16798 lines
721 KiB
Plaintext
16798 lines
721 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 08:26:01 2019
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Host name : nazare014.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/N2/DZ
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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-pVDZ
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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=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 2.200
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: 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: 7.00000
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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 = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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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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7 : 0.00000000 0.00000000 1.10000000 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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|
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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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|
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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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|
N _1 14.003074
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|
N _2 14.003074
|
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|
|
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|
Total mass: 28.006148 amu
|
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|
Natural abundance: 99.261 %
|
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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-pVDZ" from the basis set library.
|
|||
|
|
|||
|
label atoms charge prim cont basis
|
|||
|
----------------------------------------------------------------------
|
|||
|
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 14.0000 54 30
|
|||
|
----------------------------------------------------------------------
|
|||
|
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
|
|||
|
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.1000000000
|
|||
|
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1000000000
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 N z [ 3 - 6 ]/2
|
|||
|
|
|||
|
Symmetry B3u ( 2)
|
|||
|
|
|||
|
2 N x [ 1 + 4 ]/2
|
|||
|
|
|||
|
Symmetry B2u ( 3)
|
|||
|
|
|||
|
3 N y [ 2 + 5 ]/2
|
|||
|
|
|||
|
Symmetry B1u ( 5)
|
|||
|
|
|||
|
4 N z [ 3 + 6 ]/2
|
|||
|
|
|||
|
Symmetry B2g ( 6)
|
|||
|
|
|||
|
5 N x [ 1 - 4 ]/2
|
|||
|
|
|||
|
Symmetry B3g ( 7)
|
|||
|
|
|||
|
6 N y [ 2 - 5 ]/2
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
N _1 N _2
|
|||
|
------ ------
|
|||
|
N _1: 0.000000
|
|||
|
N _2: 1.164190 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
|
|||
|
between atoms 2 and 1, "N _2" and "N _1".
|
|||
|
|
|||
|
Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: N _2 N _1 1.164190
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 9.489449 0.000000 1.000000 0.000000
|
|||
|
IC 9.489449 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 53256.94 MHz ( 1.776460 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 22.272727272727 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
|||
|
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 N s 1 + 2
|
|||
|
2 N s 3 + 4
|
|||
|
3 N s 5 + 6
|
|||
|
4 N pz 11 - 12
|
|||
|
5 N pz 17 - 18
|
|||
|
6 N dxx 19 + 20
|
|||
|
7 N dyy 25 + 26
|
|||
|
8 N dzz 29 + 30
|
|||
|
|
|||
|
|
|||
|
Symmetry B3u( 2)
|
|||
|
|
|||
|
9 N px 7 + 8
|
|||
|
10 N px 13 + 14
|
|||
|
11 N dxz 23 - 24
|
|||
|
|
|||
|
|
|||
|
Symmetry B2u( 3)
|
|||
|
|
|||
|
12 N py 9 + 10
|
|||
|
13 N py 15 + 16
|
|||
|
14 N dyz 27 - 28
|
|||
|
|
|||
|
|
|||
|
Symmetry B1g( 4)
|
|||
|
|
|||
|
15 N dxy 21 + 22
|
|||
|
|
|||
|
|
|||
|
Symmetry B1u( 5)
|
|||
|
|
|||
|
16 N s 1 - 2
|
|||
|
17 N s 3 - 4
|
|||
|
18 N s 5 - 6
|
|||
|
19 N pz 11 + 12
|
|||
|
20 N pz 17 + 18
|
|||
|
21 N dxx 19 - 20
|
|||
|
22 N dyy 25 - 26
|
|||
|
23 N dzz 29 - 30
|
|||
|
|
|||
|
|
|||
|
Symmetry B2g( 6)
|
|||
|
|
|||
|
24 N px 7 - 8
|
|||
|
25 N px 13 - 14
|
|||
|
26 N dxz 23 + 24
|
|||
|
|
|||
|
|
|||
|
Symmetry B3g( 7)
|
|||
|
|
|||
|
27 N py 9 - 10
|
|||
|
28 N py 15 - 16
|
|||
|
29 N dyz 27 + 28
|
|||
|
|
|||
|
|
|||
|
Symmetry Au ( 8)
|
|||
|
|
|||
|
30 N dxy 21 - 22
|
|||
|
|
|||
|
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: 15467 ( 14.3% )
|
|||
|
HERMIT - Megabytes written: 0.179
|
|||
|
|
|||
|
Total CPU time used in HERMIT: 0.06 seconds
|
|||
|
Total wall time used in HERMIT: 0.03 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
|
|||
|
-15.693184 -1.339667 -0.490421
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 2
|
|||
|
-0.636431
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 3
|
|||
|
-0.636431
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 5
|
|||
|
-15.688804 -0.821373 -0.244149
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 6
|
|||
|
-0.380969
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 7
|
|||
|
-0.380969
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 08:26:01 2019
|
|||
|
Host name : nazare014.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 14
|
|||
|
@ Number of electrons in active shells 0
|
|||
|
@ Total charge of the molecule 0
|
|||
|
|
|||
|
@ Spin multiplicity and 2 M_S 1 0
|
|||
|
@ Total number of symmetries 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 30 | 8 3 3 1 8 3 3 1
|
|||
|
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
|||
|
|
|||
|
Maximum number of Fock iterations 0
|
|||
|
Maximum number of DIIS iterations 60
|
|||
|
Maximum number of QC-SCF iterations 60
|
|||
|
Threshold for SCF convergence 1.00D-06
|
|||
|
|
|||
|
|
|||
|
Changes of defaults for CC:
|
|||
|
---------------------------
|
|||
|
|
|||
|
|
|||
|
-Iterative triple excitations included
|
|||
|
-Excitation energies calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***********************************************
|
|||
|
***** DIIS acceleration of SCF iterations *****
|
|||
|
***********************************************
|
|||
|
|
|||
|
C1-DIIS algorithm; max error vectors = 8
|
|||
|
|
|||
|
Automatic occupation of symmetries with 14 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
@ 1 -108.663221801 2.48D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.012799
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -108.926012325 3.59D-01 -2.63D-01 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.002365
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -108.933369721 7.76D-02 -7.36D-03 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.006607
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -108.933831675 1.44D-02 -4.62D-04 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.006045
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -108.933849184 1.58D-03 -1.75D-05 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.006137
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -108.933849385 1.10D-04 -2.01D-07 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.006127
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -108.933849386 1.00D-05 -7.58D-10 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.006128
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -108.933849386 1.15D-06 -1.05D-11 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.006128
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -108.933849386 2.41D-07 -1.14D-13 3 1 1 0 2 0 0 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -108.933849385538 2.41D-07
|
|||
|
- total time used in SIRFCK : 0.00 seconds
|
|||
|
|
|||
|
|
|||
|
*** SCF orbital energy analysis ***
|
|||
|
|
|||
|
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
|||
|
|
|||
|
Number of electrons : 14
|
|||
|
Orbital occupations : 3 1 1 0 2 0 0 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 Ag -15.70812910 -1.42343613 -0.62057671 0.82364261 0.88000956
|
|||
|
1.77959841 2.72381722 3.84386159
|
|||
|
|
|||
|
2 B3u -0.58179576 0.88892462 1.81965949
|
|||
|
|
|||
|
3 B2u -0.58179576 0.88892462 1.81965949
|
|||
|
|
|||
|
4 B1g 1.77959841
|
|||
|
|
|||
|
5 B1u -15.70573395 -0.79569814 0.56668223 1.01917993 1.50652307
|
|||
|
2.25496489 3.15508964 4.14410173
|
|||
|
|
|||
|
6 B2g 0.14132424 1.03684490 2.92100807
|
|||
|
|
|||
|
7 B3g 0.14132424 1.03684490 2.92100807
|
|||
|
|
|||
|
8 Au 2.25496489
|
|||
|
|
|||
|
E(LUMO) : 0.14132424 au (symmetry 7)
|
|||
|
- E(HOMO) : -0.58179576 au (symmetry 3)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.72312000 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.028 0.007
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -108.933849385538
|
|||
|
@ Nuclear repulsion: 22.272727272727
|
|||
|
@ Electronic energy: -131.206576658265
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000240666
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 08:26:01 2019
|
|||
|
Host name : nazare014.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 N :s 0.7071 -0.0039 -0.0121 -0.3316 -0.2703 0.0000 0.2617
|
|||
|
2 N :s 0.0024 0.6630 0.2004 -1.3015 -1.2097 0.0000 0.7202
|
|||
|
3 N :s 0.0004 -0.1786 0.2120 1.4046 1.6730 -0.0000 -0.9062
|
|||
|
4 N :pz -0.0019 -0.2974 0.6718 0.4267 -0.6865 0.0000 -0.5501
|
|||
|
5 N :pz 0.0013 0.0986 -0.0907 -0.8999 0.9124 0.0000 0.7569
|
|||
|
6 N :dxx -0.0007 -0.0054 0.0026 -0.0554 -0.0885 -0.3314 0.3518
|
|||
|
7 N :dyy -0.0007 -0.0054 0.0026 -0.0554 -0.0885 0.3314 0.3518
|
|||
|
8 N :dzz -0.0005 0.0180 -0.0185 -0.1304 -0.0737 0.0000 -0.3250
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 N :s 0.2844
|
|||
|
2 N :s 2.4229
|
|||
|
3 N :s -0.5299
|
|||
|
4 N :pz -0.1753
|
|||
|
5 N :pz 0.0934
|
|||
|
6 N :dxx -0.5013
|
|||
|
7 N :dyy -0.5013
|
|||
|
8 N :dzz -0.5808
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B3u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 N :px 0.6225 -0.9772 0.3767
|
|||
|
2 N :px -0.0167 1.0738 -0.2250
|
|||
|
3 N :dxz -0.0456 0.0999 0.5976
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 N :py 0.6225 -0.9772 0.3767
|
|||
|
2 N :py -0.0167 1.0738 -0.2250
|
|||
|
3 N :dyz -0.0456 0.0999 0.5976
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (B1g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1
|
|||
|
1 N :dxy 0.6627
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 5 (B1u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :s 0.7076 0.0048 0.0214 -0.1627 0.6688 -0.0000 0.0321
|
|||
|
2 N :s 0.0025 0.6728 -0.3682 -0.4203 2.6865 -0.0000 0.2583
|
|||
|
3 N :s -0.0013 0.0489 -2.8493 0.9738 -7.4520 0.0000 2.6890
|
|||
|
4 N :pz -0.0026 0.3005 0.1964 -1.0464 -0.3823 -0.0000 -1.3704
|
|||
|
5 N :pz 0.0018 -0.0390 2.1869 0.7744 2.8629 -0.0000 -0.9485
|
|||
|
6 N :dxx -0.0006 0.0019 0.0009 -0.0071 0.1480 -0.3809 -0.2828
|
|||
|
7 N :dyy -0.0006 0.0019 0.0009 -0.0071 0.1480 0.3809 -0.2828
|
|||
|
8 N :dzz 0.0002 -0.0098 -0.0362 -0.1981 0.0372 -0.0000 0.7666
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 N :s -0.0638
|
|||
|
2 N :s 1.2596
|
|||
|
3 N :s 2.7625
|
|||
|
4 N :pz 0.5181
|
|||
|
5 N :pz -1.3074
|
|||
|
6 N :dxx -0.6369
|
|||
|
7 N :dyy -0.6369
|
|||
|
8 N :dzz -0.6969
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 6 (B2g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 N :px 0.6417 1.0731 -0.2333
|
|||
|
2 N :px 0.3286 -1.6130 -0.3173
|
|||
|
3 N :dxz 0.0131 0.0460 1.0361
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 7 (B3g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 N :py 0.6417 1.0731 -0.2333
|
|||
|
2 N :py 0.3286 -1.6130 -0.3173
|
|||
|
3 N :dyz 0.0131 0.0460 1.0361
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 8 (Au )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1
|
|||
|
1 N :dxy 0.7618
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.07 seconds
|
|||
|
Total wall time used in SIRIUS : 0.02 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 08:26:01 2019
|
|||
|
Host name : nazare014.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 : 31
|
|||
|
Number of t2 amplitudes : 1964
|
|||
|
Total number of amplitudes in ccsd : 1995
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -109.2718267512873354
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -109.2715639186294965
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -109.2780413819925514
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -109.2790041453311005
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -109.2789941398781366
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -109.2789981990139978
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -109.2789988051425638
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -109.2789987973025347
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -109.278998797303
|
|||
|
Final 2-norm of the CC vector function: 4.26800685D-06
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.9338493855
|
|||
|
|
|||
|
Total MP2 energy: -109.2718267513
|
|||
|
|
|||
|
Total CC2 energy: -109.2789987973
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 1995
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 26
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
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 0.9191142380 25.0103706629
|
|||
|
2 1.0190001047 27.7284033592
|
|||
|
3 1.0430388003 28.3825295403
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.359884559309052
|
|||
|
@@ 1 2 -108.259998692593641
|
|||
|
@@ 1 3 -108.235959997024082
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.0104 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.5484 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.4516 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5242
|
|||
|
|
|||
|
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 | 26 | | 0.940817 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 2 1 3 3 | 14 13 | 987 | -0.064377 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.134576 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.134576 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9620
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192404
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054595
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.7284 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7462 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2538 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7443
|
|||
|
|
|||
|
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 | 11 | | 0.903896 |
|
|||
|
| 2 2 | 1 1 | 16 | | 0.234079 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.234079 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 1 | 1 2 2 3 | 30 14 | 1332 | -0.051262 |
|
|||
|
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.091981 |
|
|||
|
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.091981 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195700
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041250
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.3825 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.8467 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.1533 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6027
|
|||
|
|
|||
|
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 | 11 | | 0.266734 |
|
|||
|
| 1 1 | 2 3 | 12 | | 0.815118 |
|
|||
|
| 2 2 | 1 1 | 16 | | -0.303523 |
|
|||
|
| 3 3 | 1 1 | 18 | | -0.303526 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.054626 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.054621 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.075909 |
|
|||
|
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.095560 |
|
|||
|
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.095560 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9746
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192714
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053491
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3959
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 26
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8677672165 23.6131471327
|
|||
|
2 0.9652595241 26.2660477734
|
|||
|
3 0.9959277001 27.1005712922
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.411231580813435
|
|||
|
@@ 1 2 -108.313739273173397
|
|||
|
@@ 1 3 -108.283071097222432
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.6131 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3229 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5325 % / 1.1446 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6568
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 12 | | 0.220166 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.931562 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.038671 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.052357 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.038671 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.052357 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9616
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198316
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025901
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.2660 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4764 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6242 % / 0.8994 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0395
|
|||
|
|
|||
|
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 | 11 | | 0.543889 |
|
|||
|
| 1 1 | 2 3 | 12 | | 0.651973 |
|
|||
|
| 2 2 | 1 1 | 16 | | 0.324924 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.324924 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.027938 |
|
|||
|
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.027631 |
|
|||
|
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.033066 |
|
|||
|
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.027631 |
|
|||
|
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.033066 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9677
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198471
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024687
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.1006 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8531 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7740 % / 1.3729 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7511
|
|||
|
|
|||
|
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 | 11 | | 0.801309 |
|
|||
|
| 1 1 | 2 3 | 12 | | -0.523989 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.228463 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.030697 |
|
|||
|
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.030697 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.036604 |
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.044113 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.036604 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.044113 |
|
|||
|
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.041103 |
|
|||
|
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.041103 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9903
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197841
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029305
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1638
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5177820228 14.0895655595
|
|||
|
2 1.0148350614 27.6150667659
|
|||
|
3 1.0630073429 28.9259012267
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.761216774498436
|
|||
|
@@ 2 2 -108.264163735888090
|
|||
|
@@ 2 3 -108.215991454366176
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0896 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7562 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2438 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3362
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.950409 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.069554 |
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.171879 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.137806 |
|
|||
|
| 2 5 5 1 | 2 5 1 2 | 18 11 | 938 | -0.065432 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9803
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191579
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057424
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.6151 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.4625 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.5375 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7810
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 5 | | 0.963879 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.079777 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.069349 |
|
|||
|
| 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.087832 |
|
|||
|
| 2 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.073290 |
|
|||
|
| 6 1 1 5 | 3 3 2 2 | 6 32 | 1346 | -0.053100 |
|
|||
|
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.092290 |
|
|||
|
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.092151 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9865
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193352
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051137
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.9259 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0949 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.9051 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1756
|
|||
|
|
|||
|
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 | 7 | | 0.977806 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.048754 |
|
|||
|
| 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | -0.029617 |
|
|||
|
| 2 5 1 5 | 1 2 2 2 | 3 27 | 471 | 0.030008 |
|
|||
|
| 2 1 3 3 | 2 1 1 1 | 7 8 | 628 | -0.028137 |
|
|||
|
| 5 6 2 2 | 4 2 1 1 | 13 20 | 1113 | 0.034858 |
|
|||
|
| 8 6 3 2 | 1 2 1 1 | 16 20 | 1116 | 0.030419 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9814
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198086
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027605
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3258
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4170778828 11.3492665145
|
|||
|
2 0.9901307084 26.9428271232
|
|||
|
3 1.0202538911 27.7625206233
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.861920914498569
|
|||
|
@@ 2 2 -108.288868088944014
|
|||
|
@@ 2 3 -108.258744906170861
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3493 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3128 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4356 % / 1.2516 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6334
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.983096 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.045939 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.045863 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.061612 |
|
|||
|
| 2 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | 0.030795 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9876
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198306
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025979
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.9428 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1299 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5838 % / 1.2863 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2439
|
|||
|
|
|||
|
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 | 7 | | -0.395098 |
|
|||
|
| 1 2 | 2 1 | 8 | | -0.224380 |
|
|||
|
| 2 1 | 1 3 | 5 | | -0.873317 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 5 5 | 1 2 1 2 | 13 27 | (+) 481 | 0.036655 |
|
|||
|
| 2 1 3 3 | 2 5 1 1 | 7 12 | (+) 664 | 0.029049 |
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.041559 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.032612 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.035222 |
|
|||
|
| 2 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | 0.034118 |
|
|||
|
| 2 5 5 1 | 2 1 2 3 | 20 13 | (+) 980 | -0.027554 |
|
|||
|
| 2 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | 0.028683 |
|
|||
|
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | 0.040414 |
|
|||
|
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | 0.039605 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9906
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198121
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027350
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.7625 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1745 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2064 % / 0.6190 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9610
|
|||
|
|
|||
|
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 | 7 | | 0.897158 |
|
|||
|
| 2 1 | 1 3 | 5 | | -0.418626 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.019373 |
|
|||
|
| 2 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | 0.020131 |
|
|||
|
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | 0.018715 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9906
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199173
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018171
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1638
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 9
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5177820228 14.0895655595
|
|||
|
2 1.0148350614 27.6150667659
|
|||
|
3 1.0630073429 28.9259012267
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.761216774498436
|
|||
|
@@ 3 2 -108.264163735888090
|
|||
|
@@ 3 3 -108.215991454366190
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0896 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7562 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2438 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3362
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.950409 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.069554 |
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.137806 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.171879 |
|
|||
|
| 3 5 5 1 | 2 5 1 2 | 18 11 | 938 | -0.065432 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9803
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191579
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057424
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.6151 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.4625 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.5375 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7810
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 5 | | 0.963879 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.069349 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.079777 |
|
|||
|
| 3 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.073290 |
|
|||
|
| 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.087832 |
|
|||
|
| 7 1 1 5 | 3 3 2 2 | 6 32 | 1346 | -0.053100 |
|
|||
|
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.092151 |
|
|||
|
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.092290 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9865
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193352
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051137
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.9259 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0949 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.9051 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1756
|
|||
|
|
|||
|
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 | 8 | | 0.977806 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.048754 |
|
|||
|
| 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | -0.029617 |
|
|||
|
| 3 5 1 5 | 1 2 2 2 | 3 27 | 471 | 0.030008 |
|
|||
|
| 2 4 3 3 | 2 1 1 1 | 7 12 | 664 | -0.028137 |
|
|||
|
| 7 7 1 3 | 1 1 3 1 | 7 22 | 1147 | 0.030419 |
|
|||
|
| 8 7 2 3 | 1 1 1 1 | 10 22 | 1150 | 0.034858 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9814
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198086
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027605
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3258
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 9
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4170778828 11.3492665145
|
|||
|
2 0.9901307084 26.9428271232
|
|||
|
3 1.0202538911 27.7625206233
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.861920914498569
|
|||
|
@@ 3 2 -108.288868088944000
|
|||
|
@@ 3 3 -108.258744906170861
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3493 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3128 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4356 % / 1.2516 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6334
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.983096 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.061612 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.045939 |
|
|||
|
| 3 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | 0.030795 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.045863 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9876
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198306
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025979
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.9428 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1299 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5838 % / 1.2863 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2439
|
|||
|
|
|||
|
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 | 8 | | -0.395098 |
|
|||
|
| 1 3 | 2 1 | 9 | | -0.224380 |
|
|||
|
| 3 1 | 1 3 | 5 | | -0.873317 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 5 5 | 3 2 1 2 | 15 27 | (+) 483 | 0.036655 |
|
|||
|
| 2 1 3 2 | 2 2 1 1 | 7 8 | (+) 628 | 0.029049 |
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.035222 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.041559 |
|
|||
|
| 3 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | 0.028683 |
|
|||
|
| 3 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | 0.034118 |
|
|||
|
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | 0.039605 |
|
|||
|
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | 0.040414 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.032612 |
|
|||
|
| 4 6 5 1 | 1 2 1 3 | 10 8 | (+) 1487 | 0.027554 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9906
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198121
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027350
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.7625 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1745 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2064 % / 0.6190 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9610
|
|||
|
|
|||
|
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 | 8 | | 0.897158 |
|
|||
|
| 3 1 | 1 3 | 5 | | -0.418626 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.019373 |
|
|||
|
| 3 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | 0.020131 |
|
|||
|
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | 0.018715 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9906
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199173
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018171
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1386
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0591874541 28.8219567634
|
|||
|
2 1.0633399430 28.9349517354
|
|||
|
3 1.4331746908 38.9986671523
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.219811343221679
|
|||
|
@@ 4 2 -108.215658854279241
|
|||
|
@@ 4 3 -107.845824106468456
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.8220 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.1383 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.8617 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6842
|
|||
|
|
|||
|
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 | 6 | | 0.681819 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.681868 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.092969 |
|
|||
|
| 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | 0.059115 |
|
|||
|
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | 0.070248 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.080352 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.092963 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.080347 |
|
|||
|
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.070242 |
|
|||
|
| 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | 0.059109 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9884
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193016
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052390
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.9350 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8766 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1234 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9155
|
|||
|
|
|||
|
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 | 6 | | -0.684637 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.684608 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.081141 |
