039449 |
|
|||
|
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.039449 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9934
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198504
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024413
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.059422
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.364966 9.931230
|
|||
|
2 0.768656 20.916199
|
|||
|
3 1.059421 28.828306
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -198.272668991441208
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9312 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2277 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1021 % / 99.6703 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0478
|
|||
|
|
|||
|
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 | 17 | | 0.010944 |
|
|||
|
| 3 2 | 1 1 | 10 | | -0.010944 |
|
|||
|
| 6 7 | 1 1 | 37 | | -0.028877 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.028877 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.934009 |
|
|||
|
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.301285 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9824
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009543
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199772
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.9162 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.9041 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1059 % / 98.9900 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0955
|
|||
|
|
|||
|
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 | 17 | | 0.061712 |
|
|||
|
| 3 2 | 1 1 | 10 | | -0.061712 |
|
|||
|
| 6 7 | 1 1 | 37 | | 0.020941 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.020941 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.296840 |
|
|||
|
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.928071 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9787
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.019017
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199094
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.8283 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5100 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2637 % / 1.2263 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1310
|
|||
|
|
|||
|
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 | 17 | | -0.533731 |
|
|||
|
| 3 2 | 1 1 | 10 | | -0.533731 |
|
|||
|
| 6 7 | 1 1 | 37 | | -0.454012 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.454012 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | 0.029845 |
|
|||
|
| 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | -0.029845 |
|
|||
|
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.039449 |
|
|||
|
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.039449 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9934
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198504
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024413
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.768656
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.375545 10.219094
|
|||
|
2 0.786472 21.401001
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.786472
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.374946 10.202796
|
|||
|
2 0.785471 21.373757
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.785471
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.374979 10.203711
|
|||
|
2 0.785528 21.375291
|
|||
|
|
|||
|
Converged root to diff. -0.000056 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -198.546562245242200
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2037 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2386 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1017 % / 99.6597 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0489
|
|||
|
|
|||
|
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 | 17 | | 0.011358 |
|
|||
|
| 3 2 | 1 1 | 10 | | -0.011358 |
|
|||
|
| 6 7 | 1 1 | 37 | | -0.029640 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.029640 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.929435 |
|
|||
|
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.314031 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009769
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199761
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.3753 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.0601 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1053 % / 98.8346 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1035
|
|||
|
|
|||
|
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 | 17 | | 0.066473 |
|
|||
|
| 3 2 | 1 1 | 10 | | -0.066473 |
|
|||
|
| 6 7 | 1 1 | 37 | | 0.024479 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.024479 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.307930 |
|
|||
|
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.922292 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9775
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.020592
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198937
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.374979
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.387483 10.543954
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.387483
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.387137 10.534545
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.387137
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.387147 10.534805
|
|||
|
|
|||
|
Converged root to diff. -0.000010 for root 1 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -198.944942793145771
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5348 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2519 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1014 % / 99.6467 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0502
|
|||
|
|
|||
|
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 | 17 | | 0.011849 |
|
|||
|
| 3 2 | 1 1 | 10 | | -0.011849 |
|
|||
|
| 6 7 | 1 1 | 37 | | -0.030533 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.030533 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.924292 |
|
|||
|
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.327760 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010037
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199748
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 20313
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.035903
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5729855853 15.5917309089
|
|||
|
2 0.7755626649 21.1041336543
|
|||
|
3 0.8335934639 22.6832320200
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -198.759104181638321
|
|||
|
@@ 5 2 -198.556527102028269
|
|||
|
@@ 5 3 -198.498496303096175
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5917 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0357 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9643 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9707
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 29 | | 0.923483 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.130042 |
|
|||
|
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.086269 |
|
|||
|
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.086269 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9405
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193944
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048844
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.1041 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3891 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.6109 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0625
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | -0.039391 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.039391 |
|
|||
|
| 6 2 | 1 1 | 43 | | -0.017738 |
|
|||
|
| 7 3 | 1 1 | 50 | | 0.017738 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.689448 |
|
|||
|
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.689448 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9769
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012475
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199611
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.6832 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 5.2235 %
|
|||
|
|
|||
|
Double Excitation Contribution : 94.7765 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2348
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 15 | | -0.196346 |
|
|||
|
| 5 1 | 1 3 | 29 | | -0.099653 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.660266 |
|
|||
|
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.660266 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9594
|
|||
|
|
|||
|
Printed all single excitations greater than 0.045710
|
|||
|
|
|||
|
Printed all double excitations greater than 0.194706
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.833593
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.574599 15.635640
|
|||
|
2 0.789696 21.488712
|
|||
|
3 0.845777 23.014770
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.845777
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.574508 15.633164
|
|||
|
2 0.788898 21.467013
|
|||
|
3 0.845090 22.996071
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.845090
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.574513 15.633296
|
|||
|
2 0.788943 21.468244
|
|||
|
3 0.845129 22.997131
|
|||
|
|
|||
|
Converged root to diff. -0.000039 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -198.486960723542524
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6333 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1225 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.8775 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0018
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 29 | | 0.923174 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.130205 |
|
|||
|
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.083669 |
|
|||
|
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.083669 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9398
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194034
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048487
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.4682 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4636 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5364 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0682
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | -0.043422 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.043422 |
|
|||
|
| 6 2 | 1 1 | 43 | | -0.018753 |
|
|||
|
| 7 3 | 1 1 | 50 | | 0.018753 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.688433 |
|
|||
|
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.688433 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013618
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199536
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9971 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 5.3903 %
|
|||
|
|
|||
|
Double Excitation Contribution : 94.6097 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2387
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 15 | | -0.201467 |
|
|||
|
| 5 1 | 1 3 | 29 | | -0.094707 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.658931 |
|
|||
|
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.658931 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9581
|
|||
|
|
|||
|
Printed all single excitations greater than 0.046434
|
|||
|
|
|||
|
Printed all double excitations greater than 0.194535
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.788943
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.574926 15.644526
|
|||
|
2 0.792566 21.566826
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.792566
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.574898 15.643772
|
|||
|
2 0.792337 21.560581
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.792337
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.574900 15.643814
|
|||
|
2 0.792351 21.560978
|
|||
|
|
|||
|
Converged root to diff. -0.000015 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -198.539738382064172
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6438 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1439 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.8561 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0095
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 29 | | 0.923092 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.130225 |
|
|||
|
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.083033 |
|
|||
|
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.083033 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9396
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194056
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048399
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.5610 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4847 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5153 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0698
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | -0.044495 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.044495 |
|
|||
|
| 6 2 | 1 1 | 43 | | -0.019035 |
|
|||
|
| 7 3 | 1 1 | 50 | | 0.019035 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.688156 |
|
|||
|
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.688156 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013924
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199515
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.574900
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.576358 15.683512
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.576358
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.576350 15.683276
|
|||
|
|
|||
|
Converged root to diff. 0.000009 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -198.755739949716997