|
|||
|
| 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | 0.059499 |
|
|||
|
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | 0.063333 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.081141 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.081145 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.081145 |
|
|||
|
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.063336 |
|
|||
|
| 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | -0.059502 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9894
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193780
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049491
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 38.9987 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 6.2223 %
|
|||
|
|
|||
|
Double Excitation Contribution : 93.7777 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2576
|
|||
|
|
|||
|
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 | 6 | | -0.109307 |
|
|||
|
| 2 3 | 2 1 | 7 | | -0.138423 |
|
|||
|
| 3 2 | 1 1 | 4 | | -0.109302 |
|
|||
|
| 3 2 | 2 1 | 5 | | -0.138416 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.519157 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.445686 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.519183 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.445713 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9993
|
|||
|
|
|||
|
Printed all single excitations greater than 0.049889
|
|||
|
|
|||
|
Printed all double excitations greater than 0.193678
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2763
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0411861776 28.3321171117
|
|||
|
2 1.0631487945 28.9297503198
|
|||
|
3 1.4347408228 39.0412837706
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.237812619741788
|
|||
|
@@ 4 2 -108.215850002790916
|
|||
|
@@ 4 3 -107.844257974514861
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.3321 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4874 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1970 % / 1.3156 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0692
|
|||
|
|
|||
|
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 | 6 | | 0.701273 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.701312 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.039048 |
|
|||
|
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.026222 |
|
|||
|
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.031862 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.032918 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.039045 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.032916 |
|
|||
|
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.031858 |
|
|||
|
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.026219 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9961
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198482
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024598
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.9298 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1523 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2095 % / 1.6381 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2885
|
|||
|
|
|||
|
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 | 6 | | -0.700064 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.700015 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.047974 |
|
|||
|
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.036146 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.034954 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.047977 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.034957 |
|
|||
|
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.036145 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9949
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198144
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027186
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 39.0413 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 19.0826 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0368 % / 80.8806 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4856
|
|||
|
|
|||
|
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 | 6 | | -0.191410 |
|
|||
|
| 2 3 | 2 1 | 7 | | -0.242372 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.191467 |
|
|||
|
| 3 2 | 2 1 | 5 | | 0.242455 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.516581 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.370383 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.516412 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.370242 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9993
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.087367
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.179908
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1907
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 22
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 19
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 13
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3699256357 10.0661886025
|
|||
|
2 0.5727841826 15.5862504612
|
|||
|
3 0.7883636327 21.4524657060
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -108.909073161589887
|
|||
|
@@ 5 2 -108.706214614734691
|
|||
|
@@ 5 3 -108.490635164624436
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0662 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0532 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.9468 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0969
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | -0.696343 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.696343 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | 0.031125 |
|
|||
|
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.033996 |
|
|||
|
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.033996 |
|
|||
|
| 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | -0.031125 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.033306 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.033948 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.033306 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.033948 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198044
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027906
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5863 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7842 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2158 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6430
|
|||
|
|
|||
|
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 | 13 | | -0.226879 |
|
|||
|
| 5 1 | 2 3 | 14 | | 0.216887 |
|
|||
|
| 6 2 | 1 1 | 19 | | 0.654677 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.654677 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | -0.030961 |
|
|||
|
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.033118 |
|
|||
|
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.033118 |
|
|||
|
| 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | -0.030961 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.036108 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.036108 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9810
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197772
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029771
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.4525 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1192 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8808 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4146
|
|||
|
|
|||
|
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 | 13 | | 0.950366 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.061148 |
|
|||
|
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.068344 |
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.097369 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.097369 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9647
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195058
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044185
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3780
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 22
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 19
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 13
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2610917151 7.1046669747
|
|||
|
2 0.3064234642 8.3382066166
|
|||
|
3 0.7250150153 19.7286621387
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -109.017907082162992
|
|||
|
@@ 5 2 -108.972575333055289
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@@ 5 3 -108.553983782023749
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Analysis of the Coupled Cluster Excitation Vector Number : 1
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-------------------------------------------------------------
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Excitation Energy : 7.1047 eV
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CC_PRAM:Overall Contribution of the Different Components
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--------------------------------------------------------
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Single Excitation Contribution : 99.5811 %
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Double Excitation Contribution (+/-): 0.1391 % / 0.2798 %
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||T1||/||T2|| : 15.4174
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Norm of Total Amplitude Vector : 1.0000
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+=============================================================================+
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| symmetry| orbital index | Excitation Numbers | Amplitude |
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| Index | a b i j | NAI NBJ | NAIBJ | |
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+=============================================================================+
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| 6 2 | 1 1 | 19 | | 0.697024 |
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| 7 3 | 1 1 | 22 | | 0.697024 |
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+-----------------------------------------------------------------------------+
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| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.006752 |
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| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005641 |
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| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.006752 |
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| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.005641 |
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| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.004179 |
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| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.004179 |
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| 1 1 5 1 | 5 2 1 2 | 29 7 | (-) 233 | 0.002717 |
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| 1 1 5 1 | 2 2 2 2 | 31 7 | (-) 235 | 0.002717 |
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| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003482 |
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| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003482 |
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| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003502 |
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| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.002710 |
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| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.003552 |
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| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.012207 |
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| 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | -0.004982 |
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| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.010607 |
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| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.005091 |
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| 5 3 1 3 | 5 1 3 1 | 17 18 | (+) 595 | 0.002746 |
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| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.003262 |
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| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.004841 |
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| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.002643 |
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| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003222 |
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| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005213 |
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| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.006857 |
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| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003080 |
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| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.002974 |
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| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003502 |
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| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.002710 |
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| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.003552 |
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| 5 5 1 5 | 2 2 2 1 | 8 21 | (+) 688 | 0.002746 |
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| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | -0.003262 |
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| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005213 |
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| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.006857 |
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| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.011209 |
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| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.006843 |
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| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.010607 |
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| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.002707 |
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| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.002974 |
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| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003080 |
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| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.010352 |
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| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.005091 |
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| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012207 |
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| 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | -0.004982 |
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| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.004841 |
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| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.002643 |
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| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | 0.003222 |
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| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005001 |
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| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003304 |
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| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005001 |
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| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.003304 |
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| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009142 |
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| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003392 |
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| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009142 |
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| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.004221 |
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| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003418 |
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| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.002714 |
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| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003128 |
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| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003817 |
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| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005068 |
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| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.004872 |
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| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.004872 |
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| 6 1 1 2 | 3 3 2 1 | 6 9 | (+) 1220 | -0.003148 |
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| 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.003833 |
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| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.004998 |
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| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006474 |
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| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003345 |
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| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.003921 |
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| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.002793 |
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| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003901 |
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| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.008365 |
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| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.002591 |
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| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002980 |
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| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009103 |
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| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.009103 |
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| 5 6 2 5 | 3 2 1 2 | 12 17 | (+) 1386 | 0.003194 |
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| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.002980 |
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| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.008092 |
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| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003688 |
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| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009142 |
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| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009142 |
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| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003392 |
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| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004221 |
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| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003418 |
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| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.002714 |
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| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.004872 |
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| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.003128 |
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| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003817 |
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| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005068 |
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| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.004872 |
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| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.002980 |
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| 7 1 1 3 | 1 3 2 1 | 4 10 | (+) 1598 | -0.003148 |
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| 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.003833 |
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| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.004998 |
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| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.006474 |
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| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003901 |
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| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.008365 |
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| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.003345 |
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| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.003921 |
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| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.002591 |
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| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.002793 |
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| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.009103 |
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| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.002980 |
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| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.008092 |
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| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009103 |
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| 5 7 3 5 | 3 2 1 2 | 13 17 | (+) 1747 | 0.003194 |
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| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003688 |
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| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.002710 |
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| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.002710 |
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| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.006843 |
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| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.011209 |
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| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.002707 |
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| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.010352 |
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+=============================================================================+
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Norm of Printed Amplitude Vector : 0.9875
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Printed all single excitations greater than 0.199581
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Printed all double excitations greater than 0.002589
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Analysis of the Coupled Cluster Excitation Vector Number : 2
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-------------------------------------------------------------
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Excitation Energy : 8.3382 eV
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CC_PRAM:Overall Contribution of the Different Components
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--------------------------------------------------------
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Single Excitation Contribution : 99.5581 %
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Double Excitation Contribution (+/-): 0.1092 % / 0.3327 %
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||T1||/||T2|| : 15.0101
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Norm of Total Amplitude Vector : 1.0000
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+=============================================================================+
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| symmetry| orbital index | Excitation Numbers | Amplitude |
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| Index | a b i j | NAI NBJ | NAIBJ | |
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+=============================================================================+
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| 6 2 | 1 1 | 19 | | 0.699103 |
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| 7 3 | 1 1 | 22 | | -0.699103 |
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+-----------------------------------------------------------------------------+
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| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.006628 |
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| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005877 |
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| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.006628 |
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| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005877 |
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| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.003790 |
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| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | 0.003790 |
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| 1 1 5 1 | 5 2 1 2 | 29 7 | (-) 233 | 0.002761 |
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| 1 1 5 1 | 2 2 2 2 | 31 7 | (-) 235 | -0.002761 |
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| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003621 |
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| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003621 |
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| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003579 |
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| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.002998 |
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| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.003463 |
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| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.012409 |
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| 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | -0.005071 |
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| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.007393 |
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| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.012132 |
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| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.002897 |
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| 5 3 1 3 | 5 1 3 1 | 17 18 | (+) 595 | 0.002717 |
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| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.003406 |
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| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.004571 |
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| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.002873 |
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| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003289 |
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| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005419 |
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| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.006887 |
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| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003163 |
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| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.013177 |
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| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003056 |
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| 1 3 5 3 | 3 2 1 1 | 27 19 | (-) 639 | 0.003200 |
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| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.003579 |
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| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.002998 |
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| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.003463 |
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| 5 5 1 5 | 2 2 2 1 | 8 21 | (+) 688 | -0.002717 |
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| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.003406 |
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| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005419 |
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| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.006887 |
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| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.013177 |
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| 5 5 1 5 | 4 3 3 1 | 16 22 | (-) 730 | -0.003200 |
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| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.010296 |
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| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.007393 |
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| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003200 |
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| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.003056 |
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| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003163 |
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| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.006114 |
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| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.012132 |
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| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.012409 |
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| 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | 0.005071 |
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| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.002897 |
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| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.004571 |
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| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.002873 |
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| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003289 |
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| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004868 |
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| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003299 |
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| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.004868 |
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| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.003299 |
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| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009174 |
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| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003515 |
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| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.003371 |
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| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.004440 |
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| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003563 |
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| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.002695 |
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| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003160 |
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| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003875 |
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| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005125 |
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| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.004658 |
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| 6 1 1 2 | 3 3 2 1 | 6 9 | (+) 1220 | -0.003094 |
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| 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.003989 |
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| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.005016 |
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| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006598 |
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| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.005207 |
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| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.003391 |
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| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003276 |
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| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.004299 |
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| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.002741 |
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| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003945 |
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| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.009368 |
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| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.002881 |
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| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002823 |
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| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003869 |
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| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.008816 |
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| 5 6 2 5 | 3 2 1 2 | 12 17 | (+) 1386 | 0.003286 |
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| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.003038 |
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|
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.003973 |
|
|||
|
| 2 6 5 5 | 2 2 2 1 | 20 14 | (-) 1334 | -0.002904 |
|
|||
|
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003647 |
|
|||
|
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.003371 |
|
|||
|
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.009174 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003515 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.004440 |
|
|||
|
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003563 |
|
|||
|
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.002695 |
|
|||
|
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.003160 |
|
|||
|
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.003875 |
|
|||
|
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.005125 |
|
|||
|
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.004658 |
|
|||
|
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003038 |
|
|||
|
| 7 1 1 3 | 1 3 2 1 | 4 10 | (+) 1598 | 0.003094 |
|
|||
|
| 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | -0.003989 |
|
|||
|
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.005207 |
|
|||
|
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | -0.005016 |
|
|||
|
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.006598 |
|
|||
|
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.003391 |
|
|||
|
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.003973 |
|
|||
|
| 5 1 3 3 | 3 2 1 1 | 13 9 | (-) 1587 | 0.002904 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.003945 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.009368 |
|
|||
|
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003276 |
|
|||
|
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.004299 |
|
|||
|
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | -0.002741 |
|
|||
|
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.002881 |
|
|||
|
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.002823 |
|
|||
|
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003869 |
|
|||
|
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.008816 |
|
|||
|
| 5 7 3 5 | 3 2 1 2 | 13 17 | (+) 1747 | -0.003286 |
|
|||
|
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.003647 |
|
|||
|
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004635 |
|
|||
|
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.004765 |
|
|||
|
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.004444 |
|
|||
|
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.004772 |
|
|||
|
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004635 |
|
|||
|
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.004765 |
|
|||
|
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.010296 |
|
|||
|
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003200 |
|
|||
|
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.006114 |
|
|||
|
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.004444 |
|
|||
|
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.004772 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9905
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199558
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002659
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.7287 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5630 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4668 % / 0.9703 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2818
|
|||
|
|
|||
|
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 | 13 | | 0.975387 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.046975 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.046975 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.035018 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.035018 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9789
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198558
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023975
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1630
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 10
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3233324537 8.7983236239
|
|||
|
2 0.8317572976 22.6332673936
|
|||
|
3 1.0226235083 27.8270011867
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -108.955666343648971
|
|||
|
@@ 6 2 -108.447241499734446
|
|||
|
@@ 6 3 -108.256375288994406
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7983 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4131 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5869 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5608
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.969589 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.060887 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.120529 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.097715 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195359
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042834
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.6333 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3987 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6013 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1190
|
|||
|
|
|||
|
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 | 10 | | 0.968758 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 2 4 1 1 | 26 10 | 332 | -0.043382 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.040384 |
|
|||
|
| 5 4 1 3 | 6 1 2 1 | 12 12 | 386 | -0.036823 |
|
|||
|
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.048554 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9725
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197382
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032257
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.8270 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.3634 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.6366 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7556
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 2 | 4 | | 0.903699 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.233584 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.142463 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.094821 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9490
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188004
|
|||
|
|
|||
|
Printed all double excitations greater than 0.068225
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3240
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 10
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2749552681 7.4819134414
|
|||
|
2 0.7848774759 21.3576025550
|
|||
|
3 0.9909935139 26.9663052555
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -109.004043529180336
|
|||
|
@@ 6 2 -108.494121321381897
|
|||
|
@@ 6 3 -108.288005283432682
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4819 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8389 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3554 % / 0.8057 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2265
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.986370 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 2 2 1 | 12 8 | (-) 250 | -0.022936 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.035951 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.047614 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.035869 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198836
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021551
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.3576 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3744 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1466 % / 0.4790 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.6035
|
|||
|
|
|||
|
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 | 10 | | 0.946338 |
|
|||
|
| 5 2 | 2 1 | 11 | | -0.206476 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.016701 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9687
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199373
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015819
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.9663 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3424 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2385 % / 1.4191 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7025
|
|||
|
|
|||
|
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 | 10 | | 0.226353 |
|
|||
|
| 6 1 | 1 2 | 4 | | 0.935896 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.063187 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.044350 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9660
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198335
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025750
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1630
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3233324537 8.7983236239
|
|||
|
2 0.8317572976 22.6332673936
|
|||
|
3 1.0226235083 27.8270011867
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -108.955666343648971
|
|||
|
@@ 7 2 -108.447241499734446
|
|||
|
@@ 7 3 -108.256375288994420
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7983 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4131 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5869 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5608
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.969589 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.060887 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.120529 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.097715 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195359
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042834
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.6333 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3987 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6013 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1190
|
|||
|
|
|||
|
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 | 11 | | 0.968758 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 1 5 3 1 | 13 12 | 387 | -0.043382 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.040384 |
|
|||
|
| 1 1 5 3 | 3 3 1 1 | 27 10 | 333 | -0.036823 |
|
|||
|
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.048554 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9725
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197382
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032257
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.8270 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.3634 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.6366 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7556
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 2 | 4 | | 0.903699 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.233584 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.142463 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.094821 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9490
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188004
|
|||
|
|
|||
|
Printed all double excitations greater than 0.068225
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3240
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2749552681 7.4819134414
|
|||
|
2 0.7848774759 21.3576025550
|
|||
|
3 0.9909935139 26.9663052555
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -109.004043529180350
|
|||
|
@@ 7 2 -108.494121321381897
|
|||
|
@@ 7 3 -108.288005283432682
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4819 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8389 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3554 % / 0.8057 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2265
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.986370 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 1 2 1 | 12 8 | (-) 250 | -0.022936 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.035951 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.035869 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.047614 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198836
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021551
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.3576 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3744 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1466 % / 0.4790 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.6035
|
|||
|
|
|||
|
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 | 11 | | 0.946338 |
|
|||
|
| 5 3 | 2 1 | 12 | | -0.206476 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.016701 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9687
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199373
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015819
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.9663 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3424 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2385 % / 1.4191 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7025
|
|||
|
|
|||
|
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 | 11 | | 0.226353 |
|
|||
|
| 7 1 | 1 2 | 4 | | 0.935896 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.063187 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.044350 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9660
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198335
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025750
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1378
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3476820873 9.4609108595
|
|||
|
2 0.3699255402 10.0661860044
|
|||
|
3 1.2112204726 32.9589856422
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -108.931316710036228
|
|||
|
@@ 8 2 -108.909073257066709
|
|||
|
@@ 8 3 -108.067778324726504
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.4609 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4665 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.5335 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0132
|
|||
|
|
|||
|
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 | 7 | | 0.696878 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.696871 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 1 1 1 3 | 1 3 | 69 | 0.005450 |
|
|||
|
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.007229 |
|
|||
|
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.007229 |
|
|||
|
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.007541 |
|
|||
|
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.007541 |
|
|||
|
| 1 4 5 1 | 4 1 2 2 | 33 2 | 67 | -0.005450 |
|
|||
|
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.013179 |
|
|||
|
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | -0.011873 |
|
|||
|
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.013178 |
|
|||
|
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | 0.011873 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.009591 |
|
|||
|
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.020606 |
|
|||
|
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.017172 |
|
|||
|
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.018602 |
|
|||
|
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.020946 |
|
|||
|
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.009618 |
|
|||
|
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.013885 |
|
|||
|
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.006234 |
|
|||
|
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.013332 |
|
|||
|
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.006844 |
|
|||
|
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.006234 |
|
|||
|
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.009590 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.018600 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.020946 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.020608 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.017172 |
|
|||
|
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.009619 |
|
|||
|
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.013333 |
|
|||
|
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.006843 |
|
|||
|
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.013884 |
|
|||
|
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.009772 |
|
|||
|
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.006641 |
|
|||
|
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.009771 |
|
|||
|
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.006642 |
|
|||
|
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.019189 |
|
|||
|
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.005731 |
|
|||
|
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.019188 |
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.009308 |
|
|||
|
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.005567 |
|
|||
|
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.010058 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.006425 |
|
|||
|
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.007932 |
|
|||
|
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.010598 |
|
|||
|
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.010058 |
|
|||
|
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.010407 |
|
|||
|
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | 0.006806 |
|
|||
|
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006069 |
|
|||
|
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.005801 |
|
|||
|
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.010407 |
|
|||
|
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.006806 |
|
|||
|
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.018726 |
|
|||
|
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.005652 |
|
|||
|
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.005802 |
|
|||
|
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.018726 |
|
|||
|
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006069 |
|
|||
|
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.007501 |
|
|||
|
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.005731 |
|
|||
|
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.019188 |
|
|||
|
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.019188 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.009306 |
|
|||
|
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.005567 |
|
|||
|
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.006425 |
|
|||
|
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.007932 |
|
|||
|
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.010597 |
|
|||
|
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.010059 |
|
|||
|
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.010058 |
|
|||
|
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006068 |
|
|||
|
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.010407 |
|
|||
|
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.006805 |
|
|||
|
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | -0.006805 |
|
|||
|
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.005801 |
|
|||
|
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.010407 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.005653 |
|
|||
|
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.018725 |
|
|||
|
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006069 |
|
|||
|
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.005801 |
|
|||
|
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.018725 |
|
|||
|
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.007501 |
|
|||
|
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.009591 |
|
|||
|
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.006811 |
|
|||
|
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.009618 |
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.007157 |
|
|||
|
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.014009 |
|
|||
|
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.005956 |
|
|||
|
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.006885 |
|
|||
|
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.016324 |
|
|||
|
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.009381 |
|
|||
|
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.005780 |
|
|||
|
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.006706 |
|
|||
|
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.010585 |
|
|||
|
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.016876 |
|
|||
|
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | 0.004981 |
|
|||
|
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | 0.005598 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.006811 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.009591 |
|
|||
|
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.010585 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.007159 |
|
|||
|
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.005958 |
|
|||
|
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.006885 |
|
|||
|
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.016875 |
|
|||
|
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.009381 |
|
|||
|
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.005780 |
|
|||
|
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.006706 |
|
|||
|
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | -0.005598 |
|
|||
|
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | -0.004982 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.009618 |
|
|||
|
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.016323 |
|
|||
|
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.014008 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9923
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198461
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004953
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0662 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0531 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.9469 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0968
|
|||
|
|
|||
|
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 | 7 | | 0.696342 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.696343 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.033306 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.033951 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.033305 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.033951 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9871
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198044
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027906
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.9590 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9571 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0429 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9431
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 2 1 | 8 | | 0.681611 |
|
|||
|
| 7 2 | 2 1 | 5 | | 0.681638 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.073368 |
|
|||
|
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.087172 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.087175 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.073365 |
|
|||
|
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.060272 |
|
|||
|
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.050660 |
|
|||
|
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.060273 |
|
|||
|
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.050661 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9837
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193863
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049165
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2745
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3064234408 8.3382059791
|
|||
|
2 0.3439743204 9.3600173901
|
|||
|
3 1.1985628267 32.6145535779
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -108.972575356482977
|
|||
|
@@ 8 2 -108.935024476927268
|
|||
|
@@ 8 3 -108.080435970573532
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.3382 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5581 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1092 % / 0.3327 %
|
|||
|
|
|||
|
||T1||/||T2|| : 15.0103
|
|||
|
|
|||
|
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 | 7 | | 0.699097 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.699110 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 1 1 1 3 | 1 3 | (-) 69 | 0.002760 |
|
|||
|
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | 0.003621 |
|
|||
|
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | 0.003620 |
|
|||
|
| 7 4 3 1 | 3 1 1 2 | 24 2 | (-) 58 | -0.003790 |
|
|||
|
| 1 4 5 1 | 2 1 1 2 | 26 2 | (-) 60 | -0.003790 |
|
|||
|
| 1 4 5 1 | 4 1 2 2 | 33 2 | (-) 67 | 0.002761 |
|
|||
|
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.006627 |
|
|||
|
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.005878 |
|
|||
|
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.006627 |
|
|||
|
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.005878 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.002999 |
|
|||
|
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.009113 |
|
|||
|
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.007858 |
|
|||
|
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.010690 |
|
|||
|
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.009345 |
|
|||
|
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.004994 |
|
|||
|
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.002914 |
|
|||
|
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.006794 |
|
|||
|
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.003306 |
|
|||
|
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.002914 |
|
|||
|
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003000 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.010295 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.010691 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.006114 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.009345 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.009112 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.007858 |
|
|||
|
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.006794 |
|
|||
|
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | -0.003201 |
|
|||
|
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.003306 |
|
|||
|
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.004994 |
|
|||
|
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004867 |
|
|||
|
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.003299 |
|
|||
|
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004867 |
|
|||
|
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.003299 |
|
|||
|
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.009174 |
|
|||
|
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.003371 |
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003515 |
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.004441 |
|
|||
|
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003562 |
|
|||
|
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.002695 |
|
|||
|
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.004658 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.003160 |
|
|||
|
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.003875 |
|
|||
|
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005124 |
|
|||
|
| 6 1 1 3 | 3 2 2 1 | 6 9 | (+) 472 | -0.003094 |
|
|||
|
| 6 1 1 3 | 2 2 3 1 | 8 9 | (+) 474 | 0.003990 |
|
|||
|
| 6 1 1 3 | 2 3 2 1 | 5 10 | (+) 491 | 0.005016 |
|
|||
|
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.006599 |
|
|||
|
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003038 |
|
|||
|
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003974 |
|
|||
|
| 6 1 1 3 | 1 5 3 1 | 7 12 | (-) 533 | 0.002904 |
|
|||
|
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.005206 |
|
|||
|
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | 0.003392 |
|
|||
|
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.004444 |
|
|||
|
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | -0.003275 |
|
|||
|
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.004297 |
|
|||
|
| 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.002741 |
|
|||
|
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003944 |
|
|||
|
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.009367 |
|
|||
|
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.002881 |
|
|||
|
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.008816 |
|
|||
|
| 5 7 2 5 | 4 2 1 2 | 13 17 | (+) 639 | 0.003286 |
|
|||
|
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.002823 |
|
|||
|
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003869 |
|
|||
|
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.003648 |
|
|||
|
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.003372 |
|
|||
|
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003515 |
|
|||
|
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.009175 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.004436 |
|
|||
|
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003563 |
|
|||
|
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.002695 |
|
|||
|
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.003161 |
|
|||
|
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.003875 |
|
|||
|
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005125 |
|
|||
|
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.004658 |
|
|||
|
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.002823 |
|
|||
|
| 7 1 1 2 | 1 4 2 1 | 4 10 | (+) 850 | -0.003094 |
|
|||
|
| 7 1 1 2 | 3 4 2 1 | 6 10 | (+) 852 | 0.003989 |
|
|||
|
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.005206 |
|
|||
|
| 7 1 1 2 | 3 5 1 1 | 3 11 | (+) 869 | 0.005016 |
|
|||
|
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.006598 |
|
|||
|
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | -0.003391 |
|
|||
|
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003869 |
|
|||
|
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003944 |
|
|||
|
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.009368 |
|
|||
|
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | -0.003276 |
|
|||
|
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.004298 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.002741 |
|
|||
|
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.008816 |
|
|||
|
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.002881 |
|
|||
|
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003038 |
|
|||
|
| 7 6 1 5 | 1 1 2 1 | 4 13 | (-) 910 | -0.002904 |
|
|||
|
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003973 |
|
|||
|
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.004444 |
|
|||
|
| 5 6 3 5 | 2 2 1 2 | 12 17 | (+) 998 | 0.003286 |
|
|||
|
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.003647 |
|
|||
|
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004636 |
|
|||
|
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.004766 |
|
|||
|
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003342 |
|
|||
|
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.004773 |
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.003463 |
|
|||
|
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005418 |
|
|||
|
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.006887 |
|
|||
|
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.002896 |
|