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6833 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2212 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.7788 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0379
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 29 | | 0.922776 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.130276 |
|
|||
|
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.080754 |
|
|||
|
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.080754 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9389
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194135
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048078
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 40530
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.605437
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2941802181 8.0050509410
|
|||
|
2 0.4622257295 12.5778019173
|
|||
|
3 0.4650197042 12.6538298363
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -199.037909548882055
|
|||
|
@@ 5 2 -198.869864037449560
|
|||
|
@@ 5 3 -198.867070062752731
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.0051 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3766 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1234 % / 0.5000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.6263
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 29 | | 0.981160 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.004003 |
|
|||
|
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.010226 |
|
|||
|
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.012437 |
|
|||
|
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.008829 |
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.005840 |
|
|||
|
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004193 |
|
|||
|
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.003467 |
|
|||
|
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008921 |
|
|||
|
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008921 |
|
|||
|
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003504 |
|
|||
|
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.014475 |
|
|||
|
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.004450 |
|
|||
|
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.004098 |
|
|||
|
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.004098 |
|
|||
|
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.014633 |
|
|||
|
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.006320 |
|
|||
|
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.005280 |
|
|||
|
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006558 |
|
|||
|
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006558 |
|
|||
|
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.009895 |
|
|||
|
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005643 |
|
|||
|
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.003471 |
|
|||
|
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.003471 |
|
|||
|
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.011279 |
|
|||
|
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.009899 |
|
|||
|
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.006085 |
|
|||
|
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | 0.003238 |
|
|||
|
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.008018 |
|
|||
|
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004705 |
|
|||
|
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004772 |
|
|||
|
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.003926 |
|
|||
|
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.005716 |
|
|||
|
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.007077 |
|
|||
|
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.003301 |
|
|||
|
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.003817 |
|
|||
|
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003984 |
|
|||
|
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.006852 |
|
|||
|
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003984 |
|
|||
|
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.006852 |
|
|||
|
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004772 |
|
|||
|
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.003926 |
|
|||
|
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004044 |
|
|||
|
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.005716 |
|
|||
|
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.007077 |
|
|||
|
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.003301 |
|
|||
|
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.003817 |
|
|||
|
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005712 |
|
|||
|
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.004331 |
|
|||
|
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.006937 |
|
|||
|
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005410 |
|
|||
|
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.003802 |
|
|||
|
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.004801 |
|
|||
|
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003585 |
|
|||
|
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005410 |
|
|||
|
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.003802 |
|
|||
|
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.004801 |
|
|||
|
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003585 |
|
|||
|
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.003821 |
|
|||
|
| 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003426 |
|
|||
|
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.005834 |
|
|||
|
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.004384 |
|
|||
|
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.005970 |
|
|||
|
| 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.003556 |
|
|||
|
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.004879 |
|
|||
|
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003704 |
|
|||
|
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004580 |
|
|||
|
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004557 |
|
|||
|
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003418 |
|
|||
|
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003365 |
|
|||
|
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.007939 |
|
|||
|
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.010162 |
|
|||
|
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.004384 |
|
|||
|
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.005970 |
|
|||
|
| 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.003556 |
|
|||
|
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.004879 |
|
|||
|
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003704 |
|
|||
|
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004580 |
|
|||
|
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004557 |
|
|||
|
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003418 |
|
|||
|
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003365 |
|
|||
|
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.007939 |
|
|||
|
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.010162 |
|
|||
|
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003323 |
|
|||
|
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003323 |
|
|||
|
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008697 |
|
|||
|
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004791 |
|
|||
|
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004321 |
|
|||
|
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010308 |
|
|||
|
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005150 |
|
|||
|
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003626 |
|
|||
|
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.010378 |
|
|||
|
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004509 |
|
|||
|
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.005546 |
|
|||
|
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.005835 |
|
|||
|
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004149 |
|
|||
|
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003323 |
|
|||
|
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003323 |
|
|||
|
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008697 |
|
|||
|
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004791 |
|
|||
|
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004321 |
|
|||
|
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010308 |
|
|||
|
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005150 |
|
|||
|
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003626 |
|
|||
|
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.010378 |
|
|||
|
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004509 |
|
|||
|
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.005546 |
|
|||
|
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.005835 |
|
|||
|
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004149 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199376
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003158
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5778 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3628 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0975 % / 99.5397 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0603
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.035156 |
|
|||
|
| 3 7 | 1 1 | 90 | | -0.035156 |
|
|||
|
| 6 2 | 1 1 | 43 | | -0.019751 |
|
|||
|
| 7 3 | 1 1 | 50 | | 0.019751 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.694155 |
|
|||
|
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.694155 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012046
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199637
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6538 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.7482 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0942 % / 99.1576 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0868
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | -0.036097 |
|
|||
|
| 3 7 | 1 1 | 90 | | -0.036097 |
|
|||
|
| 5 1 | 1 2 | 15 | | -0.018111 |
|
|||
|
| 5 1 | 1 3 | 29 | | -0.057574 |
|
|||
|
| 6 2 | 1 1 | 43 | | 0.019444 |
|
|||
|
| 7 3 | 1 1 | 50 | | 0.019444 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.692735 |
|
|||
|
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.692735 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.017300
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199250
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.465020
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.294386 8.010642
|
|||
|
2 0.465279 12.660873
|
|||
|
3 0.468055 12.736413
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.468055
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.294382 8.010551
|
|||
|
2 0.465215 12.659131
|
|||
|
3 0.467991 12.734683
|
|||
|
|
|||
|
Converged root to diff. 0.000064 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -198.864098769350903
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.0106 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3786 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1232 % / 0.4982 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.6466
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 29 | | 0.981166 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.004002 |
|
|||
|
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.010209 |
|
|||
|
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.012414 |
|
|||
|
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.008824 |
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.005836 |
|
|||
|
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004189 |
|
|||
|
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.003466 |
|
|||
|
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008913 |
|
|||
|
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008913 |
|
|||
|
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003500 |
|
|||
|
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.014464 |
|
|||
|
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.004443 |
|
|||
|
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.004096 |
|
|||
|
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.004096 |
|
|||
|
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.014589 |
|
|||
|
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.006307 |
|
|||
|
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.005280 |
|
|||
|
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006545 |
|
|||
|
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006545 |
|
|||
|
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.009885 |
|
|||
|
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005635 |
|
|||
|
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.003466 |
|
|||
|
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.003466 |
|
|||
|
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.011265 |
|
|||
|
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.009895 |
|
|||
|
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.006082 |
|
|||
|
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | 0.003236 |
|
|||
|
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.008005 |
|
|||
|
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004699 |
|
|||
|
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004760 |
|
|||
|
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.003921 |
|
|||
|
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.005702 |
|
|||
|
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.007061 |
|
|||
|
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.003295 |
|
|||
|
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.003812 |
|
|||
|
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003984 |
|
|||
|
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.006848 |
|
|||
|
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003984 |
|
|||
|
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.006848 |
|
|||
|
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004760 |
|
|||