|||
|
| 6 1 3 1 | 3 2 1 3 | 9 12 | (+) 1156 | 0.002718 |
|
|||
|
| 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | -0.003406 |
|
|||
|
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006243 |
|
|||
|
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.004570 |
|
|||
|
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | -0.002873 |
|
|||
|
| 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | 0.003290 |
|
|||
|
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.003579 |
|
|||
|
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.003782 |
|
|||
|
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.003720 |
|
|||
|
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.008321 |
|
|||
|
| 6 2 3 2 | 3 1 1 1 | 9 16 | (-) 1200 | 0.002794 |
|
|||
|
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.003579 |
|
|||
|
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.010296 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.006114 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.003342 |
|
|||
|
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.003783 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004635 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.004765 |
|
|||
|
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.003720 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.003463 |
|
|||
|
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.002897 |
|
|||
|
| 8 5 1 5 | 1 2 3 1 | 3 21 | (+) 1249 | 0.002717 |
|
|||
|
| 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | -0.003405 |
|
|||
|
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.008320 |
|
|||
|
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | 0.003200 |
|
|||
|
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.004570 |
|
|||
|
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | -0.002873 |
|
|||
|
| 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | 0.003289 |
|
|||
|
| 8 5 1 5 | 1 6 1 1 | 1 25 | (-) 1291 | 0.002794 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.004772 |
|
|||
|
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006242 |
|
|||
|
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005418 |
|
|||
|
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.006886 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9905
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199558
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002659
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3600 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3969 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1347 % / 0.4684 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.8376
|
|||
|
|
|||
|
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 | 7 | | 0.700097 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.700069 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.016585 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.016606 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.016585 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.016605 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9906
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199396
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015532
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.6146 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5367 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2355 % / 1.2279 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2059
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 2 1 | 8 | | 0.695848 |
|
|||
|
| 7 2 | 2 1 | 5 | | 0.695834 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.031304 |
|
|||
|
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.038212 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.038213 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.031303 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9865
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198531
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024194
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 31
|
|||
|
Number of t2 amplitudes : 1964
|
|||
|
Total number of amplitudes in ccsd : 1995
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -109.2789987973025347
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -109.2534887632424727
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -109.2639053217582585
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -109.2667224999406841
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -109.2676917926701350
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -109.2678271203893985
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -109.2678413456754356
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -109.2678454346783070
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -109.2678452767981980
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -109.2678452402731324
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -109.2678451974942675
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -109.2678452134717020
|
|||
|
Iter. 12: Coupled cluster CCSD energy : -109.2678452154864033
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -109.267845215486
|
|||
|
Final 2-norm of the CC vector function: 5.60556696D-08
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.9338493855
|
|||
|
|
|||
|
Total RSTAR energy: -109.2789987973
|
|||
|
|
|||
|
Total CCSD energy: -109.2678452155
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 1995
|
|||
|
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 0.6479918665 17.6327556456
|
|||
|
2 0.7181106296 19.5407842485
|
|||
|
3 0.7496068346 20.3978395823
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.619853348937681
|
|||
|
@@ 1 2 -108.549734585843851
|
|||
|
@@ 1 3 -108.518238380902247
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.6328 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.8014 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.1986 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0899
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 12 | | -0.018571 |
|
|||
|
| 2 2 | 1 1 | 16 | | 0.050812 |
|
|||
|
| 2 2 | 2 1 | 17 | | -0.020705 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.050812 |
|
|||
|
| 3 3 | 2 1 | 19 | | -0.020705 |
|
|||
|
| 5 5 | 1 2 | 26 | | -0.039446 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.379317 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.379317 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.780773 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9515
|
|||
|
|
|||
|
Printed all single excitations greater than 0.017904
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199197
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.5408 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.282003 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.564019 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.282032 |
|
|||
|
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.282011 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.564016 |
|
|||
|
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.282011 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9769
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.3978 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4648 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5352 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0683
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 3 | 13 | | 0.059246 |
|
|||
|
| 5 5 | 4 2 | 29 | | -0.028065 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.240138 |
|
|||
|
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.240134 |
|
|||
|
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.638149 |
|
|||
|
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.638140 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9665
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013635
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199535
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3959
|
|||
|
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 0.8448056402 22.9883308574
|
|||
|
2 0.8630730385 23.4854120527
|
|||
|
3 0.9664098228 26.2973489917
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.423039575318313
|
|||
|
@@ 1 2 -108.404772176958019
|
|||
|
@@ 1 3 -108.301435392715604
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9883 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 36.4394 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 60.0897 % / 3.4709 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7572
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 12 | | -0.127658 |
|
|||
|
| 2 2 | 1 1 | 16 | | -0.327577 |
|
|||
|
| 3 3 | 1 1 | 18 | | -0.327577 |
|
|||
|
| 5 5 | 1 2 | 26 | | -0.344271 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.758513 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9617
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.120730
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.159450
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4854 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0286 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.6020 % / 2.3694 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9173
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 12 | | 0.268694 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.913297 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.055131 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.055131 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.111278 |
|
|||
|
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.064385 |
|
|||
|
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.064385 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9660
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195988
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039857
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.2973 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2238 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4889 % / 1.2873 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4363
|
|||
|
|
|||
|
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 | 11 | | 0.613062 |
|
|||
|
| 1 1 | 2 3 | 12 | | 0.591987 |
|
|||
|
| 2 2 | 1 1 | 16 | | 0.313304 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.313304 |
|
|||
|
| 5 5 | 2 2 | 27 | | 0.217394 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.030490 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.030490 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.038097 |
|
|||
|
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.034145 |
|
|||
|
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.029538 |
|
|||
|
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.034145 |
|
|||
|
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.029538 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9886
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198216
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026655
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1638
|
|||
|
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 0.4944933560 13.4558487006
|
|||
|
2 0.7457097298 20.2917939662
|
|||
|
3 0.8050026418 21.9052361772
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.773351859440723
|
|||
|
@@ 2 2 -108.522135485704496
|
|||
|
@@ 2 3 -108.462842573644622
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4558 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 80.3091 %
|
|||
|
|
|||
|
Double Excitation Contribution : 19.6909 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.0195
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.888503 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.326161 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.161445 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.162177 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9737
|
|||
|
|
|||
|
Printed all single excitations greater than 0.179231
|
|||
|
|
|||
|
Printed all double excitations greater than 0.088749
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2918 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 12.1729 %
|
|||
|
|
|||
|
Double Excitation Contribution : 87.8271 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3723
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 5 | | -0.070975 |
|
|||
|
| 6 5 | 1 2 | 16 | | 0.337982 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.553414 |
|
|||
|
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.217454 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.679374 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9666
|
|||
|
|
|||
|
Printed all single excitations greater than 0.069779
|
|||
|
|
|||
|
Printed all double excitations greater than 0.187432
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9052 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.0478 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.9522 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1446
|
|||
|
|
|||
|
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 | 8 | | 0.043502 |
|
|||
|
| 2 1 | 1 3 | 5 | | 0.068855 |
|
|||
|
| 6 5 | 1 2 | 16 | | -0.111683 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.453608 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.211150 |
|
|||
|
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.815933 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9671
|
|||
|
|
|||
|
Printed all single excitations greater than 0.028620
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197942
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3258
|
|||
|
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 0.4096165302 11.1462327813
|
|||
|
2 0.6612446655 17.9933826509
|
|||
|
3 0.7294910352 19.8504608352
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.858228685314572
|
|||
|
@@ 2 2 -108.606600549942627
|
|||
|
@@ 2 3 -108.538354180335844
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1462 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6399 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2237 % / 2.1365 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4320
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.979150 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.047575 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.033954 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.090843 |
|
|||
|
| 2 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | 0.031011 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.049605 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197626
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030725
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9934 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.0423 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 16.6233 % / 81.3344 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1444
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 1 | 9 | | -0.031416 |
|
|||
|
| 2 1 | 1 3 | 5 | | 0.115304 |
|
|||
|
| 2 1 | 2 3 | 6 | | -0.039248 |
|
|||
|
| 4 3 | 1 1 | 12 | | 0.031416 |
|
|||
|
| 6 5 | 1 2 | 16 | | 0.052064 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.587745 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.396896 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.645971 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9694
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.028582
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197947
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.8505 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.5228 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 38.6330 % / 56.8442 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2176
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.207973 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.606003 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.563006 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.465481 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9717
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.042534
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195425
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1638
|
|||
|
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 0.4944933560 13.4558487006
|
|||
|
2 0.7457097298 20.2917939662
|
|||
|
3 0.8050026418 21.9052361772
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.773351859440737
|
|||
|
@@ 3 2 -108.522135485704496
|
|||
|
@@ 3 3 -108.462842573644608
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4558 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 80.3091 %
|
|||
|
|
|||
|
Double Excitation Contribution : 19.6909 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.0195
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.888503 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.161445 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.326161 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.162177 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9737
|
|||
|
|
|||
|
Printed all single excitations greater than 0.179231
|
|||
|
|
|||
|
Printed all double excitations greater than 0.088749
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2918 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 12.1729 %
|
|||
|
|
|||
|
Double Excitation Contribution : 87.8271 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3723
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 5 | | -0.070975 |
|
|||
|
| 7 5 | 1 2 | 16 | | 0.337982 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.553414 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.679374 |
|
|||
|
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.217454 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9666
|
|||
|
|
|||
|
Printed all single excitations greater than 0.069779
|
|||
|
|
|||
|
Printed all double excitations greater than 0.187432
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9052 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.0478 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.9522 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1446
|
|||
|
|
|||
|
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 | 9 | | 0.043502 |
|
|||
|
| 3 1 | 1 3 | 5 | | 0.068855 |
|
|||
|
| 7 5 | 1 2 | 16 | | -0.111683 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.211150 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.453608 |
|
|||
|
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.815933 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9671
|
|||
|
|
|||
|
Printed all single excitations greater than 0.028620
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197942
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3258
|
|||
|
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 0.4096165302 11.1462327813
|
|||
|
2 0.6612446655 17.9933826509
|
|||
|
3 0.7294910352 19.8504608352
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.858228685314572
|
|||
|
@@ 3 2 -108.606600549942641
|
|||
|
@@ 3 3 -108.538354180335858
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1462 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6399 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2237 % / 2.1365 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4320
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.979150 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.090843 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.047575 |
|
|||
|
| 3 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | 0.031011 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.033954 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.049605 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197626
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030725
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9934 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.0423 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 16.6233 % / 81.3344 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1444
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 1 | 10 | | 0.031416 |
|
|||
|
| 3 1 | 1 3 | 5 | | 0.115304 |
|
|||
|
| 3 1 | 2 3 | 6 | | -0.039248 |
|
|||
|
| 4 2 | 1 1 | 7 | | 0.031416 |
|
|||
|
| 7 5 | 1 2 | 16 | | 0.052064 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.587745 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.396896 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.645971 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9694
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.028582
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197947
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.8505 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.5228 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 38.6330 % / 56.8442 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2176
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.207973 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.563006 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.606003 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.465481 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9717
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.042534
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195425
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1386
|
|||
|
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 0.7181110560 19.5407958509
|
|||
|
2 0.7496069149 20.3978417684
|
|||
|
3 0.7999630743 21.7681025698
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.549734159462659
|
|||
|
@@ 4 2 -108.518238300565088
|
|||
|
@@ 4 3 -108.467882141140919
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.5408 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.491168 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.491169 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.491169 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.491170 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.3978 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2402 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7598 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0491
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 3 | 3 | | -0.042593 |
|
|||
|
| 8 5 | 1 2 | 9 | | 0.020177 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.345287 |
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.917567 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9815
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009803
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199760
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7681 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3037 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.6963 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0552
|
|||
|
|
|||
|
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 | 6 | | 0.036958 |
|
|||
|
| 2 3 | 2 1 | 7 | | -0.012163 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.036958 |
|
|||
|
| 3 2 | 2 1 | 5 | | -0.012163 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.546635 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.426431 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.546635 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.426431 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9820
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011021
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199696
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2763
|
|||
|
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 0.6483124152 17.6414782189
|
|||
|
2 0.7070187996 19.2389601991
|
|||
|
3 0.7215420685 19.6341584487
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.619532800255698
|
|||
|
@@ 4 2 -108.560826415904074
|
|||
|
@@ 4 3 -108.546303147017824
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.6415 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2761 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0540 % / 99.6699 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0526
|
|||
|
|
|||
|
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 | 6 | | 0.035705 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.035705 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.498921 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.477809 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.498921 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.477809 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9783
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010509
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199724
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2390 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.0344 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1428 % / 98.8228 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1022
|
|||
|
|
|||
|
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 | 6 | | -0.068422 |
|
|||
|
| 2 3 | 2 1 | 7 | | 0.022150 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.068422 |
|
|||
|
| 3 2 | 2 1 | 5 | | -0.022150 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.509790 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.461256 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.509790 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.461256 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.020342
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198963
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.6342 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0564 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5837 % / 99.3600 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0237
|
|||
|
|
|||
|
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 | 6 | | -0.015342 |
|
|||
|
| 2 3 | 2 1 | 7 | | 0.006816 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.015342 |
|
|||
|
| 3 2 | 2 1 | 5 | | -0.006816 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.346501 |
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.905523 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9698
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004748
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199944
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1907
|
|||
|
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 0.3537151330 9.6250783852
|
|||
|
2 0.5751913489 15.6517527901
|
|||
|
3 0.7933562803 21.5883225592
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -108.914130082477740
|
|||
|
@@ 5 2 -108.692653866552064
|
|||
|
@@ 5 3 -108.474488935165368
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.6251 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6443 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3557 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3666
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | -0.690875 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.690875 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | 0.039705 |
|
|||
|
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.039592 |
|
|||
|
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.039592 |
|
|||
|
| 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | -0.039705 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.047920 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.059875 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.047920 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.059875 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196616
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036637
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6518 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0615 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9385 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7472
|
|||
|
|
|||
|
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 | 13 | | -0.239698 |
|
|||
|
| 5 1 | 2 3 | 14 | | 0.231992 |
|
|||
|
| 6 2 | 1 1 | 19 | | 0.645889 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.645889 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.051919 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.040780 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.051919 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.040780 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9769
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197040
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034284
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.5883 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.5579 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.4421 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8109
|
|||
|
|
|||
|
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 | 13 | | 0.937515 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.076382 |
|
|||
|
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.066458 |
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.090165 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.090165 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.069471 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.053558 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.069471 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.053558 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9596
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193451
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050762
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3780
|
|||
|
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
|
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|
Start vector is a CC2 RE vector
|
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|
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|
|
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|
SYMMETRY CLASS NR. 5
|
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|
MULTIPLICITY 3
|
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|
|
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|
|
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|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
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|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2382917310 6.4842478471
|
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|
2 0.2910832546 7.9207782770
|
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|
3 0.7173605166 19.5203726333
|
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|
|
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|
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|
Total excited state energies for states of symmetry/spin 5 3
|
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|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
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|
@@ 5 1 -109.029553484456130
|
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|
@@ 5 2 -108.976761960924634
|
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|
@@ 5 3 -108.550484698920485
|
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|
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|
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|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4842 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5094 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1347 % / 0.3559 %
|
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|
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|
||T1||/||T2|| : 14.2415
|
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|
|
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|
Norm of Total Amplitude Vector : 1.0000
|
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|
|
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|
|
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|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | 0.696532 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.696532 |
|
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|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.006915 |
|
|||
|
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005682 |
|
|||
|
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.006915 |
|
|||
|
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.005682 |
|
|||
|
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.004743 |
|
|||
|
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.004743 |
|
|||
|
| 1 1 5 1 | 5 2 1 2 | 29 7 | (-) 233 | 0.002920 |
|
|||
|
| 1 1 5 1 | 2 2 2 2 | 31 7 | (-) 235 | 0.002920 |
|
|||
|
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003709 |
|
|||
|
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003709 |
|
|||
|
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003313 |
|
|||
|
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.003472 |
|
|||
|
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.002938 |
|
|||
|
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.008668 |
|
|||
|
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.006774 |
|
|||
|
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003368 |
|
|||
|
| 5 3 1 3 | 5 1 3 1 | 17 18 | (+) 595 | 0.002871 |
|
|||
|
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.003310 |
|
|||
|
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005599 |
|
|||
|
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003461 |
|
|||
|
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003653 |
|
|||
|
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005873 |
|
|||
|
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008086 |
|
|||
|
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003313 |
|
|||
|
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.003472 |
|
|||
|
| 5 5 1 5 | 2 2 2 1 | 8 21 | (+) 688 | 0.002871 |
|
|||
|
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | -0.003310 |
|
|||
|
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005873 |
|
|||
|
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008086 |
|
|||
|
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010996 |
|
|||
|
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.002938 |
|
|||
|
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.006771 |
|
|||
|
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.006774 |
|
|||
|
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.010158 |
|
|||
|
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.008668 |
|
|||
|
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | -0.003368 |
|
|||
|
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.005599 |
|
|||
|
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.003461 |
|
|||
|
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | 0.003653 |
|
|||
|
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005543 |
|
|||
|
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003536 |
|
|||
|
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005543 |
|
|||
|
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.003536 |
|
|||
|
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.003428 |
|
|||
|
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.010921 |
|
|||
|
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.004070 |
|
|||
|
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.010921 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005217 |
|
|||
|
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003430 |
|
|||
|
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003873 |
|
|||
|
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004681 |
|
|||
|
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003496 |
|
|||
|
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004443 |
|
|||
|
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.006009 |
|
|||
|
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.006599 |
|
|||
|
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003284 |
|
|||
|
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.006599 |
|
|||
|
| 6 1 1 2 | 3 3 2 1 | 6 9 | (+) 1220 | -0.002950 |
|
|||
|
| 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.003804 |
|
|||
|
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.004398 |
|
|||
|
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006186 |
|
|||
|
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.002857 |
|
|||
|
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.003182 |
|
|||
|
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003732 |
|
|||
|
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.004679 |
|
|||
|
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003540 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.013385 |
|
|||
|
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003104 |
|
|||
|
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.003942 |
|
|||
|
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.002919 |
|
|||
|
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003329 |
|
|||
|
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.011222 |
|
|||
|
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.011222 |
|
|||
|
| 5 6 2 5 | 1 1 1 1 | 10 13 | (-) 1304 | -0.003020 |
|
|||
|
| 5 6 2 5 | 3 2 1 2 | 12 17 | (+) 1386 | 0.002902 |
|
|||
|
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003329 |
|
|||
|
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007987 |
|
|||
|
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.004833 |
|
|||
|
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.010921 |
|
|||
|
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | 0.003428 |
|
|||
|
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.010921 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.004070 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005217 |
|
|||
|
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003430 |
|
|||
|
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003873 |
|
|||
|
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.006599 |
|
|||
|
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.003496 |
|
|||
|
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004443 |
|
|||
|
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.006009 |
|
|||
|
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.004681 |
|
|||
|
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.006599 |
|
|||
|
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003284 |
|
|||
|
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.002857 |
|
|||
|
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003329 |
|
|||
|
| 7 1 1 3 | 1 3 2 1 | 4 10 | (+) 1598 | -0.002950 |
|
|||
|
| 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.003804 |
|
|||
|
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.004398 |
|
|||
|
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.006186 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.013385 |
|
|||
|
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.003732 |
|
|||
|
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.004679 |
|
|||
|
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.002919 |
|
|||
|
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.003182 |
|
|||
|
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003540 |
|
|||
|
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.011222 |
|
|||
|
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003104 |
|
|||
|
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.003942 |
|
|||
|
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003329 |
|
|||
|
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007987 |
|
|||
|
| 7 7 1 5 | 2 2 3 1 | 8 14 | (-) 1682 | -0.003020 |
|
|||
|
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.011222 |
|
|||
|
| 5 7 3 5 | 3 2 1 2 | 13 17 | (+) 1747 | 0.002902 |
|
|||
|
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.004833 |
|
|||
|
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.006771 |
|
|||
|
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010996 |
|
|||
|
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.010158 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9871
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199509
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002802
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9208 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4657 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0818 % / 0.4524 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6445
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | 0.698532 |
|
|||
|
| 7 3 | 1 1 | 22 | | -0.698532 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.006823 |
|
|||
|
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005744 |
|
|||
|
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.006823 |
|
|||
|
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.005744 |
|
|||
|
| 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.004471 |
|
|||
|
| 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | 0.004471 |
|
|||
|
| 1 1 5 1 | 5 2 1 2 | 29 7 | (-) 233 | 0.003097 |
|
|||
|
| 1 1 5 1 | 2 2 2 2 | 31 7 | (-) 235 | -0.003097 |
|
|||
|
| 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.004072 |
|
|||
|
| 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.004072 |
|
|||
|
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003969 |
|
|||
|
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.002946 |
|
|||
|
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.003859 |
|
|||
|
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.008206 |
|
|||
|
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.010767 |
|
|||
|
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.013730 |
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.003037 |
|
|||
|
| 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003886 |
|
|||
|
| 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.003709 |
|
|||
|
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005285 |
|
|||
|
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003638 |
|
|||
|
| 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003786 |
|
|||
|
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005670 |
|
|||
|
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008084 |
|
|||
|
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014447 |
|
|||
|
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.002944 |
|
|||
|
| 1 3 5 3 | 3 2 1 1 | 27 19 | (-) 639 | 0.003183 |
|
|||
|
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.003969 |
|
|||
|
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.002946 |
|
|||
|
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.003859 |
|
|||
|
| 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.003709 |
|
|||
|
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005670 |
|
|||
|
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008084 |
|
|||
|
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014447 |
|
|||
|
| 5 5 1 5 | 4 3 3 1 | 16 22 | (-) 730 | -0.003183 |
|
|||
|
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.005195 |
|
|||
|
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.010767 |
|
|||
|
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.002944 |
|
|||
|
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.003519 |
|
|||
|
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.013730 |
|
|||
|
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.008206 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.003037 |
|
|||
|
| 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | 0.003886 |
|
|||
|
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.005285 |
|
|||
|
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003638 |
|
|||
|
| 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003786 |
|
|||
|
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005442 |
|
|||
|
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.003443 |
|
|||
|
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.005442 |
|
|||
|
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.003443 |
|
|||
|
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.003547 |
|
|||
|
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011123 |
|
|||
|
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.004135 |
|
|||
|
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.003307 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005060 |
|
|||
|
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003755 |
|
|||
|
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003894 |
|
|||
|
| 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004800 |
|
|||
|
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003593 |
|
|||
|
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004511 |
|
|||
|
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005958 |
|
|||
|
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.006398 |
|
|||
|
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003298 |
|
|||
|
| 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.003829 |
|
|||
|
| 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.003959 |
|
|||
|
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006045 |
|
|||
|
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.006270 |
|
|||
|
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.004029 |
|
|||
|
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.003309 |
|
|||
|
| 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003415 |
|
|||
|
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.004940 |
|
|||
|
| 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003423 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.013989 |
|
|||
|
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003094 |
|
|||
|
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004010 |
|
|||
|
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003206 |
|
|||
|
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003834 |
|
|||
|
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.011021 |
|
|||
|
| 5 6 2 5 | 1 1 1 1 | 10 13 | (-) 1304 | -0.003016 |
|
|||
|
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.003529 |
|
|||
|
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.004151 |
|
|||
|
| 2 6 5 5 | 2 2 2 1 | 20 14 | (-) 1334 | -0.003060 |
|
|||
|
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.004762 |
|
|||
|
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.003307 |
|
|||
|
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | -0.003547 |
|
|||
|
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011123 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.004135 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.005060 |
|
|||
|
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003755 |
|
|||
|
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.003894 |
|
|||
|
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.003593 |
|
|||
|
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004511 |
|
|||
|
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.005958 |
|
|||
|
| 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | -0.004800 |
|
|||
|
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.006398 |
|
|||
|
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003298 |
|
|||
|
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003529 |
|
|||
|
| 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | -0.003829 |
|
|||
|
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.006270 |
|
|||
|
| 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | -0.003959 |
|
|||
|
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.006045 |
|
|||
|
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.004029 |
|
|||
|
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.004151 |
|
|||
|
| 5 1 3 3 | 3 2 1 1 | 13 9 | (-) 1587 | 0.003060 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.013989 |
|
|||
|
| 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003415 |
|
|||
|
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.004940 |
|
|||
|
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.003309 |
|
|||
|
| 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | -0.003423 |
|
|||
|
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003094 |
|
|||
|
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.004010 |
|
|||
|
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.003206 |
|
|||
|
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003834 |
|
|||
|
| 7 7 1 5 | 2 2 3 1 | 8 14 | (-) 1682 | 0.003016 |
|
|||
|
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.011021 |
|
|||
|
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.004762 |
|
|||
|
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004816 |
|
|||
|
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.006337 |
|
|||
|
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.002938 |
|
|||
|
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.003661 |
|
|||
|
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | -0.004490 |
|
|||
|
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.004406 |
|
|||
|
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.006892 |
|
|||
|
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003381 |
|
|||
|
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004816 |
|
|||
|
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.006337 |
|
|||
|
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.002938 |
|
|||
|
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.003661 |
|
|||
|
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.005195 |
|
|||
|
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | 0.004490 |
|
|||
|
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003381 |
|
|||
|
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.003519 |
|
|||
|
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.004406 |
|
|||
|
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.006892 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9901
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199465
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002924
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.5204 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0705 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2560 % / 2.6734 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7564
|
|||
|
|
|||
|
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 | 13 | | 0.962208 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.045370 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.045370 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.083421 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.083421 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9715
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197049
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034232
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1630
|
|||
|
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 0.3210969760 8.7374931829
|
|||
|
2 0.8055108015 21.9190639042
|
|||
|
3 0.8632847897 23.4911740963
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -108.946748239475724
|
|||
|
@@ 6 2 -108.462334414012375
|
|||
|
@@ 6 3 -108.404560425744819
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7375 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1480 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.8520 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0110
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.962939 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.054268 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.152765 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.093864 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.057041 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194060
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048382
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9191 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.8367 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.1633 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6873
|
|||
|
|
|||
|
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 | 10 | | 0.888564 |
|
|||
|
| 6 1 | 1 2 | 4 | | 0.235681 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.242710 |
|
|||
|
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.104274 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.106587 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9624
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187442
|
|||
|
|
|||
|
Printed all double excitations greater than 0.069752
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4912 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 45.2365 %
|
|||
|
|
|||
|
Double Excitation Contribution : 54.7635 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.9089
|
|||
|
|
|||
|
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 | 10 | | -0.361126 |
|
|||
|
| 6 1 | 1 2 | 4 | | 0.542776 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.514683 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.181493 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.440465 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9575
|
|||
|
|
|||
|
Printed all single excitations greater than 0.134516
|
|||
|
|
|||
|
Printed all double excitations greater than 0.148005
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3240
|
|||
|
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 0.2702623983 7.3542139589
|
|||
|
2 0.7639390440 20.7878388406
|
|||
|
3 0.8174884689 22.2449928155
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -108.997582817140881
|
|||
|
@@ 6 2 -108.503906171438885
|
|||
|
@@ 6 3 -108.450356746546973
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3542 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7682 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2299 % / 1.0019 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9546
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.985334 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 2 2 1 | 12 8 | (-) 250 | -0.022627 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.033824 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.054946 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.029321 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.023184 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9884
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198764
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022197
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7878 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0417 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1834 % / 1.7749 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0756
|
|||
|
|
|||
|
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 | 10 | | 0.937990 |
|
|||
|
| 5 2 | 2 1 | 11 | | -0.216885 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.078786 |
|
|||
|
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.063647 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9681
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198032
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027988
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.2450 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 26.9250 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 10.7058 % / 62.3691 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6070
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 19 | | -0.105281 |
|
|||
|
| 6 1 | 1 2 | 4 | | 0.490617 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.450954 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.316890 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.606776 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9611
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.103779
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.170968
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1630
|
|||
|
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 0.3210969760 8.7374931829
|
|||
|
2 0.8055108015 21.9190639042
|
|||
|
3 0.8632847897 23.4911740963
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -108.946748239475724
|
|||
|
@@ 7 2 -108.462334414012375
|
|||
|
@@ 7 3 -108.404560425744833
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7375 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1480 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.8520 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0110
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.962939 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.054268 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.152765 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.093864 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.057041 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194060
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048382
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9191 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.8367 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.1633 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6873
|
|||
|
|
|||
|
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 | 11 | | 0.888564 |
|
|||
|
| 7 1 | 1 2 | 4 | | 0.235681 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.242710 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.106587 |
|
|||
|
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.104274 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9624
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187442
|
|||
|
|
|||
|
Printed all double excitations greater than 0.069752
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4912 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 45.2365 %
|
|||
|
|
|||
|
Double Excitation Contribution : 54.7635 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.9089
|
|||
|
|
|||
|
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 | 11 | | -0.361126 |
|
|||
|
| 7 1 | 1 2 | 4 | | 0.542776 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.514683 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.181493 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.440465 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9575
|
|||
|
|
|||
|
Printed all single excitations greater than 0.134516
|
|||
|
|
|||
|
Printed all double excitations greater than 0.148005
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3240
|
|||
|
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 0.2702623983 7.3542139589
|
|||
|
2 0.7639390440 20.7878388406
|
|||
|
3 0.8174884689 22.2449928155
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -108.997582817140881
|
|||
|
@@ 7 2 -108.503906171438885
|
|||
|
@@ 7 3 -108.450356746546973
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3542 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7682 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2299 % / 1.0019 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9546
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.985334 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 1 2 1 | 12 8 | (-) 250 | -0.022627 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.033824 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.029321 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.054946 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.023184 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9884
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198764
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022197
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7878 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0417 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1834 % / 1.7749 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0756
|
|||
|
|
|||
|
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 | 11 | | 0.937990 |
|
|||
|
| 5 3 | 2 1 | 12 | | -0.216885 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.078786 |
|
|||
|
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.063647 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9681
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198032
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027988
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.2450 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 26.9250 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 10.7058 % / 62.3691 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6070
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 19 | | -0.105281 |
|
|||
|
| 7 1 | 1 2 | 4 | | 0.490617 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.450954 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.316890 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.606776 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9611
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.103779
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.170968
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1378
|
|||
|
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 0.3364686378 9.1557773777
|
|||
|
2 0.3537150712 9.6250767043
|
|||
|
3 1.0061842639 27.3796665901
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -108.931376577688710
|
|||
|
@@ 8 2 -108.914130144247537
|
|||
|
@@ 8 3 -108.261660951620300
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1558 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8927 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.1073 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8158
|
|||
|
|
|||
|
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 | 7 | | 0.694536 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.694536 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.007626 |
|
|||
|
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.007626 |
|
|||
|
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.008243 |
|
|||
|
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.008243 |
|
|||
|
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.012963 |
|
|||
|
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | -0.011068 |
|
|||
|
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.012963 |
|
|||
|
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | 0.011068 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012276 |
|
|||
|
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.007413 |
|
|||
|
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.023076 |
|
|||
|
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.016052 |
|
|||
|
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.019939 |
|
|||
|
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.021457 |
|
|||
|
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.013904 |
|
|||
|
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016135 |
|
|||
|
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.014863 |
|
|||
|
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.006053 |
|
|||
|
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012276 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.007413 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.019939 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.021457 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.023077 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.016052 |
|
|||
|
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.013904 |
|
|||
|
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.014863 |
|
|||
|
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.006053 |
|
|||
|
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016135 |
|
|||
|
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.010437 |
|
|||
|
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.006625 |
|
|||
|
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.010438 |
|
|||
|
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.006625 |
|
|||
|
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.021682 |
|
|||
|
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.007343 |
|
|||
|
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.021683 |
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.009620 |
|
|||
|
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.005845 |
|
|||
|
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.007855 |
|
|||
|
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.012978 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.006994 |
|
|||
|
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009278 |
|
|||
|
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.011631 |
|
|||
|
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.012978 |
|
|||
|
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.012619 |
|
|||
|
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | 0.008215 |
|
|||
|
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006754 |
|
|||
|
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.006004 |
|
|||
|
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.012619 |
|
|||
|
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.008215 |
|
|||
|
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.022622 |
|
|||
|
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.007171 |
|
|||
|
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.006004 |
|
|||
|
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.022622 |
|
|||
|
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006754 |
|
|||
|
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.010044 |
|
|||
|
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.007343 |
|
|||
|
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.021682 |
|
|||
|
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.021683 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.009620 |
|
|||
|
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.005845 |
|
|||
|
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.007855 |
|
|||
|
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.006994 |
|
|||
|
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009278 |
|
|||
|
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.011631 |
|
|||
|
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.012978 |
|
|||
|
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.012978 |
|
|||
|
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006754 |
|
|||
|
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.012619 |
|
|||
|
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.008215 |