|
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.003921 |
|
|||
|
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004040 |
|
|||
|
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.005702 |
|
|||
|
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.007061 |
|
|||
|
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.003295 |
|
|||
|
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.003812 |
|
|||
|
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005712 |
|
|||
|
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.004330 |
|
|||
|
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.006922 |
|
|||
|
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005411 |
|
|||
|
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.003796 |
|
|||
|
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.004800 |
|
|||
|
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003589 |
|
|||
|
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005411 |
|
|||
|
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.003796 |
|
|||
|
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.004800 |
|
|||
|
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003589 |
|
|||
|
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.003820 |
|
|||
|
| 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003429 |
|
|||
|
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.005833 |
|
|||
|
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.004374 |
|
|||
|
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.005964 |
|
|||
|
| 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.003554 |
|
|||
|
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.004882 |
|
|||
|
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003704 |
|
|||
|
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004585 |
|
|||
|
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004555 |
|
|||
|
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003416 |
|
|||
|
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003365 |
|
|||
|
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.007927 |
|
|||
|
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.010149 |
|
|||
|
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.004374 |
|
|||
|
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.005964 |
|
|||
|
| 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.003554 |
|
|||
|
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.004882 |
|
|||
|
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003704 |
|
|||
|
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004585 |
|
|||
|
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004555 |
|
|||
|
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003416 |
|
|||
|
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003365 |
|
|||
|
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.007927 |
|
|||
|
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.010149 |
|
|||
|
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003323 |
|
|||
|
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003323 |
|
|||
|
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008676 |
|
|||
|
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003154 |
|
|||
|
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003154 |
|
|||
|
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004784 |
|
|||
|
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004317 |
|
|||
|
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010282 |
|
|||
|
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005139 |
|
|||
|
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003625 |
|
|||
|
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.010198 |
|
|||
|
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004470 |
|
|||
|
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.005532 |
|
|||
|
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.005830 |
|
|||
|
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004146 |
|
|||
|
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003323 |
|
|||
|
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003323 |
|
|||
|
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003154 |
|
|||
|
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008676 |
|
|||
|
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003154 |
|
|||
|
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004784 |
|
|||
|
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004317 |
|
|||
|
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010282 |
|
|||
|
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005139 |
|
|||
|
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003625 |
|
|||
|
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.010198 |
|
|||
|
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004470 |
|
|||
|
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.005532 |
|
|||
|
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.005830 |
|
|||
|
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004146 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199378
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003153
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6591 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3691 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0973 % / 99.5336 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0609
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.035525 |
|
|||
|
| 3 7 | 1 1 | 90 | | -0.035525 |
|
|||
|
| 6 2 | 1 1 | 43 | | -0.019881 |
|
|||
|
| 7 3 | 1 1 | 50 | | 0.019881 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.694117 |
|
|||
|
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.694117 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012151
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199631
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7347 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.7457 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0940 % / 99.1604 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0867
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | -0.036493 |
|
|||
|
| 3 7 | 1 1 | 90 | | -0.036493 |
|
|||
|
| 5 1 | 1 2 | 15 | | -0.018358 |
|
|||
|
| 5 1 | 1 3 | 29 | | -0.056709 |
|
|||
|
| 6 2 | 1 1 | 43 | | 0.019553 |
|
|||
|
| 7 3 | 1 1 | 50 | | 0.019553 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.692728 |
|
|||
|
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.692728 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.017270
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199253
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.465215
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.294385 8.010635
|
|||
|
2 0.465274 12.660761
|
|||
|
|
|||
|
Converged root to diff. -0.000060 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -198.866815353820783
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.0106 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3786 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1232 % / 0.4982 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.6466
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 29 | | 0.981166 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.004002 |
|
|||
|
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.010209 |
|
|||
|
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.012414 |
|
|||
|
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.008824 |
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.005836 |
|
|||
|
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004189 |
|
|||
|
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.003466 |
|
|||
|
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008913 |
|
|||
|
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008913 |
|
|||
|
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003500 |
|
|||
|
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.014464 |
|
|||
|
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.004443 |
|
|||
|
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.004096 |
|
|||
|
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.004096 |
|
|||
|
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.014589 |
|
|||
|
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.006307 |
|
|||
|
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.005280 |
|
|||
|
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006545 |
|
|||
|
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006545 |
|
|||
|
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.009885 |
|
|||
|
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005635 |
|
|||
|
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.003466 |
|
|||
|
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.003466 |
|
|||
|
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.011265 |
|
|||
|
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.009895 |
|
|||
|
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.006082 |
|
|||
|
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | 0.003236 |
|
|||
|
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.008005 |
|
|||
|
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004699 |
|
|||
|
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004760 |
|
|||
|
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.003921 |
|
|||
|
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.005702 |
|
|||
|
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.007061 |
|
|||
|
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.003295 |
|
|||
|
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.003812 |
|
|||
|
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003984 |
|
|||
|
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.006848 |
|
|||
|
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003984 |
|
|||
|
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.006848 |
|
|||
|
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004760 |
|
|||
|
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.003921 |
|
|||
|
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004040 |
|
|||
|
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.005702 |
|
|||
|
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.007061 |
|
|||
|
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.003295 |
|
|||
|
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.003812 |
|
|||
|
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005712 |
|
|||
|
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.004330 |
|
|||
|
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.006922 |
|
|||
|
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005411 |
|
|||
|
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.003796 |
|
|||
|
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.004800 |
|
|||
|
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003589 |
|
|||
|
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005411 |
|
|||
|
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.003796 |
|
|||
|
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.004800 |
|
|||
|
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003589 |
|
|||
|
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.003820 |
|
|||
|
| 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003429 |
|
|||
|
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.005833 |
|
|||
|
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.004374 |
|
|||
|
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.005964 |
|
|||
|
| 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.003554 |
|
|||
|
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.004882 |
|
|||
|
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003704 |
|
|||
|
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004585 |
|
|||
|
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004555 |
|
|||
|
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003416 |
|
|||
|
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003365 |
|
|||
|
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.007927 |
|
|||
|
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.010149 |
|
|||
|
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.004374 |
|
|||
|
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.005964 |
|
|||
|
| 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.003554 |
|
|||
|
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.004882 |
|
|||
|
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003704 |
|
|||
|
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004585 |
|
|||
|
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004555 |
|
|||
|
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003416 |
|
|||
|
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003365 |
|
|||
|
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.007927 |
|
|||
|
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.010149 |
|
|||
|
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003323 |
|
|||
|
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003323 |
|
|||
|
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008676 |
|
|||
|
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003154 |
|
|||
|
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003154 |
|
|||
|
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004784 |
|
|||
|
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004317 |
|
|||
|
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010282 |
|
|||
|
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005139 |
|
|||
|
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003625 |
|
|||
|
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.010198 |
|
|||
|
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004470 |
|
|||
|
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.005532 |
|
|||
|
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.005830 |
|
|||
|
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004146 |
|
|||
|
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003323 |