|
|||
|
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | -0.008215 |
|
|||
|
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.006004 |
|
|||
|
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.012619 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.007171 |
|
|||
|
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.022622 |
|
|||
|
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006754 |
|
|||
|
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.006004 |
|
|||
|
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.022622 |
|
|||
|
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.010044 |
|
|||
|
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012276 |
|
|||
|
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.009127 |
|
|||
|
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.012867 |
|
|||
|
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.013904 |
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.008142 |
|
|||
|
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015922 |
|
|||
|
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.007413 |
|
|||
|
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.006529 |
|
|||
|
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.007338 |
|
|||
|
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019329 |
|
|||
|
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.010606 |
|
|||
|
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006831 |
|
|||
|
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007524 |
|
|||
|
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.005990 |
|
|||
|
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.018272 |
|
|||
|
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | -0.007210 |
|
|||
|
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020602 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.007413 |
|
|||
|
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.009128 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.012867 |
|
|||
|
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.005990 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012276 |
|
|||
|
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.018272 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.008143 |
|
|||
|
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.006530 |
|
|||
|
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.007339 |
|
|||
|
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020602 |
|
|||
|
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.010606 |
|
|||
|
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006831 |
|
|||
|
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007524 |
|
|||
|
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | 0.007210 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.013904 |
|
|||
|
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019329 |
|
|||
|
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015922 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9916
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197882
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005807
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.6251 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6443 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3557 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3666
|
|||
|
|
|||
|
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 | 7 | | 0.690876 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.690876 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.047920 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.059877 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.047920 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.059877 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9830
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196616
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036637
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.3797 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0290 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9710 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0170
|
|||
|
|
|||
|
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 | 7 | | 0.011894 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.011894 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.684467 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.684466 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9681
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003405
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199971
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2745
|
|||
|
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 0.2910836886 7.9207900881
|
|||
|
2 0.3255313513 8.8581586723
|
|||
|
3 0.8252445019 22.4560452081
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -108.976761526873531
|
|||
|
@@ 8 2 -108.942313864198724
|
|||
|
@@ 8 3 -108.442600713597301
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9208 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4657 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0818 % / 0.4524 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6447
|
|||
|
|
|||
|
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 | 7 | | 0.698533 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.698531 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 1 1 1 3 | 1 3 | (-) 69 | 0.003097 |
|
|||
|
| 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | 0.004072 |
|
|||
|
| 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | 0.004072 |
|
|||
|
| 7 4 3 1 | 3 1 1 2 | 24 2 | (-) 58 | -0.004472 |
|
|||
|
| 1 4 5 1 | 2 1 1 2 | 26 2 | (-) 60 | -0.004472 |
|
|||
|
| 1 4 5 1 | 4 1 2 2 | 33 2 | (-) 67 | 0.003097 |
|
|||
|
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.006823 |
|
|||
|
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.005743 |
|
|||
|
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.006823 |
|
|||
|
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.005743 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.002946 |
|
|||
|
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.007479 |
|
|||
|
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006891 |
|
|||
|
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.011492 |
|
|||
|
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008675 |
|
|||
|
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.004586 |
|
|||
|
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.007760 |
|
|||
|
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.002946 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.005195 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.011492 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003519 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008675 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.007480 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006891 |
|
|||
|
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.007760 |
|
|||
|
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.004586 |
|
|||
|
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.005442 |
|
|||
|
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.003443 |
|
|||
|
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.005442 |
|
|||
|
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.003443 |
|
|||
|
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011123 |
|
|||
|
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 369 | 0.003547 |
|
|||
|
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.003307 |
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.004135 |
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005060 |
|
|||
|
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003755 |
|
|||
|
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.003894 |
|
|||
|
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.006399 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.003593 |
|
|||
|
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004511 |
|
|||
|
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005959 |
|
|||
|
| 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.004799 |
|
|||
|
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003298 |
|
|||
|
| 6 1 1 3 | 2 2 3 1 | 8 9 | (+) 474 | 0.003830 |
|
|||
|
| 6 1 1 3 | 2 3 2 1 | 5 10 | (+) 491 | 0.003959 |
|
|||
|
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.006045 |
|
|||
|
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003528 |
|
|||
|
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004151 |
|
|||
|
| 6 1 1 3 | 1 5 3 1 | 7 12 | (-) 533 | 0.003060 |
|
|||
|
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.006270 |
|
|||
|
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | 0.004030 |
|
|||
|
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | 0.003308 |
|
|||
|
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.004406 |
|
|||
|
| 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | -0.003415 |
|
|||
|
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.004940 |
|
|||
|
| 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.003423 |
|
|||
|
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.013985 |
|
|||
|
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003094 |
|
|||
|
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004009 |
|
|||
|
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.011022 |
|
|||
|
| 5 7 2 5 | 1 1 1 1 | 10 13 | (-) 556 | -0.003016 |
|
|||
|
| 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.003206 |
|
|||
|
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003834 |
|
|||
|
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.004762 |
|
|||
|
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 728 | 0.003547 |
|
|||
|
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.003307 |
|
|||
|
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.004135 |
|
|||
|
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011123 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005060 |
|
|||
|
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003755 |
|
|||
|
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.003895 |
|
|||
|
| 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.004798 |
|
|||
|
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.003593 |
|
|||
|
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004511 |
|
|||
|
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005959 |
|
|||
|
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003298 |
|
|||
|
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.006399 |
|
|||
|
| 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.003206 |
|
|||
|
| 7 1 1 2 | 3 4 2 1 | 6 10 | (+) 852 | 0.003830 |
|
|||
|
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.006270 |
|
|||
|
| 7 1 1 2 | 3 5 1 1 | 3 11 | (+) 869 | 0.003959 |
|
|||
|
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.006045 |
|
|||
|
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | -0.004030 |
|
|||
|
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003834 |
|
|||
|
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.013987 |
|
|||
|
| 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | -0.003415 |
|
|||
|
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.004940 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.003423 |
|
|||
|
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.011022 |
|
|||
|
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003094 |
|
|||
|
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004009 |
|
|||
|
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | 0.003308 |
|
|||
|
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003528 |
|
|||
|
| 7 6 1 5 | 1 1 2 1 | 4 13 | (-) 910 | -0.003060 |
|
|||
|
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004151 |
|
|||
|
| 7 6 1 5 | 2 2 3 1 | 8 14 | (-) 934 | -0.003016 |
|
|||
|
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.004406 |
|
|||
|
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.004762 |
|
|||
|
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004816 |
|
|||
|
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006337 |
|
|||
|
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.003764 |
|
|||
|
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005674 |
|
|||
|
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006892 |
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.003859 |
|
|||
|
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005670 |
|
|||
|
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008084 |
|
|||
|
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.002939 |
|
|||
|
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.003662 |
|
|||
|
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003037 |
|
|||
|
| 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | -0.003709 |
|
|||
|
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006480 |
|
|||
|
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005285 |
|
|||
|
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | -0.003638 |
|
|||
|
| 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | 0.003786 |
|
|||
|
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.003970 |
|
|||
|
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.006219 |
|
|||
|
| 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | -0.003886 |
|
|||
|
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010067 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.002939 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.003662 |
|
|||
|
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.003970 |
|
|||
|
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.005195 |
|
|||
|
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.003764 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003519 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005674 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004816 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006337 |
|
|||
|
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.006219 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.003858 |
|
|||
|
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003036 |
|
|||
|
| 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | -0.003709 |
|
|||
|
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010067 |
|
|||
|
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005286 |
|
|||
|
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | -0.003638 |
|
|||
|
| 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | 0.003786 |
|
|||
|
| 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | -0.003886 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006892 |
|
|||
|
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006480 |
|
|||
|
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005670 |
|
|||
|
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008085 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9901
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199465
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002924
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8582 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0770 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1029 % / 0.8200 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3607
|
|||
|
|
|||
|
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 | 7 | | 0.698574 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.698574 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.024195 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.030109 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.024195 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.030109 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9894
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199075
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019214
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.4560 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.4264 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3430 % / 98.2305 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1203
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 2 | 11 | | -0.063170 |
|
|||
|
| 8 1 | 1 3 | 3 | | 0.101048 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.690624 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.690623 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.023887
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198568
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 31
|
|||
|
Number of t2 amplitudes : 1964
|
|||
|
Total number of amplitudes in ccsd : 1995
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -109.2678452154864033
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -109.2845897931282906
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -109.2825592244767421
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -109.2831470869166566
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -109.2831919018311027
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -109.2832035358535734
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -109.2832110672007815
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -109.2832132746785021
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -109.2832138044506110
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -109.2832138278104281
|
|||
|
Iter. 10: Coupled cluster CC3 energy : -109.2832138341573227
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -109.283213834157
|
|||
|
Final 2-norm of the CC vector function: 2.24913662D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.9338493855
|
|||
|
|
|||
|
Total RSTAR energy: -109.2678452155
|
|||
|
|
|||
|
Total CC3 energy: -109.2832138342
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 1995
|
|||
|
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= 0.749607
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5770154610 15.7013894057
|
|||
|
2 0.6534472935 17.7812053653
|
|||
|
3 0.6551009857 17.8262046182
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.706198373109771
|
|||
|
@@ 1 2 -108.629766540623351
|
|||
|
@@ 1 3 -108.628112848456283
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7014 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5374 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.4626 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0735
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 12 | | -0.018552 |
|
|||
|
| 2 2 | 1 1 | 16 | | 0.042782 |
|
|||
|
| 2 2 | 2 1 | 17 | | -0.018338 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.042782 |
|
|||
|
| 3 3 | 2 1 | 19 | | -0.018338 |
|
|||
|
| 5 5 | 1 2 | 26 | | -0.025877 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.374067 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.374067 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.787905 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9518
|
|||
|
|
|||
|
Printed all single excitations greater than 0.014661
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199462
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.7812 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3146 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.6854 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0562
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 3 | 13 | | 0.050151 |
|
|||
|
| 5 5 | 4 2 | 29 | | -0.020769 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.648978 |
|
|||
|
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.648978 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9194
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011218
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199685
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.8262 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.282325 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.564654 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.282328 |
|
|||
|
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.282324 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.564653 |
|
|||
|
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.282325 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9780
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
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= 0.655101
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.579159 15.759717
|
|||
|
2 0.656764 17.871465
|
|||
|
3 0.657001 17.877917
|
|||
|
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= 0.657001
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.579119 15.758639
|
|||
|
2 0.656702 17.869771
|
|||
|
3 0.656965 17.876916
|
|||
|
|
|||
|
Converged root to diff. 0.000037 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -108.626249223921477
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7586 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5433 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.4567 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0739
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 12 | | -0.018533 |
|
|||
|
| 2 2 | 1 1 | 16 | | 0.042990 |
|
|||
|
| 2 2 | 2 1 | 17 | | -0.018401 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.042990 |
|
|||
|
| 3 3 | 2 1 | 19 | | -0.018401 |
|
|||
|
| 5 5 | 1 2 | 26 | | -0.026242 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.374061 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.374061 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.787801 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9518
|
|||
|
|
|||
|
Printed all single excitations greater than 0.014742
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199456
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.8698 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3192 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.6808 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0566
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 3 | 13 | | 0.050406 |
|
|||
|
| 5 5 | 4 2 | 29 | | -0.021129 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.648488 |
|
|||
|
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.648488 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9187
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011300
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199681
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.8769 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.282310 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.564622 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.282311 |
|
|||
|
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.282311 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.564622 |
|
|||
|
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.282308 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9780
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
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= 0.656702
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.579126 15.758809
|
|||
|
2 0.656712 17.870038
|
|||
|
|
|||
|
Converged root to diff. -0.000010 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -108.626502001687385
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7588 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5433 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.4567 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0739
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 12 | | -0.018533 |
|
|||
|
| 2 2 | 1 1 | 16 | | 0.042990 |
|
|||
|
| 2 2 | 2 1 | 17 | | -0.018401 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.042990 |
|
|||
|
| 3 3 | 2 1 | 19 | | -0.018401 |
|
|||
|
| 5 5 | 1 2 | 26 | | -0.026242 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.374061 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.374061 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.787801 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9518
|
|||
|
|
|||
|
Printed all single excitations greater than 0.014742
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199456
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.8700 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3192 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.6808 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0566
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 3 | 13 | | 0.050406 |
|
|||
|
| 5 5 | 4 2 | 29 | | -0.021129 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.648488 |
|
|||
|
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.648488 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9187
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011300
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199681
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.579126
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.580798 15.804314
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.580798
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.580765 15.803407
|
|||
|
|
|||
|
Converged root to diff. 0.000033 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -108.702449296665279
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8034 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5478 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.4522 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0742
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 12 | | -0.018516 |
|
|||
|
| 2 2 | 1 1 | 16 | | 0.043147 |
|
|||
|
| 2 2 | 2 1 | 17 | | -0.018450 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.043147 |
|
|||
|
| 3 3 | 2 1 | 19 | | -0.018450 |
|
|||
|
| 5 5 | 1 2 | 26 | | -0.026523 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.374090 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.374090 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.787698 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9517
|
|||
|
|
|||
|
Printed all single excitations greater than 0.014803
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199451
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3959
|
|||
|
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= 0.966410
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7553024346 20.5528247438
|
|||
|
2 0.8565595372 23.3081706644
|
|||
|
3 0.9609465740 26.1486864293
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.527911399513897
|
|||
|
@@ 1 2 -108.426654296996588
|
|||
|
@@ 1 3 -108.322267260195332
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.5528 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 6.0977 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 89.7703 % / 4.1320 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2548
|
|||
|
|
|||
|
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 | 16 | | -0.153789 |
|
|||
|
| 2 2 | 2 1 | 17 | | 0.063900 |
|
|||
|
| 3 3 | 1 1 | 18 | | -0.153789 |
|
|||
|
| 3 3 | 2 1 | 19 | | 0.063900 |
|
|||
|
| 5 5 | 1 2 | 26 | | -0.069061 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.926656 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9586
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.049387
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.193806
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3082 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4519 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3625 % / 4.1857 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5812
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 12 | | 0.269721 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.904820 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.079616 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.079616 |
|
|||
|
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.095315 |
|
|||
|
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.095315 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9604
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195399
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042653
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.1487 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6206 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4697 % / 1.9097 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4052
|
|||
|
|
|||
|
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 | 11 | | 0.552764 |
|
|||
|
| 1 1 | 2 3 | 12 | | 0.622435 |
|
|||
|
| 2 2 | 1 1 | 16 | | 0.328030 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.328030 |
|
|||
|
| 5 5 | 2 2 | 27 | | 0.229999 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.055050 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.055050 |
|
|||
|
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.034026 |
|
|||
|
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.034824 |
|
|||
|
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.034026 |
|
|||
|
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.034824 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9858
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197606
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030851
|
|||
|
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= 0.960947
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.755487 20.557860
|
|||
|
2 0.856552 23.307977
|
|||
|
3 0.960956 26.148951
|
|||
|
|
|||
|
Converged root to diff. -0.000010 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -108.322257549470308
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.5579 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 6.1181 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 89.7511 % / 4.1309 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2553
|
|||
|
|
|||
|
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 | 16 | | -0.154090 |
|
|||
|
| 2 2 | 2 1 | 17 | | 0.063929 |
|
|||
|
| 3 3 | 1 1 | 18 | | -0.154090 |
|
|||
|
| 3 3 | 2 1 | 19 | | 0.063929 |
|
|||
|
| 5 5 | 1 2 | 26 | | -0.069119 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.926555 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9586
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.049469
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.193785
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3080 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4520 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3626 % / 4.1854 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5812
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 12 | | 0.269704 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.904832 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.079606 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.079606 |
|
|||
|
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.095318 |
|
|||
|
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.095318 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9604
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195399
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042652
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.1490 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6215 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4697 % / 1.9088 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4065
|
|||
|
|
|||
|
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 | 11 | | 0.552764 |
|
|||
|
| 1 1 | 2 3 | 12 | | 0.622491 |
|
|||
|
| 2 2 | 1 1 | 16 | | 0.328000 |
|
|||
|
| 3 3 | 1 1 | 18 | | 0.328000 |
|
|||
|
| 5 5 | 2 2 | 27 | | 0.229976 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.055026 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.055026 |
|
|||
|
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.034021 |
|
|||
|
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.034815 |
|
|||
|
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.034021 |
|
|||
|
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.034815 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9858
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197607
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030845
|
|||
|
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= 0.856552
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.758883 20.650251
|
|||
|
2 0.856869 23.316596
|
|||
|
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= 0.856869
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.758874 20.650015
|
|||
|
2 0.856870 23.316610
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -108.426344140516761
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.6500 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 6.5075 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 89.3800 % / 4.1125 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2638
|
|||
|
|
|||
|
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 | 16 | | -0.159788 |
|
|||
|
| 2 2 | 2 1 | 17 | | 0.064420 |
|
|||
|
| 3 3 | 1 1 | 18 | | -0.159788 |
|
|||
|
| 3 3 | 2 1 | 19 | | 0.064420 |
|
|||
|
| 5 5 | 1 2 | 26 | | -0.070127 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.924606 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9587
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.051019
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.193383