|
|||
|
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003323 |
|
|||
|
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003154 |
|
|||
|
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008676 |
|
|||
|
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003154 |
|
|||
|
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004784 |
|
|||
|
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004317 |
|
|||
|
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010282 |
|
|||
|
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005139 |
|
|||
|
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003625 |
|
|||
|
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.010198 |
|
|||
|
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004470 |
|
|||
|
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.005532 |
|
|||
|
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.005830 |
|
|||
|
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004146 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199378
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003153
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6608 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3691 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0973 % / 99.5336 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0609
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.035525 |
|
|||
|
| 3 7 | 1 1 | 90 | | -0.035525 |
|
|||
|
| 6 2 | 1 1 | 43 | | -0.019881 |
|
|||
|
| 7 3 | 1 1 | 50 | | 0.019881 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.694117 |
|
|||
|
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.694117 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012151
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199631
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.294385
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.294621 8.017047
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.294621
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.294621 8.017041
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -199.037468931164511
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.0170 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3805 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1230 % / 0.4966 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.6652
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 3 | 29 | | 0.981170 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.004001 |
|
|||
|
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.010187 |
|
|||
|
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.012386 |
|
|||
|
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | 0.008818 |
|
|||
|
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.005832 |
|
|||
|
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004185 |
|
|||
|
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | 0.003465 |
|
|||
|
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008902 |
|
|||
|
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008902 |
|
|||
|
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.003494 |
|
|||
|
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | 0.014448 |
|
|||
|
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.004433 |
|
|||
|
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.004094 |
|
|||
|
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.004094 |
|
|||
|
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.014531 |
|
|||
|
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.006292 |
|
|||
|
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | -0.005279 |
|
|||
|
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.006529 |
|
|||
|
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.006529 |
|
|||
|
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.009871 |
|
|||
|
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005626 |
|
|||
|
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | 0.003460 |
|
|||
|
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | 0.003460 |
|
|||
|
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | 0.011247 |
|
|||
|
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.009889 |
|
|||
|
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.006078 |
|
|||
|
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | 0.003234 |
|
|||
|
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.007990 |
|
|||
|
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.004693 |
|
|||
|
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004744 |
|
|||
|
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.003915 |
|
|||
|
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.005686 |
|
|||
|
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.007042 |
|
|||
|
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | -0.003288 |
|
|||
|
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | 0.003805 |
|
|||
|
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003983 |
|
|||
|
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.006846 |
|
|||
|
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003983 |
|
|||
|
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.006846 |
|
|||
|
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004744 |
|
|||
|
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.003915 |
|
|||
|
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004035 |
|
|||
|
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.005686 |
|
|||
|
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.007042 |
|
|||
|
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | -0.003288 |
|
|||
|
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | 0.003805 |
|
|||
|
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | 0.005713 |
|
|||
|
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.004328 |
|
|||
|
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.006905 |
|
|||
|
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005410 |
|
|||
|
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.003789 |
|
|||
|
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.004798 |
|
|||
|
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003593 |
|
|||
|
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005410 |
|
|||
|
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.003789 |
|
|||
|
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.004798 |
|
|||
|
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003593 |
|
|||
|
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.003820 |
|
|||
|
| 1 5 5 5 | 1 2 1 2 | 57 69 | (-) 6585 | -0.003431 |
|
|||
|
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.005832 |
|
|||
|
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.004364 |
|
|||
|
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.005958 |
|
|||
|
| 6 6 2 6 | 2 1 1 1 | 44 82 | (+) 7820 | -0.003553 |
|
|||
|
| 6 6 2 6 | 2 1 1 1 | 44 82 | (-) 7820 | -0.004885 |
|
|||
|
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003704 |
|
|||
|
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004589 |
|
|||
|
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | 0.004552 |
|
|||
|
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | 0.003414 |
|
|||
|
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003364 |
|
|||
|
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.007911 |
|
|||
|
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.010136 |
|
|||
|
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.004364 |
|
|||
|
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.005958 |
|
|||
|
| 5 7 1 7 | 9 1 3 1 | 37 89 | (+) 8485 | -0.003553 |
|
|||
|
| 5 7 1 7 | 9 1 3 1 | 37 89 | (-) 8485 | -0.004885 |
|
|||
|
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003704 |
|
|||
|
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004589 |
|
|||
|
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | 0.004552 |
|
|||
|
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | 0.003414 |
|
|||
|
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003364 |
|
|||
|
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.007911 |
|
|||
|
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.010136 |
|
|||
|
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003322 |
|
|||
|
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003322 |
|
|||
|
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008647 |
|
|||
|
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003153 |
|
|||
|
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003153 |
|
|||
|
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004777 |
|
|||
|
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004313 |
|
|||
|
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010247 |
|
|||
|
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005126 |
|
|||
|
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003624 |
|
|||
|
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.010130 |
|
|||
|
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004439 |
|
|||
|
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.005517 |
|
|||
|
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.005822 |
|
|||
|
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004142 |
|
|||
|
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003322 |
|
|||
|
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003322 |
|
|||
|
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003153 |
|
|||
|
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008647 |
|
|||
|
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003153 |
|
|||
|
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004777 |
|
|||
|
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004313 |
|
|||
|
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010247 |
|
|||
|
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005126 |
|
|||
|
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003624 |
|
|||
|
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.010130 |
|
|||
|
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004439 |
|
|||
|
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.005517 |
|
|||
|
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.005822 |
|
|||
|
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004142 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199379
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003148
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.880370
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3096784814 8.4267801399
|
|||
|
2 0.7354318800 20.0121194471
|
|||
|
3 0.8588088565 23.3693777565
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -199.022411285521173
|
|||
|
@@ 6 2 -198.596657886948407
|
|||
|
@@ 6 3 -198.473280910478053
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.4268 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 82.0385 %
|
|||
|
|
|||
|
Double Excitation Contribution : 17.9615 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.1372
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 22 | | 0.896762 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.377043 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
Printed all single excitations greater than 0.181150
|
|||
|
|
|||
|
Printed all double excitations greater than 0.084762
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.0121 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 13.2171 %
|
|||
|
|
|||
|
Double Excitation Contribution : 86.7829 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3903
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 54 | | -0.084058 |
|
|||
|
| 5 2 | 1 1 | 22 | | 0.344418 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.889597 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9576
|
|||
|
|
|||
|
Printed all single excitations greater than 0.072711
|
|||
|
|
|||
|
Printed all double excitations greater than 0.186315
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3694 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.3521 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.6479 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7473
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.956625 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.141776 |
|
|||
|
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.066389 |
|
|||
|
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.061106 |
|
|||
|
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.056108 |
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.058178 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9746
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193238
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051567
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.858809
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.309766 8.429156
|
|||
|
2 0.736056 20.029090
|
|||
|
3 0.858794 23.368966
|
|||
|
|
|||
|
Converged root to diff. 0.000015 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -198.473296058702999
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.4292 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 82.0797 %
|
|||
|
|
|||
|
Double Excitation Contribution : 17.9203 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.1402
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 22 | | 0.896991 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.376525 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
Printed all single excitations greater than 0.181196
|
|||
|
|
|||
|
Printed all double excitations greater than 0.084665
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.0291 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 13.2019 %
|
|||
|
|
|||
|
Double Excitation Contribution : 86.7981 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3900
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 54 | | -0.084176 |
|
|||
|
| 5 2 | 1 1 | 22 | | 0.344158 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.889637 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9576
|
|||
|
|
|||
|