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3166 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5539 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3636 % / 4.0825 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6359
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 12 | | 0.269668 |
|
|||
|
| 5 5 | 1 2 | 26 | | 0.905442 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.078579 |
|
|||
|
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.078579 |
|
|||
|
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.093686 |
|
|||
|
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.093686 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9604
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195503
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042171
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.758874
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.761840 20.730719
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.761840
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.761765 20.728682
|
|||
|
|
|||
|
Converged root to diff. 0.000075 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -108.521448781680547
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7287 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 6.8581 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 89.0458 % / 4.0960 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2714
|
|||
|
|
|||
|
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 | 16 | | -0.164751 |
|
|||
|
| 2 2 | 2 1 | 17 | | 0.064834 |
|
|||
|
| 3 3 | 1 1 | 18 | | -0.164751 |
|
|||
|
| 3 3 | 2 1 | 19 | | 0.064834 |
|
|||
|
| 5 5 | 1 2 | 26 | | -0.071039 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.922847 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9588
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.052376
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.193020
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1638
|
|||
|
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= 0.805003
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4784043383 13.0180442577
|
|||
|
2 0.6565514023 17.8656724616
|
|||
|
3 0.7146783995 19.4473885167
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.804809495840175
|
|||
|
@@ 2 2 -108.626662431855451
|
|||
|
@@ 2 3 -108.568535434609132
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0180 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 66.7267 %
|
|||
|
|
|||
|
Double Excitation Contribution : 33.2733 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.4161
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.809162 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.433866 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.207552 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.243319 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9722
|
|||
|
|
|||
|
Printed all single excitations greater than 0.163373
|
|||
|
|
|||
|
Printed all double excitations greater than 0.115366
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.8657 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 22.6329 %
|
|||
|
|
|||
|
Double Excitation Contribution : 77.3671 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5409
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.469497 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.430088 |
|
|||
|
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.272775 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.680706 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9712
|
|||
|
|
|||
|
Printed all single excitations greater than 0.095148
|
|||
|
|
|||
|
Printed all double excitations greater than 0.175917
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.4474 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.1437 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.8563 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1480
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 5 | | 0.043700 |
|
|||
|
| 6 5 | 1 2 | 16 | | -0.134362 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.454832 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.237870 |
|
|||
|
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.815982 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9743
|
|||
|
|
|||
|
Printed all single excitations greater than 0.029283
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197845
|
|||
|
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= 0.714678
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.479183 13.039231
|
|||
|
2 0.659327 17.941211
|
|||
|
3 0.717554 19.525638
|
|||
|
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= 0.717554
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.479157 13.038528
|
|||
|
2 0.659250 17.939094
|
|||
|
3 0.717466 19.523234
|
|||
|
|
|||
|
Converged root to diff. 0.000088 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -108.565748154495168
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0385 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 67.3455 %
|
|||
|
|
|||
|
Double Excitation Contribution : 32.6545 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.4361
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.812954 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.429548 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.205614 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.240200 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9723
|
|||
|
|
|||
|
Printed all single excitations greater than 0.164129
|
|||
|
|
|||
|
Printed all double excitations greater than 0.114288
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9391 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 22.0805 %
|
|||
|
|
|||
|
Double Excitation Contribution : 77.9195 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5323
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.463607 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.436530 |
|
|||
|
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.271061 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.681169 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9711
|
|||
|
|
|||
|
Printed all single excitations greater than 0.093980
|
|||
|
|
|||
|
Printed all double excitations greater than 0.176544
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.5232 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.1365 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.8635 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1478
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 5 | | 0.044364 |
|
|||
|
| 6 5 | 1 2 | 16 | | -0.133731 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.455500 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.236764 |
|
|||
|
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.815797 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9741
|
|||
|
|
|||
|
Printed all single excitations greater than 0.029234
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197852
|
|||
|
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= 0.659250
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.479633 13.051475
|
|||
|
2 0.660949 17.985328
|
|||
|
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= 0.660949
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.479618 13.051080
|
|||
|
2 0.660910 17.984264
|
|||
|
|
|||
|
Converged root to diff. 0.000039 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -108.622304272497772
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0511 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 67.7164 %
|
|||
|
|
|||
|
Double Excitation Contribution : 32.2836 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.4483
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.815218 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.426930 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.204502 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.238264 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9723
|
|||
|
|
|||
|
Printed all single excitations greater than 0.164580
|
|||
|
|
|||
|
Printed all double excitations greater than 0.113637
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9843 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 21.7544 %
|
|||
|
|
|||
|
Double Excitation Contribution : 78.2456 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5273
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.460091 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.440316 |
|
|||
|
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.269983 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.681430 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9710
|
|||
|
|
|||
|
Printed all single excitations greater than 0.093283
|
|||
|
|
|||
|
Printed all double excitations greater than 0.176913
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.479618
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.480967 13.087771
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.480967
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.480957 13.087518
|
|||
|
|
|||
|
Converged root to diff. 0.000009 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -108.802256385306634
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0875 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 68.7677 %
|
|||
|
|
|||
|
Double Excitation Contribution : 31.2323 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.4839
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.821602 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.419437 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.201300 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.232698 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9724
|
|||
|
|
|||
|
Printed all single excitations greater than 0.165853
|
|||
|
|
|||
|
Printed all double excitations greater than 0.111772
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3258
|
|||
|
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= 0.729491
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4068277865 11.0703472047
|
|||
|
2 0.5719889133 15.5646100827
|
|||
|
3 0.6278637789 17.0850425202
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.876386047695974
|
|||
|
@@ 2 2 -108.711224920892192
|
|||
|
@@ 2 3 -108.655350055218577
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0703 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3519 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2679 % / 3.3802 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1392
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.972580 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.052606 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.038859 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.124093 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.076540 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9856
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196318
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038200
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5646 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.6740 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 21.0955 % / 77.2305 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1305
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 1 | 9 | | -0.028470 |
|
|||
|
| 2 1 | 1 3 | 5 | | 0.089535 |
|
|||
|
| 2 1 | 2 3 | 6 | | -0.034919 |
|
|||
|
| 4 3 | 1 1 | 12 | | 0.028470 |
|
|||
|
| 6 5 | 1 2 | 16 | | 0.073308 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.591659 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.449025 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.602456 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9648
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.025876
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198319
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0850 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 9.4359 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 35.3878 % / 55.1763 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3228
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.303366 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.582885 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.512275 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.512025 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.061436
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.190330
|
|||
|
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= 0.627864
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.407069 11.076907
|
|||
|
2 0.575197 15.651904
|
|||
|
3 0.631613 17.187067
|
|||
|
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= 0.631613
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.407073 11.077007
|
|||
|
2 0.575083 15.648794
|
|||
|
3 0.631480 17.183457
|
|||
|
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= 0.631480
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.407072 11.077003
|
|||
|
2 0.575087 15.648903
|
|||
|
3 0.631485 17.183585
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -108.651728671550643
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0770 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4207 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2662 % / 3.3131 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1903
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.972937 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.052274 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.038695 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.122525 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.075306 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196388
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037838
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6489 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.6883 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 20.7757 % / 77.5360 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1310
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 1 | 9 | | -0.028559 |
|
|||
|
| 2 1 | 1 3 | 5 | | 0.090365 |
|
|||
|
| 2 1 | 2 3 | 6 | | -0.034952 |
|
|||
|
| 4 3 | 1 1 | 12 | | 0.028559 |
|
|||
|
| 6 5 | 1 2 | 16 | | 0.073145 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.591325 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.445538 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.606015 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9653
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.025987
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198305
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1836 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 9.1042 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 35.6554 % / 55.2405 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3165
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.297963 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.584970 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.515712 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.509191 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.060346
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.190679
|
|||
|
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= 0.575087
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.407192 11.080254
|
|||
|
2 0.576771 15.694750
|
|||
|
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= 0.576771
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.407195 11.080336
|
|||
|
2 0.576723 15.693426
|
|||
|
|
|||
|
Converged root to diff. 0.000049 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -108.706491040006867
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0803 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4551 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2655 % / 3.2794 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2163
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.973116 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.052135 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.038643 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.121725 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.074658 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196423
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037656
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6934 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.6955 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 20.6115 % / 77.6930 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1313
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 1 | 9 | | -0.028608 |
|
|||
|
| 2 1 | 1 3 | 5 | | 0.090790 |
|
|||
|
| 2 1 | 2 3 | 6 | | -0.034986 |
|
|||
|
| 4 3 | 1 1 | 12 | | 0.028608 |
|
|||
|
| 6 5 | 1 2 | 16 | | 0.073027 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.591231 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.443735 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.607781 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9656
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.026042
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198297
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.407195
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.407567 11.090464
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.407567
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.407568 11.090479
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -108.875646199889076
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0905 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5498 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2633 % / 3.1869 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2900
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 2 | 16 | | 0.973608 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.051676 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.038440 |
|
|||
|
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.119529 |
|
|||
|
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.072894 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196520
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037149
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1638
|
|||
|
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= 0.805003
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4784043383 13.0180442577
|
|||
|
2 0.6565514023 17.8656724616
|
|||
|
3 0.7146783995 19.4473885167
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.804809495840189
|
|||
|
@@ 3 2 -108.626662431855451
|
|||
|
@@ 3 3 -108.568535434609132
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0180 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 66.7267 %
|
|||
|
|
|||
|
Double Excitation Contribution : 33.2733 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.4161
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.809162 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.207552 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.433866 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.243319 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9722
|
|||
|
|
|||
|
Printed all single excitations greater than 0.163373
|
|||
|
|
|||
|
Printed all double excitations greater than 0.115366
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.8657 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 22.6329 %
|
|||
|
|
|||
|
Double Excitation Contribution : 77.3671 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5409
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.469497 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.430088 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.680706 |
|
|||
|
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.272775 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9712
|
|||
|
|
|||
|
Printed all single excitations greater than 0.095148
|
|||
|
|
|||
|
Printed all double excitations greater than 0.175917
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.4474 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.1437 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.8563 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1480
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 5 | | 0.043700 |
|
|||
|
| 7 5 | 1 2 | 16 | | -0.134362 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.237870 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.454832 |
|
|||
|
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.815982 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9743
|
|||
|
|
|||
|
Printed all single excitations greater than 0.029283
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197845
|
|||
|
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= 0.714678
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.479183 13.039231
|
|||
|
2 0.659327 17.941211
|
|||
|
3 0.717554 19.525638
|
|||
|
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= 0.717554
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.479157 13.038528
|
|||
|
2 0.659250 17.939094
|
|||
|
3 0.717466 19.523234
|
|||
|
|
|||
|
Converged root to diff. 0.000088 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -108.565748154495168
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0385 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 67.3455 %
|
|||
|
|
|||
|
Double Excitation Contribution : 32.6545 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.4361
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.812954 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.205614 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.429548 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.240200 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9723
|
|||
|
|
|||
|
Printed all single excitations greater than 0.164129
|
|||
|
|
|||
|
Printed all double excitations greater than 0.114288
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9391 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 22.0805 %
|
|||
|
|
|||
|
Double Excitation Contribution : 77.9195 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5323
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.463607 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.436530 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.681169 |
|
|||
|
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.271061 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9711
|
|||
|
|
|||
|
Printed all single excitations greater than 0.093980
|
|||
|
|
|||
|
Printed all double excitations greater than 0.176544
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.5232 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.1365 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.8635 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1478
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 5 | | 0.044364 |
|
|||
|
| 7 5 | 1 2 | 16 | | -0.133731 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.236764 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.455500 |
|
|||
|
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.815797 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9741
|
|||
|
|
|||
|
Printed all single excitations greater than 0.029234
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197852
|
|||
|
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= 0.659250
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.479633 13.051475
|
|||
|
2 0.660949 17.985328
|
|||
|
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= 0.660949
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.479618 13.051080
|
|||
|
2 0.660910 17.984264
|
|||
|
|
|||
|
Converged root to diff. 0.000039 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -108.622304272497772
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0511 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 67.7164 %
|
|||
|
|
|||
|
Double Excitation Contribution : 32.2836 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.4483
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.815218 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.204502 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.426930 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.238264 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9723
|
|||
|
|
|||
|
Printed all single excitations greater than 0.164580
|
|||
|
|
|||
|
Printed all double excitations greater than 0.113637
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9843 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 21.7544 %
|
|||
|
|
|||
|
Double Excitation Contribution : 78.2456 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.5273
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.460091 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.440316 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.681430 |
|
|||
|
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.269983 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9710
|
|||
|
|
|||
|
Printed all single excitations greater than 0.093283
|
|||
|
|
|||
|
Printed all double excitations greater than 0.176913
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.479618
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.480967 13.087771
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.480967
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.480957 13.087518
|
|||
|
|
|||
|
Converged root to diff. 0.000009 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -108.802256385306634
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0875 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 68.7677 %
|
|||
|
|
|||
|
Double Excitation Contribution : 31.2323 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.4839
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.821602 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.201300 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.419437 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.232698 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9724
|
|||
|
|
|||
|
Printed all single excitations greater than 0.165853
|
|||
|
|
|||
|
Printed all double excitations greater than 0.111772
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3258
|
|||
|
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= 0.729491
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4068277865 11.0703472047
|
|||
|
2 0.5719889133 15.5646100827
|
|||
|
3 0.6278637789 17.0850425202
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.876386047695974
|
|||
|
@@ 3 2 -108.711224920892192
|
|||
|
@@ 3 3 -108.655350055218577
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0703 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3519 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2679 % / 3.3802 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1392
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.972580 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.124093 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.052606 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.038859 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.076540 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9856
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196318
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038200
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5646 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.6740 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 21.0955 % / 77.2305 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1305
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 1 | 10 | | 0.028470 |
|
|||
|
| 3 1 | 1 3 | 5 | | 0.089535 |
|
|||
|
| 3 1 | 2 3 | 6 | | -0.034919 |
|
|||
|
| 4 2 | 1 1 | 7 | | 0.028470 |
|
|||
|
| 7 5 | 1 2 | 16 | | 0.073308 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.591659 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.449025 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.602456 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9648
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.025876
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198319
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0850 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 9.4359 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 35.3878 % / 55.1763 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3228
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.303366 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.512275 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.582885 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.512025 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.061436
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.190330
|
|||
|
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= 0.627864
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.407069 11.076907
|
|||
|
2 0.575197 15.651904
|
|||
|
3 0.631613 17.187067
|
|||
|
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= 0.631613
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.407073 11.077007
|
|||
|
2 0.575083 15.648794
|
|||
|
3 0.631480 17.183457
|
|||
|
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= 0.631480
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.407072 11.077003
|
|||
|
2 0.575087 15.648903
|
|||
|
3 0.631485 17.183585
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -108.651728671550643
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0770 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4207 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2662 % / 3.3131 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1903
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.972937 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.122525 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.052274 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.038695 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.075306 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196388
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037838
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6489 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.6883 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 20.7757 % / 77.5360 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1310
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 1 | 10 | | 0.028559 |
|
|||
|
| 3 1 | 1 3 | 5 | | 0.090365 |
|
|||
|
| 3 1 | 2 3 | 6 | | -0.034952 |
|
|||
|
| 4 2 | 1 1 | 7 | | 0.028559 |
|
|||
|
| 7 5 | 1 2 | 16 | | 0.073145 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.591325 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.445538 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.606015 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9653
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.025987
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198305
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1836 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 9.1042 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 35.6554 % / 55.2405 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3165
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.297963 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.515712 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.584970 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.509191 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.060346
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.190679
|
|||
|
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= 0.575087
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.407192 11.080254
|
|||
|
2 0.576771 15.694750
|
|||
|
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= 0.576771
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.407195 11.080336
|
|||
|
2 0.576723 15.693426
|
|||
|
|
|||
|
Converged root to diff. 0.000049 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -108.706491040006867
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0803 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4551 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2655 % / 3.2794 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2163
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.973116 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.121725 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.052135 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.038643 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.074658 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196423
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037656
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6934 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.6955 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 20.6115 % / 77.6930 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1313
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 1 | 10 | | 0.028608 |
|
|||
|
| 3 1 | 1 3 | 5 | | 0.090790 |
|
|||
|
| 3 1 | 2 3 | 6 | | -0.034986 |
|
|||
|
| 4 2 | 1 1 | 7 | | 0.028608 |
|
|||
|