Printed all single excitations greater than 0.072669
|
|||
|
|
|||
|
Printed all double excitations greater than 0.186331
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3690 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.3630 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.6370 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7506
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.956688 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.141609 |
|
|||
|
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.066291 |
|
|||
|
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.061044 |
|
|||
|
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.056039 |
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.058133 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9747
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193249
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051525
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.736056
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.310251 8.442363
|
|||
|
2 0.739491 20.122563
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.739491
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.310239 8.442022
|
|||
|
2 0.739396 20.120000
|
|||
|
|
|||
|
Converged root to diff. 0.000094 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -198.592693340283461
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.4420 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 82.2995 %
|
|||
|
|
|||
|
Double Excitation Contribution : 17.7005 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.1563
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 22 | | 0.898213 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.373772 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9729
|
|||
|
|
|||
|
Printed all single excitations greater than 0.181438
|
|||
|
|
|||
|
Printed all double excitations greater than 0.084144
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.1200 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 13.1250 %
|
|||
|
|
|||
|
Double Excitation Contribution : 86.8750 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3887
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 54 | | -0.085112 |
|
|||
|
| 5 2 | 1 1 | 22 | | 0.342708 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.889809 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9573
|
|||
|
|
|||
|
Printed all single excitations greater than 0.072457
|
|||
|
|
|||
|
Printed all double excitations greater than 0.186414
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.310239
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.311778 8.483911
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.311778
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.311773 8.483779
|
|||
|
|
|||
|
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -199.020316613628950
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.4838 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 82.9698 %
|
|||
|
|
|||
|
Double Excitation Contribution : 17.0302 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2072
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 22 | | 0.901927 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.365251 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9731
|
|||
|
|
|||
|
Printed all single excitations greater than 0.182176
|
|||
|
|
|||
|
Printed all double excitations greater than 0.082535
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.837642
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2878558728 7.8329567525
|
|||
|
2 0.6566381860 17.8680339661
|
|||
|
3 0.8360991120 22.7514141749
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -199.044233894132333
|
|||
|
@@ 6 2 -198.675451580960839
|
|||
|
@@ 6 3 -198.495990654930722
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8330 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5578 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1686 % / 3.2736 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2964
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 22 | | 0.970795 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.155449 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196528
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037106
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.8680 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 24.9015 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.1488 % / 72.9497 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5758
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 54 | | -0.150896 |
|
|||
|
| 5 2 | 1 1 | 22 | | 0.456251 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.818696 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9493
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.099803
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.173319
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7514 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8630 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5844 % / 1.5527 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7671
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.970329 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.069338 |
|
|||
|
| 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | -0.030003 |
|
|||
|
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.053439 |
|
|||
|
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.029614 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9752
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197851
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029237
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.836099
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.287857 7.832993
|
|||
|
2 0.656685 17.869301
|
|||
|
3 0.836093 22.751245
|
|||
|
|
|||
|
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -198.495996855276246
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8330 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5583 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1686 % / 3.2731 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2968
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 22 | | 0.970797 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.155431 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196528
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037103
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.8693 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 24.9009 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.1488 % / 72.9504 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5758
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 54 | | -0.150896 |
|
|||
|
| 5 2 | 1 1 | 22 | | 0.456244 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.818700 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9493
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.099802
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.173320
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7512 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8630 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5844 % / 1.5527 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7671
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.970328 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.069338 |
|
|||
|
| 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | -0.030004 |
|
|||
|
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.053439 |
|
|||
|
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.029614 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9752
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197851
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029237
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.656685
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.288329 7.845843
|
|||
|
2 0.662040 18.015028
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.662040
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.288321 7.845604
|
|||
|
2 0.661888 18.010879
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.661888
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.288321 7.845608
|
|||
|
2 0.661892 18.010994
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -198.670197888168502
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8456 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6293 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1684 % / 3.2024 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3542
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 22 | | 0.971189 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.153319 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196600
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036719
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.0110 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 24.7716 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.1525 % / 73.0759 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5738
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 54 | | -0.153489 |
|
|||
|
| 5 2 | 1 1 | 22 | | 0.453675 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.819040 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9488
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.099542
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.173469
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.288321
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.289215 7.869939
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.289215
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.289215 7.869949
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -199.042874462309896
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8699 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7550 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1683 % / 3.0768 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4604
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 22 | | 0.971880 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.149493 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196728
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036028
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.880370
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3096784814 8.4267801399
|
|||
|
2 0.7354318800 20.0121194471
|
|||
|
3 0.8588088565 23.3693777565
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -199.022411285521173
|
|||
|
@@ 7 2 -198.596657886948407
|
|||
|
@@ 7 3 -198.473280910478053
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.4268 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 82.0385 %
|
|||
|
|
|||
|
Double Excitation Contribution : 17.9615 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.1372
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 25 | | 0.896762 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.377043 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
Printed all single excitations greater than 0.181150
|
|||
|
|
|||
|
Printed all double excitations greater than 0.084762
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.0121 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 13.2171 %
|
|||
|
|
|||
|
Double Excitation Contribution : 86.7829 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3903
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 57 | | -0.084058 |
|
|||
|
| 5 3 | 1 1 | 25 | | 0.344418 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.889597 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9576
|
|||
|
|
|||
|
Printed all single excitations greater than 0.072711
|
|||
|
|
|||
|
Printed all double excitations greater than 0.186315
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3694 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.3521 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.6479 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7473
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.956625 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.141776 |
|
|||
|
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.066389 |
|
|||
|
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.061106 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.058178 |
|
|||
|
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.056108 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9746
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193238
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051567
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.858809
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.309766 8.429156
|
|||
|
2 0.736056 20.029090
|
|||
|
3 0.858794 23.368966
|
|||
|
|
|||
|
Converged root to diff. 0.000015 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -198.473296058702999
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.4292 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 82.0797 %
|
|||
|
|
|||
|
Double Excitation Contribution : 17.9203 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.1402
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 25 | | 0.896991 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.376525 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
Printed all single excitations greater than 0.181196
|
|||
|
|
|||
|
Printed all double excitations greater than 0.084665
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.0291 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 13.2019 %
|
|||
|
|
|||
|
Double Excitation Contribution : 86.7981 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3900
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 57 | | -0.084176 |
|
|||
|
| 5 3 | 1 1 | 25 | | 0.344158 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.889637 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9576
|
|||
|
|
|||
|
Printed all single excitations greater than 0.072669
|
|||
|
|
|||
|
Printed all double excitations greater than 0.186331
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3690 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.3630 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.6370 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7506
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.956688 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.141609 |
|
|||
|
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.066291 |
|
|||
|
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.061044 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.058133 |
|
|||
|
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.056039 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9747
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193249
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051525
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.736056
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.310251 8.442363
|
|||
|
2 0.739491 20.122563
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.739491
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.310239 8.442022
|
|||
|
2 0.739396 20.120000
|
|||
|
|
|||
|
Converged root to diff. 0.000094 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -198.592693340283461
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.4420 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 82.2995 %
|
|||
|
|
|||
|
Double Excitation Contribution : 17.7005 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.1563
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 25 | | 0.898213 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.373772 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9729
|
|||
|
|
|||
|
Printed all single excitations greater than 0.181438
|
|||
|
|
|||
|
Printed all double excitations greater than 0.084144
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.1200 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 13.1250 %
|
|||
|
|
|||
|
Double Excitation Contribution : 86.8750 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3887
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 57 | | -0.085112 |
|
|||
|
| 5 3 | 1 1 | 25 | | 0.342708 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.889809 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9573
|
|||
|
|
|||
|
Printed all single excitations greater than 0.072457
|
|||
|
|
|||
|
Printed all double excitations greater than 0.186414
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.310239
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.311778 8.483911
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.311778
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.311773 8.483779
|
|||
|
|
|||
|
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -199.020316613628950
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.4838 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 82.9698 %
|
|||
|
|
|||
|
Double Excitation Contribution : 17.0302 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2072
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 25 | | 0.901927 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.365251 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9731
|
|||
|
|
|||
|
Printed all single excitations greater than 0.182176
|
|||
|
|
|||
|
Printed all double excitations greater than 0.082535
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.837642
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2878558728 7.8329567525
|
|||
|
2 0.6566381860 17.8680339661
|
|||
|
3 0.8360991120 22.7514141749
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -199.044233894132333
|
|||
|
@@ 7 2 -198.675451580960868
|
|||
|
@@ 7 3 -198.495990654930722
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8330 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5578 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1686 % / 3.2736 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2964
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 25 | | 0.970795 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.155449 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196528
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037106
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.8680 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 24.9015 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.1488 % / 72.9497 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5758
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 57 | | -0.150896 |
|
|||
|
| 5 3 | 1 1 | 25 | | 0.456251 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.818696 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9493
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.099803
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.173319
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7514 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8630 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5844 % / 1.5527 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7671
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.970329 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.069338 |
|
|||
|
| 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | -0.030003 |
|
|||
|
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.053439 |
|
|||
|
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.029614 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9752
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197851
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029237
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.836099
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.287857 7.832993
|
|||
|
2 0.656685 17.869301
|
|||
|
3 0.836093 22.751245
|
|||
|
|
|||
|
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -198.495996855276246
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8330 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5583 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1686 % / 3.2731 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2968
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 25 | | 0.970797 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.155431 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196528
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037103
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.8693 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 24.9009 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.1488 % / 72.9504 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5758
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 57 | | -0.150896 |
|
|||
|
| 5 3 | 1 1 | 25 | | 0.456244 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.818700 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9493
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.099802
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.173320
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7512 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8630 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5844 % / 1.5527 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7671
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.970328 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.069338 |
|
|||
|
| 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | -0.030004 |
|
|||
|
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.053439 |
|
|||
|
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.029614 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9752
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197851
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029237
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.656685
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.288329 7.845843
|
|||
|
2 0.662040 18.015028
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.662040
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.288321 7.845604
|
|||
|
2 0.661888 18.010879
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.661888
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.288321 7.845608
|
|||
|
2 0.661892 18.010994
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -198.670197888168502
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8456 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6293 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1684 % / 3.2024 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3542
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 25 | | 0.971189 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.153319 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196600
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036719
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.0110 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 24.7716 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.1525 % / 73.0759 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5738
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 57 | | -0.153489 |
|
|||
|
| 5 3 | 1 1 | 25 | | 0.453675 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.819040 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9488
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.099542
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.173469
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.288321
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.289215 7.869939
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.289215
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.289215 7.869949
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -199.042874462309896
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8699 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7550 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1683 % / 3.0768 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4604
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 25 | | 0.971880 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.149493 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196728
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036028
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 17504
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.982557
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4497697790 12.2388582616
|
|||
|
2 0.7794820349 21.2107851356
|
|||
|
3 0.9812392925 26.7008793891
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.882319987983976
|
|||
|
@@ 8 2 -198.552607732087779
|
|||
|
@@ 8 3 -198.350850474495132
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2389 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0835 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9165 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0289
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.016620 |
|
|||
|
| 3 6 | 1 1 | 30 | | -0.016620 |
|
|||
|
| 6 3 | 1 1 | 17 | | -0.009831 |
|
|||
|
| 7 2 | 1 1 | 10 | | 0.009831 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.695519 |
|
|||
|
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.695519 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005779
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199916
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.2108 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4091 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5909 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0641
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | -0.040507 |
|
|||
|
| 3 6 | 1 1 | 30 | | -0.040507 |
|
|||
|
| 6 3 | 1 1 | 17 | | -0.018026 |
|
|||
|
| 7 2 | 1 1 | 10 | | -0.018026 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.689156 |
|
|||
|
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.689156 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012792
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199590
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.7009 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3261 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6739 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0773
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | -0.680738 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.680738 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.101631 |
|
|||
|
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.101631 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194243
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047640
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.981239
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.449804 12.239790
|
|||
|
2 0.779577 21.213373
|
|||
|
3 0.981237 26.700815
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -198.350852835691313
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2398 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0835 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9165 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0289
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.016623 |
|
|||
|
| 3 6 | 1 1 | 30 | | -0.016623 |
|
|||
|
| 6 3 | 1 1 | 17 | | -0.009831 |
|
|||
|
| 7 2 | 1 1 | 10 | | 0.009831 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.695519 |
|
|||
|
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.695519 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005779
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199916
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.2134 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4091 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5909 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0641
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | -0.040507 |
|
|||
|
| 3 6 | 1 1 | 30 | | -0.040507 |
|
|||
|
| 6 3 | 1 1 | 17 | | -0.018026 |
|
|||
|
| 7 2 | 1 1 | 10 | | -0.018026 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.689156 |
|
|||
|
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.689156 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012792
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199590
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.7008 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3261 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6739 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0773
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | -0.680738 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.680738 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.101631 |
|
|||
|
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.101631 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194243
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047640
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.779577
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.454836 12.376724
|
|||
|
2 0.793158 21.582932
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.793158
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.454510 12.367842
|
|||
|
2 0.792299 21.559561
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.792299
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.454531 12.368405
|
|||
|
2 0.792354 21.561047
|
|||
|
|
|||
|
Converged root to diff. -0.000055 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -198.539735828109542
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3684 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0860 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9140 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0293
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.016934 |
|
|||
|
| 3 6 | 1 1 | 30 | | -0.016934 |
|
|||
|
| 6 3 | 1 1 | 17 | | -0.009931 |
|
|||
|
| 7 2 | 1 1 | 10 | | 0.009931 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.695473 |
|
|||
|
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.695473 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005865
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199914
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.5610 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4850 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5150 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0698
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | -0.044518 |
|
|||
|
| 3 6 | 1 1 | 30 | | -0.044518 |
|
|||
|
| 6 3 | 1 1 | 17 | | -0.019023 |
|
|||
|
| 7 2 | 1 1 | 10 | | -0.019023 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.688165 |
|
|||
|
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.688165 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013929
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199514
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.454531
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.462175 12.576428
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.462175
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.462012 12.571996
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.462012
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.462016 12.572091
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 1 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -198.870073911131840
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5721 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0900 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9100 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0300
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.017419 |
|
|||
|
| 3 6 | 1 1 | 30 | | -0.017419 |
|
|||
|
| 6 3 | 1 1 | 17 | | -0.010091 |
|
|||
|
| 7 2 | 1 1 | 10 | | 0.010091 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.695408 |
|
|||
|
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.695408 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006001
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199910
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 34965
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.957036
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4538453183 12.3497593293
|
|||
|
2 0.6906052728 18.7923254144
|
|||
|
3 0.9561456682 26.0180471386
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -198.878244448613771
|
|||
|
@@ 8 2 -198.641484494201535
|
|||
|
@@ 8 3 -198.375944098736881
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3498 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3445 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0982 % / 99.5574 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0588
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | -0.034037 |
|
|||
|
| 3 6 | 1 1 | 30 | | -0.034037 |
|
|||
|
| 6 3 | 1 1 | 17 | | 0.019417 |
|
|||
|
| 7 2 | 1 1 | 10 | | 0.019417 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.694279 |
|
|||
|
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.694279 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011738
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199655
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7923 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.8379 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1146 % / 99.0475 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0919
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | -0.055298 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.055298 |
|
|||
|
| 6 3 | 1 1 | 17 | | -0.029230 |
|
|||
|
| 7 2 | 1 1 | 10 | | 0.029230 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.687941 |
|
|||
|
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.687941 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9769
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.018307
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199160
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.0180 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1462 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4993 % / 1.3545 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2762
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.688662 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.688662 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.050108 |
|
|||
|
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.050108 |
|
|||
|
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.037669 |
|
|||
|
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.037669 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198138
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027231
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.956146
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.453868 12.350375
|
|||
|
2 0.690671 18.794106
|
|||
|
3 0.956143 26.017971
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -198.375946913577565
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3504 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3445 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0982 % / 99.5573 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0588
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | -0.034040 |
|
|||
|
| 3 6 | 1 1 | 30 | | -0.034040 |
|
|||
|
| 6 3 | 1 1 | 17 | | 0.019416 |
|
|||
|
| 7 2 | 1 1 | 10 | | 0.019416 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.694278 |
|
|||
|
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.694278 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011739
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199655
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7941 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.8379 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1146 % / 99.0475 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0919
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | -0.055298 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.055298 |
|
|||
|
| 6 3 | 1 1 | 17 | | -0.029230 |
|
|||
|
| 7 2 | 1 1 | 10 | | 0.029230 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.687941 |
|
|||
|
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.687941 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9769
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.018307
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199160
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.0180 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1462 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4993 % / 1.3545 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2762
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.688662 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.688662 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.050108 |
|
|||
|
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.050108 |
|
|||
|
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.037669 |
|
|||
|
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.037669 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198138
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027231
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.690671
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.460296 12.525279
|
|||
|
2 0.708704 19.284809
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.708704
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.459879 12.513955
|
|||
|
2 0.707575 19.254103
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.707575
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.459905 12.514662
|
|||
|
2 0.707646 19.256015
|
|||
|
|
|||
|
Converged root to diff. -0.000070 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -198.624444198169840
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5147 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3579 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0976 % / 99.5445 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0599
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | -0.034859 |
|
|||
|
| 3 6 | 1 1 | 30 | | -0.034859 |
|
|||
|
| 6 3 | 1 1 | 17 | | 0.019661 |
|
|||
|
| 7 2 | 1 1 | 10 | | 0.019661 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.694188 |
|
|||
|
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.694188 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011964
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199642
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2560 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.9974 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1145 % / 98.8881 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1004
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | -0.061126 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.061126 |
|
|||
|
| 6 3 | 1 1 | 17 | | -0.031078 |
|
|||
|
| 7 2 | 1 1 | 10 | | 0.031078 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.686458 |
|
|||
|
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.686458 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.019974
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199000
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.459905
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.465387 12.663819
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.465387
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.465271 12.660678
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.465271
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.465274 12.660744
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 1 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -198.866815977033809
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6607 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3695 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0972 % / 99.5333 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0609
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | -0.035549 |
|
|||
|
| 3 6 | 1 1 | 30 | | -0.035549 |
|
|||
|
| 6 3 | 1 1 | 17 | | 0.019882 |
|
|||
|
| 7 2 | 1 1 | 10 | | 0.019882 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.694115 |
|
|||
|
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.694115 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012157
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199630
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.7569237582
|
|||
|
Total MP2 energy: -199.3104188093
|
|||
|
Total CC2 energy: -199.3175866954
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.9983122 | 27.16546 | 219104.195 | 92.15 |
|
|||
|
| ^1Ag | 2 | 1.0955228 | 29.81069 | 240439.453 | 96.14 |
|
|||
|
| ^1Ag | 3 | 1.1081329 | 30.15383 | 243207.052 | 97.16 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.9102322 | 24.76868 | 199772.868 | 98.75 |
|
|||
|
| ^3Ag | 2 | 1.0102318 | 27.48981 | 221720.245 | 99.26 |
|
|||
|
| ^3Ag | 3 | 1.0658615 | 29.00357 | 233929.565 | 99.13 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.1966908 | 5.35223 | 43168.638 | 95.90 |
|
|||
|
| ^1B3u | 2 | 0.9297569 | 25.29997 | 204058.049 | 94.43 |
|
|||
|
| ^1B3u | 3 | 0.9949076 | 27.07281 | 218356.968 | 93.28 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.1478069 | 4.02203 | 32439.868 | 98.84 |
|
|||
|
| ^3B3u | 2 | 0.9058341 | 24.64900 | 198807.606 | 98.43 |
|
|||
|
| ^3B3u | 3 | 0.9719246 | 26.44741 | 213312.793 | 96.87 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.1966908 | 5.35223 | 43168.638 | 95.90 |
|
|||
|
| ^1B2u | 2 | 0.9297569 | 25.29997 | 204058.049 | 94.43 |
|
|||
|
| ^1B2u | 3 | 0.9949076 | 27.07281 | 218356.968 | 93.28 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.1478069 | 4.02203 | 32439.868 | 98.84 |
|
|||
|
| ^3B2u | 2 | 0.9058341 | 24.64900 | 198807.606 | 98.43 |
|
|||
|
| ^3B2u | 3 | 0.9719246 | 26.44741 | 213312.793 | 96.87 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 1.1028380 | 30.00975 | 242044.957 | 97.25 |
|
|||
|
| ^1B1g | 2 | 1.1081323 | 30.15381 | 243206.935 | 96.78 |
|
|||
|
| ^1B1g | 3 | 1.1219723 | 30.53042 | 246244.460 | 91.81 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 1.0658600 | 29.00352 | 233929.219 | 99.13 |
|
|||
|
| ^3B1g | 2 | 1.1033424 | 30.02347 | 242155.660 | 98.97 |
|
|||
|
| ^3B1g | 3 | 1.1214475 | 30.51614 | 246129.285 | 96.33 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.5907348 | 16.07471 | 129651.296 | 96.89 |
|
|||
|
| ^1B1u | 2 | 0.9731432 | 26.48057 | 213580.235 | 95.30 |
|
|||
|
| ^1B1u | 3 | 1.0419492 | 28.35288 | 228681.421 | 93.74 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.3040820 | 8.27449 | 66738.281 | 99.52 |
|
|||
|
| ^3B1u | 2 | 0.9122141 | 24.82261 | 200207.851 | 98.68 |
|
|||
|
| ^3B1u | 3 | 0.9491077 | 25.82653 | 208305.051 | 98.36 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.3398557 | 9.24794 | 74589.699 | 94.49 |
|
|||
|
| ^1B2g | 2 | 0.8478190 | 23.07033 | 186074.768 | 94.92 |
|
|||
|
| ^1B2g | 3 | 1.0614789 | 28.88431 | 232967.694 | 95.56 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.3020918 | 8.22034 | 66301.491 | 98.63 |
|
|||
|
| ^3B2g | 2 | 0.8274459 | 22.51595 | 181603.377 | 98.19 |
|
|||
|
| ^3B2g | 3 | 1.0454815 | 28.44900 | 229456.662 | 98.26 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.3398557 | 9.24794 | 74589.699 | 94.49 |
|
|||
|
| ^1B3g | 2 | 0.8478190 | 23.07033 | 186074.768 | 94.92 |
|
|||
|
| ^1B3g | 3 | 1.0614789 | 28.88431 | 232967.694 | 95.56 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.3020918 | 8.22034 | 66301.491 | 98.63 |
|
|||
|
| ^3B3g | 2 | 0.8274459 | 22.51595 | 181603.377 | 98.19 |
|
|||
|
| ^3B3g | 3 | 1.0454815 | 28.44900 | 229456.662 | 98.26 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.9721033 | 26.45228 | 213352.012 | 95.49 |
|
|||
|
| ^1Au | 2 | 0.9731446 | 26.48061 | 213580.554 | 95.30 |
|
|||
|
| ^1Au | 3 | 1.2548241 | 34.14550 | 275402.045 | 93.46 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.9491082 | 25.82655 | 208305.174 | 98.36 |
|
|||
|
| ^3Au | 2 | 0.9725992 | 26.46577 | 213460.842 | 98.14 |
|
|||
|
| ^3Au | 3 | 1.2402213 | 33.74814 | 272197.118 | 97.14 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -198.3192745169
|
|||
|
2 ^1Ag -198.2220639308
|
|||
|
3 ^1Ag -198.2094538222
|
|||
|
1 ^3Ag -198.4073545262
|
|||
|
2 ^3Ag -198.3073549178
|
|||
|
3 ^3Ag -198.2517251624
|
|||
|
1 ^1B3u -199.1208959052
|
|||
|
2 ^1B3u -198.3878298040
|
|||
|
3 ^1B3u -198.3226791359
|
|||
|
1 ^3B3u -199.1697797786
|
|||
|
2 ^3B3u -198.4117525828
|
|||
|
3 ^3B3u -198.3456620874
|
|||
|
1 ^1B2u -199.1208959052
|
|||
|
2 ^1B2u -198.3878298040
|
|||
|
3 ^1B2u -198.3226791359
|
|||
|
1 ^3B2u -199.1697797786
|
|||
|
2 ^3B2u -198.4117525828
|
|||
|
3 ^3B2u -198.3456620874
|
|||
|
1 ^1B1g -198.2147487133
|
|||
|
2 ^1B1g -198.2094543555
|
|||
|
3 ^1B1g -198.1956143728
|
|||
|
1 ^3B1g -198.2517267385
|
|||
|
2 ^3B1g -198.2142443155
|
|||
|
3 ^3B1g -198.1961391479
|
|||
|
1 ^1B1u -198.7268519210
|
|||
|
2 ^1B1u -198.3444435304
|
|||
|
3 ^1B1u -198.2756374643
|
|||
|
1 ^3B1u -199.0135047097
|
|||
|
2 ^3B1u -198.4053725998
|
|||
|
3 ^3B1u -198.3684790398
|
|||
|
1 ^1B2g -198.9777310154
|
|||
|
2 ^1B2g -198.4697676633
|
|||
|
3 ^1B2g -198.2561077699
|
|||
|
1 ^3B2g -199.0154948717
|
|||
|
2 ^3B2g -198.4901408176
|
|||
|
3 ^3B2g -198.2721052071
|
|||
|
1 ^1B3g -198.9777310154
|
|||
|
2 ^1B3g -198.4697676633
|
|||
|
3 ^1B3g -198.2561077699
|
|||
|
1 ^3B3g -199.0154948717
|
|||
|
2 ^3B3g -198.4901408176
|
|||
|
3 ^3B3g -198.2721052071
|
|||
|
1 ^1Au -198.3454833915
|
|||
|
2 ^1Au -198.3444420811
|
|||
|
3 ^1Au -198.0627626392
|
|||
|
1 ^3Au -198.3684784777
|
|||
|
2 ^3Au -198.3449875258
|
|||
|
3 ^3Au -198.0773653610
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.7569237582
|
|||
|
Total RSTAR energy: -199.3175866954
|
|||
|
Total CCSD energy: -199.3140102240
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.5551516 | 15.10644 | 121841.701 | 0.22 |
|
|||
|
| ^1Ag | 2 | 0.5626064 | 15.30930 | 123477.833 | 0.69 |
|
|||
|
| ^1Ag | 3 | 0.9236691 | 25.13432 | 202721.941 | 70.31 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.8986323 | 24.45303 | 197226.997 | 98.22 |
|
|||
|
| ^3Ag | 2 | 1.0036040 | 27.30945 | 220265.614 | 99.06 |
|
|||
|
| ^3Ag | 3 | 1.0609495 | 28.86990 | 232851.496 | 98.98 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.1928630 | 5.24807 | 42328.538 | 94.10 |
|
|||
|
| ^1B3u | 2 | 0.9393482 | 25.56096 | 206163.092 | 94.22 |
|
|||
|
| ^1B3u | 3 | 1.0029972 | 27.29294 | 220132.444 | 13.52 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.1444920 | 3.93183 | 31712.323 | 98.62 |
|
|||
|
| ^3B3u | 2 | 0.9087235 | 24.72762 | 199441.743 | 98.48 |
|
|||
|
| ^3B3u | 3 | 0.9498292 | 25.84617 | 208463.418 | 24.51 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.1928630 | 5.24807 | 42328.538 | 94.10 |
|
|||
|
| ^1B2u | 2 | 0.9393482 | 25.56096 | 206163.092 | 94.22 |
|
|||
|
| ^1B2u | 3 | 1.0029972 | 27.29294 | 220132.444 | 13.52 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.1444920 | 3.93183 | 31712.323 | 98.62 |
|
|||
|
| ^3B2u | 2 | 0.9087235 | 24.72762 | 199441.743 | 98.48 |
|
|||
|
| ^3B2u | 3 | 0.9498292 | 25.84617 | 208463.418 | 24.51 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.5551527 | 15.10647 | 121841.942 | 0.12 |
|
|||
|
| ^1B1g | 2 | 1.0834618 | 29.48250 | 237792.384 | 43.25 |
|
|||
|
| ^1B1g | 3 | 1.0987765 | 29.89923 | 241153.569 | 96.60 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.5412400 | 14.72789 | 118788.452 | 0.44 |
|
|||
|
| ^3B1g | 2 | 1.0162296 | 27.65301 | 223036.610 | 17.93 |
|
|||
|
| ^3B1g | 3 | 1.0609507 | 28.86994 | 232851.772 | 98.98 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.5874977 | 15.98663 | 128940.849 | 95.35 |
|
|||
|
| ^1B1u | 2 | 0.9809696 | 26.69354 | 215297.943 | 93.04 |
|
|||
|
| ^1B1u | 3 | 1.0359026 | 28.18834 | 227354.340 | 50.53 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.2906930 | 7.91016 | 63799.734 | 99.44 |
|
|||
|
| ^3B1u | 2 | 0.6031356 | 16.41215 | 132372.960 | 0.71 |
|
|||
|
| ^3B1u | 3 | 0.6054367 | 16.47477 | 132877.994 | 0.98 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.3234337 | 8.80108 | 70985.489 | 89.08 |
|
|||
|
| ^1B2g | 2 | 0.8601148 | 23.40491 | 188773.371 | 93.28 |
|
|||
|
| ^1B2g | 3 | 0.8803696 | 23.95608 | 193218.793 | 10.39 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.2947990 | 8.02189 | 64700.899 | 97.93 |
|
|||
|
| ^3B2g | 2 | 0.8081824 | 21.99176 | 177375.541 | 24.50 |
|
|||
|
| ^3B2g | 3 | 0.8376415 | 22.79339 | 183841.062 | 97.11 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.3234337 | 8.80108 | 70985.489 | 89.08 |
|
|||
|
| ^1B3g | 2 | 0.8601148 | 23.40491 | 188773.371 | 93.28 |
|
|||
|
| ^1B3g | 3 | 0.8803696 | 23.95608 | 193218.793 | 10.39 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.2947990 | 8.02189 | 64700.899 | 97.93 |
|
|||
|
| ^3B3g | 2 | 0.8081824 | 21.99176 | 177375.541 | 24.50 |
|
|||
|
| ^3B3g | 3 | 0.8376415 | 22.79339 | 183841.062 | 97.11 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.6001486 | 16.33087 | 131717.394 | 0.17 |
|
|||
|
| ^1Au | 2 | 0.9809685 | 26.69351 | 215297.697 | 93.04 |
|
|||
|
| ^1Au | 3 | 0.9825572 | 26.73674 | 215646.384 | 95.77 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.6031355 | 16.41215 | 132372.930 | 0.71 |
|
|||
|
| ^3Au | 2 | 0.9513727 | 25.88817 | 208802.173 | 51.89 |
|
|||
|
| ^3Au | 3 | 0.9570355 | 26.04226 | 210045.015 | 98.65 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -198.7588585805
|
|||
|
2 ^1Ag -198.7514038141
|
|||
|
3 ^1Ag -198.3903410872
|
|||
|
1 ^3Ag -198.4153778979
|
|||
|
2 ^3Ag -198.3104062336
|
|||
|
3 ^3Ag -198.2530607351
|
|||
|
1 ^1B3u -199.1211472137
|
|||
|
2 ^1B3u -198.3746620493
|
|||
|
3 ^1B3u -198.3110129990
|
|||
|
1 ^3B3u -199.1695182492
|
|||
|
2 ^3B3u -198.4052867726
|
|||
|
3 ^3B3u -198.3641809937
|
|||
|
1 ^1B2u -199.1211472137
|
|||
|
2 ^1B2u -198.3746620493
|
|||
|
3 ^1B2u -198.3110129990
|
|||
|
1 ^3B2u -199.1695182492
|
|||
|
2 ^3B2u -198.4052867726
|
|||
|
3 ^3B2u -198.3641809937
|
|||
|
1 ^1B1g -198.7588574849
|
|||
|
2 ^1B1g -198.2305483920
|
|||
|
3 ^1B1g -198.2152337053
|
|||
|
1 ^3B1g -198.7727702063
|
|||
|
2 ^3B1g -198.2977806472
|
|||
|
3 ^3B1g -198.2530594767
|
|||
|
1 ^1B1u -198.7265124823
|
|||
|
2 ^1B1u -198.3330406051
|
|||
|
3 ^1B1u -198.2781076212
|
|||
|
1 ^3B1u -199.0233172429
|
|||
|
2 ^3B1u -198.7108746331
|
|||
|
3 ^3B1u -198.7085735278
|
|||
|
1 ^1B2g -198.9905765338
|
|||
|
2 ^1B2g -198.4538954511
|
|||
|
3 ^1B2g -198.4336406177
|
|||
|
1 ^3B2g -199.0192112347
|
|||
|
2 ^3B2g -198.5058277861
|
|||
|
3 ^3B2g -198.4763687056
|
|||
|
1 ^1B3g -198.9905765338
|
|||
|
2 ^1B3g -198.4538954511
|
|||
|
3 ^1B3g -198.4336406177
|
|||
|
1 ^3B3g -199.0192112347
|
|||
|
2 ^3B3g -198.5058277861
|
|||
|
3 ^3B3g -198.4763687056
|
|||
|
1 ^1Au -198.7138616141
|
|||
|
2 ^1Au -198.3330417304
|
|||
|
3 ^1Au -198.3314529913
|
|||
|
1 ^3Au -198.7108747709
|
|||
|
2 ^3Au -198.3626375128
|
|||
|
3 ^3Au -198.3569747072
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -198.7569237582
|
|||
|
Total RSTAR energy: -199.3140102240
|
|||
|
Total CC3 energy: -199.3320897670
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.4066405 | 11.06525 | 89247.269 | 0.13 |
|
|||
|
| ^1Ag | 2 | 0.4194911 | 11.41493 | 92067.664 | 0.41 |
|
|||
|
| ^1Ag | 3 | 0.8274526 | 22.51613 | 181604.846 | 37.19 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.8950626 | 24.35589 | 196443.528 | 97.68 |
|
|||
|
| ^3Ag | 2 | 1.0027427 | 27.28602 | 220076.591 | 98.71 |
|
|||
|
| ^3Ag | 3 | 1.0594208 | 28.82831 | 232515.985 | 98.51 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.1903982 | 5.18100 | 41787.565 | 92.30 |
|
|||
|
| ^1B3u | 2 | 0.8534550 | 23.22369 | 187311.720 | 4.88 |
|
|||
|
| ^1B3u | 3 | 0.9360068 | 25.47004 | 205429.737 | 92.26 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.1442420 | 3.92502 | 31657.449 | 98.27 |
|
|||
|
| ^3B3u | 2 | 0.8013367 | 21.80548 | 175873.086 | 10.35 |
|
|||
|
| ^3B3u | 3 | 0.9050918 | 24.62880 | 198644.696 | 97.81 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.1903982 | 5.18100 | 41787.565 | 92.30 |
|
|||
|
| ^1B2u | 2 | 0.8534550 | 23.22369 | 187311.720 | 4.88 |
|
|||
|
| ^1B2u | 3 | 0.9360068 | 25.47004 | 205429.737 | 92.26 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.1442420 | 3.92502 | 31657.449 | 98.27 |
|
|||
|
| ^3B2u | 2 | 0.8013367 | 21.80548 | 175873.086 | 10.35 |
|
|||
|
| ^3B2u | 3 | 0.9050918 | 24.62880 | 198644.696 | 97.81 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.4066397 | 11.06523 | 89247.088 | 0.07 |
|
|||
|
| ^1B1g | 2 | 0.8551346 | 23.26940 | 187680.355 | 0.41 |
|
|||
|
| ^1B1g | 3 | 1.0973800 | 29.86123 | 240847.075 | 93.46 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.3871470 | 10.53481 | 84968.939 | 0.25 |
|
|||
|
| ^3B1g | 2 | 0.7855275 | 21.37529 | 172403.362 | 1.06 |
|
|||
|
| ^3B1g | 3 | 1.0594208 | 28.82831 | 232515.982 | 98.51 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.5763498 | 15.68328 | 126494.163 | 94.22 |
|
|||
|
| ^1B1u | 2 | 0.7923514 | 21.56098 | 173901.027 | 0.48 |
|
|||
|
| ^1B1u | 3 | 0.8451290 | 22.99713 | 185484.384 | 5.39 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.2946208 | 8.01704 | 64661.799 | 99.38 |
|
|||
|
| ^3B1u | 2 | 0.4652744 | 12.66076 | 102115.929 | 0.37 |
|
|||
|
| ^3B1u | 3 | 0.4679910 | 12.73468 | 102712.151 | 0.75 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.3117732 | 8.48378 | 68426.297 | 82.97 |
|
|||
|
| ^1B2g | 2 | 0.7393964 | 20.12000 | 162278.757 | 13.12 |
|
|||
|
| ^1B2g | 3 | 0.8587937 | 23.36897 | 188483.431 | 93.36 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.2892153 | 7.86995 | 63475.422 | 96.75 |
|
|||
|
| ^3B2g | 2 | 0.6618919 | 18.01099 | 145268.475 | 24.77 |
|
|||
|
| ^3B2g | 3 | 0.8360929 | 22.75125 | 183501.182 | 97.86 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.3117732 | 8.48378 | 68426.297 | 82.97 |
|
|||
|
| ^1B3g | 2 | 0.7393964 | 20.12000 | 162278.757 | 13.12 |
|
|||
|
| ^1B3g | 3 | 0.8587937 | 23.36897 | 188483.431 | 93.36 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.2892153 | 7.86995 | 63475.422 | 96.75 |
|
|||
|
| ^3B3g | 2 | 0.6618919 | 18.01099 | 145268.475 | 24.77 |
|
|||
|
| ^3B3g | 3 | 0.8360929 | 22.75125 | 183501.182 | 97.86 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.4620159 | 12.57209 | 101400.759 | 0.09 |
|
|||
|
| ^1Au | 2 | 0.7923539 | 21.56105 | 173901.587 | 0.49 |
|
|||
|
| ^1Au | 3 | 0.9812369 | 26.70082 | 215356.612 | 94.33 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.4652738 | 12.66074 | 102115.793 | 0.37 |
|
|||
|
| ^3Au | 2 | 0.7076456 | 19.25602 | 155310.249 | 1.00 |
|
|||
|
| ^3Au | 3 | 0.9561429 | 26.01797 | 209849.098 | 98.15 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -198.9254492833
|
|||
|
2 ^1Ag -198.9125986209
|
|||
|
3 ^1Ag -198.5046371976
|
|||
|
1 ^3Ag -198.4370271883
|
|||
|
2 ^3Ag -198.3293470271
|
|||
|
3 ^3Ag -198.2726689798
|
|||
|
1 ^1B3u -199.1416916115
|
|||
|
2 ^1B3u -198.4786347647
|
|||
|
3 ^1B3u -198.3960830061
|
|||
|
1 ^3B3u -199.1878478148
|
|||
|
2 ^3B3u -198.5307530194
|
|||
|
3 ^3B3u -198.4269979282
|
|||
|
1 ^1B2u -199.1416916115
|
|||
|
2 ^1B2u -198.4786347647
|
|||
|
3 ^1B2u -198.3960830061
|
|||
|
1 ^3B2u -199.1878478148
|
|||
|
2 ^3B2u -198.5307530194
|
|||
|
3 ^3B2u -198.4269979282
|
|||
|
1 ^1B1g -198.9254501104
|
|||
|
2 ^1B1g -198.4769551426
|
|||
|
3 ^1B1g -198.2347097383
|
|||
|
1 ^3B1g -198.9449427931
|
|||
|
2 ^3B1g -198.5465622452
|
|||
|
3 ^3B1g -198.2726689914
|
|||
|
1 ^1B1u -198.7557399497
|
|||
|
2 ^1B1u -198.5397383821
|
|||
|
3 ^1B1u -198.4869607235
|
|||
|
1 ^3B1u -199.0374689312
|
|||
|
2 ^3B1u -198.8668153538
|
|||
|
3 ^3B1u -198.8640987694
|
|||
|
1 ^1B2g -199.0203166136
|
|||
|
2 ^1B2g -198.5926933403
|
|||
|
3 ^1B2g -198.4732960587
|
|||
|
1 ^3B2g -199.0428744623
|
|||
|
2 ^3B2g -198.6701978882
|
|||
|
3 ^3B2g -198.4959968553
|
|||
|
1 ^1B3g -199.0203166136
|
|||
|
2 ^1B3g -198.5926933403
|
|||
|
3 ^1B3g -198.4732960587
|
|||
|
1 ^3B3g -199.0428744623
|
|||
|
2 ^3B3g -198.6701978882
|
|||
|
3 ^3B3g -198.4959968553
|
|||
|
1 ^1Au -198.8700739111
|
|||
|
2 ^1Au -198.5397358281
|
|||
|
3 ^1Au -198.3508528357
|
|||
|
1 ^3Au -198.8668159770
|
|||
|
2 ^3Au -198.6244441982
|
|||
|
3 ^3Au -198.3759469136
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 27631.705 5599.641
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 11:42:48 2019
|
|||
|
Host name : nazare086.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 7 hours 40 minutes 32 seconds
|
|||
|
Total wall time used in DALTON: 1 hour 33 minutes 20 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 11:42:48 2019
|
|||
|
Host name : nazare086.cluster
|