| 7 5 | 1 2 | 16 | | 0.073027 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.591231 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.443735 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.607781 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9656
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.026042
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198297
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.407195
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.407567 11.090464
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.407567
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.407568 11.090479
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -108.875646199889076
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0905 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5498 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2633 % / 3.1869 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2900
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 2 | 16 | | 0.973608 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.119529 |
|
|||
|
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.051676 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.038440 |
|
|||
|
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.072894 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196520
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037149
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1386
|
|||
|
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= 0.799963
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6515697443 17.7301146513
|
|||
|
2 0.6540436595 17.7974333082
|
|||
|
3 0.7240208548 19.7016096571
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.631644089872054
|
|||
|
@@ 4 2 -108.629170174675664
|
|||
|
@@ 4 3 -108.559192979317686
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.7301 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1607 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8393 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0401
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 3 | 3 | | -0.035895 |
|
|||
|
| 8 5 | 1 2 | 9 | | 0.014759 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.277327 |
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.932086 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9732
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008018
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199839
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.7974 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.491601 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.491601 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.491601 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.491601 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.7016 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0164 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9836 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0128
|
|||
|
|
|||
|
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 | 6 | | 0.005906 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.005906 |
|
|||
|
| 8 5 | 1 2 | 9 | | -0.008612 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.454294 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.511432 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.454294 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.511432 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9675
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002560
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199984
|
|||
|
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= 0.724021
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.654371 17.806340
|
|||
|
2 0.655626 17.840482
|
|||
|
3 0.726068 19.757322
|
|||
|
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= 0.726068
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.654298 17.804348
|
|||
|
2 0.655584 17.839344
|
|||
|
3 0.726015 19.755861
|
|||
|
|
|||
|
Converged root to diff. 0.000054 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -108.557199261323163
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.8043 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1628 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8372 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0404
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 3 | 3 | | -0.036051 |
|
|||
|
| 8 5 | 1 2 | 9 | | 0.014981 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.281021 |
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.931548 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008069
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199837
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.8393 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.491586 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.491587 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.491586 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.491587 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.7559 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0173 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9827 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0132
|
|||
|
|
|||
|
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 | 6 | | 0.006404 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.006404 |
|
|||
|
| 8 5 | 1 2 | 9 | | -0.008360 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.457095 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.509909 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.457095 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.509909 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9685
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002631
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199983
|
|||
|
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= 0.655584
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.656747 17.871008
|
|||
|
2 0.656992 17.877670
|
|||
|
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= 0.656992
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.656700 17.869707
|
|||
|
2 0.656965 17.876918
|
|||
|
|
|||
|
Converged root to diff. 0.000028 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -108.626249159140684
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.8697 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1646 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8354 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0406
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 3 | 3 | | -0.036192 |
|
|||
|
| 8 5 | 1 2 | 9 | | 0.015163 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.284095 |
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.931104 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9743
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008113
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199835
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.8769 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.491571 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.491571 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.491571 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.491571 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.656700
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.656710 17.869978
|
|||
|
|
|||
|
Converged root to diff. -0.000010 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -108.626504221620308
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.8700 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1646 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8354 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0406
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 3 | 3 | | -0.036192 |
|
|||
|
| 8 5 | 1 2 | 9 | | 0.015163 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.284095 |
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.931104 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9743
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008113
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199835
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2763
|
|||
|
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= 0.721542
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5812434237 15.8164381226
|
|||
|
2 0.6199214787 16.8689215373
|
|||
|
3 0.6397841624 17.4094126534
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.701970410427577
|
|||
|
@@ 4 2 -108.663292355443772
|
|||
|
@@ 4 3 -108.643429671799495
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8164 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2030 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0531 % / 99.7439 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0451
|
|||
|
|
|||
|
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 | 6 | | 0.030402 |
|
|||
|
| 2 3 | 2 1 | 7 | | -0.009234 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.030402 |
|
|||
|
| 3 2 | 2 1 | 5 | | -0.009234 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.497348 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.480884 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.497348 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.480884 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9794
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009011
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199797
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8689 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1158 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3810 % / 99.5032 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0340
|
|||
|
|
|||
|
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 | 6 | | 0.023297 |
|
|||
|
| 3 2 | 1 1 | 4 | | -0.023297 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.801653 |
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.249159 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.280036 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.249159 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.280036 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9616
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006805
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199884
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4094 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5752 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2637 % / 99.1611 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0761
|
|||
|
|
|||
|
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 | 6 | | -0.050119 |
|
|||
|
| 2 3 | 2 1 | 7 | | 0.019081 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.050119 |
|
|||
|
| 3 2 | 2 1 | 5 | | -0.019081 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.230100 |
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.384872 |
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.452194 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.414078 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.452194 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.414078 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9791
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015168
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199424
|
|||
|
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= 0.639784
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.582997 15.864154
|
|||
|
2 0.622930 16.950775
|
|||
|
3 0.641716 17.461973
|
|||
|
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= 0.641716
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.582956 15.863052
|
|||
|
2 0.622861 16.948904
|
|||
|
3 0.641671 17.460770
|
|||
|
|
|||
|
Converged root to diff. 0.000044 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -108.641542340876825
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8631 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2042 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0531 % / 99.7427 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0452
|
|||
|
|
|||
|
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 | 6 | | 0.030501 |
|
|||
|
| 2 3 | 2 1 | 7 | | -0.009232 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.030501 |
|
|||
|
| 3 2 | 2 1 | 5 | | -0.009232 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.497339 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.480843 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.497339 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.480843 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9794
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009038
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199796
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9489 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1223 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3805 % / 99.4972 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0350
|
|||
|
|
|||
|
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 | 6 | | 0.023918 |
|
|||
|
| 3 2 | 1 1 | 4 | | -0.023918 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.796100 |
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.253953 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.283117 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.253953 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.283117 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9614
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006994
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199878
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.4608 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5824 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2642 % / 99.1535 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0765
|
|||
|
|
|||
|
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 | 6 | | -0.050451 |
|
|||
|
| 2 3 | 2 1 | 7 | | 0.019147 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.050451 |
|
|||
|
| 3 2 | 2 1 | 5 | | -0.019147 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.229816 |
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.388591 |
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.451791 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.412794 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.451791 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.412794 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9791
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015263
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199417
|
|||
|
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= 0.622861
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.583350 15.873755
|
|||
|
2 0.623527 16.967032
|
|||
|
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= 0.623527
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.583336 15.873379
|
|||
|
2 0.623504 16.966401
|
|||
|
|
|||
|
Converged root to diff. 0.000023 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -108.659710052748267
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8734 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2046 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0531 % / 99.7423 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0453
|
|||
|
|
|||
|
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 | 6 | | 0.030529 |
|
|||
|
| 2 3 | 2 1 | 7 | | -0.009235 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.030529 |
|
|||
|
| 3 2 | 2 1 | 5 | | -0.009235 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.497343 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.480831 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.497343 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.480831 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9794
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009046
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199795
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9664 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1239 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3802 % / 99.4960 %
|
|||
|
|
|||
|
||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 3 | 1 1 | 6 | | 0.024065 |
|
|||
|
| 3 2 | 1 1 | 4 | | -0.024065 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.794774 |
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.255101 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.283889 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.255101 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.283889 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9613
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007039
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199876
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.583336
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.584160 15.895804
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.584160
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.584143 15.895349
|
|||
|
|
|||
|
Converged root to diff. 0.000017 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -108.699070473061781
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8953 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2051 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0531 % / 99.7417 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0453
|
|||
|
|
|||
|
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 | 6 | | 0.030575 |
|
|||
|
| 2 3 | 2 1 | 7 | | -0.009237 |
|
|||
|
| 3 2 | 1 1 | 4 | | 0.030575 |
|
|||
|
| 3 2 | 2 1 | 5 | | -0.009237 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.497342 |
|
|||
|
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.480809 |
|
|||
|
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.497342 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.480809 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9793
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009058
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199795
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1907
|
|||
|
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= 0.793356
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3427733878 9.3273383527
|
|||
|
2 0.5325529542 14.4915030501
|
|||
|
3 0.7855216869 21.3751324262
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -108.940440446346926
|
|||
|
@@ 5 2 -108.750660879912886
|
|||
|
@@ 5 3 -108.497692147305628
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3273 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3229 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6771 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1181
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | -0.690372 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.690372 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.039855 |
|
|||
|
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.039855 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.052667 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.072886 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.052667 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.072886 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196288
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038352
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4915 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8710 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1290 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5641
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 2 3 | 14 | | 0.206312 |
|
|||
|
| 6 2 | 1 1 | 19 | | 0.659548 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.659548 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.056149 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.050915 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.056149 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.050915 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9613
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196846
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035378
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.3751 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0961 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9039 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1986
|
|||
|
|
|||
|
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 | 13 | | 0.932537 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.082299 |
|
|||
|
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.069654 |
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.104711 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.104711 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.104769 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.062331 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.104769 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.062331 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9659
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190889
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059679
|
|||
|
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= 0.785522
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.342849 9.329402
|
|||
|
2 0.532768 14.497363
|
|||
|
3 0.785547 21.375812
|
|||
|
|
|||
|
Converged root to diff. -0.000025 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -108.497667188576443
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3294 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3239 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6761 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1189
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | -0.690374 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.690374 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.039852 |
|
|||
|
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.039852 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.052652 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.072848 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.052652 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.072848 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196290
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038346
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4974 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8710 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1290 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5641
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 2 3 | 14 | | 0.206393 |
|
|||
|
| 6 2 | 1 1 | 19 | | 0.659501 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.659501 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.056147 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.050876 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.056147 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.050876 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9612
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196846
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035378
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.3758 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1084 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8916 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2010
|
|||
|
|
|||
|
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 | 13 | | 0.932576 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.082284 |
|
|||
|
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.069657 |
|
|||
|
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.104654 |
|
|||
|
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.104654 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.104575 |
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.062304 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.104575 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.062304 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9658
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190901
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059638
|
|||
|
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= 0.532768
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.345023 9.388557
|
|||
|
2 0.538742 14.659922
|
|||
|
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= 0.538742
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.344977 9.387291
|
|||
|
2 0.538621 14.656628
|
|||
|
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= 0.538621
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.344978 9.387315
|
|||
|
2 0.538624 14.656692
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -108.744590305824914
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3873 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3679 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6321 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1510
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | -0.690480 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.690480 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.039798 |
|
|||
|
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.039798 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.052268 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.071277 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.052268 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.071277 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9861
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196334
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038116
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6567 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8782 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1218 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5707
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 2 3 | 14 | | 0.209201 |
|
|||
|
| 6 2 | 1 1 | 19 | | 0.658116 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.658116 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.055933 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.049789 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.055933 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.049789 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9598
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196853
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035337
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.344978
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.346349 9.424629
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.346349
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.346340 9.424392
|
|||
|
|
|||
|
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 -108.936873775736032
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.4244 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3956 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6044 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1715
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | -0.690547 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.690547 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.039754 |
|
|||
|
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.039754 |
|
|||
|
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.051999 |
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.070315 |
|
|||
|
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.051999 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.070315 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9860
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196363
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037970
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3780
|
|||
|
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= 0.717361
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2368802444 6.4458393432
|
|||
|
2 0.2860304549 7.7832846032
|
|||
|
3 0.7058213919 19.2063770776
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -109.046333589717889
|
|||
|
@@ 5 2 -108.997183379287151
|
|||
|
@@ 5 3 -108.577392442295562
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4458 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4779 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1333 % / 0.3889 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.8031
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | 0.697181 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.697181 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014782 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.014782 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199477
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014452
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7833 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4492 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0884 % / 0.4624 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.4367
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | 0.699118 |
|
|||
|
| 7 3 | 1 1 | 22 | | -0.699118 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015248 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.015248 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9889
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199448
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014844
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2064 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.2417 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3136 % / 7.4447 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4481
|
|||
|
|
|||
|
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 | 13 | | 0.937676 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.169819 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.169819 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9679
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192085
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055707
|
|||
|
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= 0.705821
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.236918 6.446859
|
|||
|
2 0.286099 7.785137
|
|||
|
3 0.705886 19.208148
|
|||
|
|
|||
|
Converged root to diff. -0.000065 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -108.577327379668063
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4469 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4779 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1333 % / 0.3889 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.8032
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | 0.697181 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.697181 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014782 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.014782 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199477
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014452
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7851 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4492 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0884 % / 0.4624 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.4367
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | 0.699118 |
|
|||
|
| 7 3 | 1 1 | 22 | | -0.699118 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015248 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.015248 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9889
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199448
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014844
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2081 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.2803 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3131 % / 7.4066 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4574
|
|||
|
|
|||
|
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 | 13 | | 0.937871 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.169290 |
|
|||
|
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.169290 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9679
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192125
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055569
|
|||
|
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= 0.286099
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.238197 6.481660
|
|||
|
2 0.288261 7.843975
|
|||
|
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= 0.288261
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.238192 6.481524
|
|||
|
2 0.288252 7.843735
|
|||
|
|
|||
|
Converged root to diff. 0.000009 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -108.994961858358678
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4815 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4817 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1327 % / 0.3857 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.8538
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | 0.697099 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.697099 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014618 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.014618 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9861
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199481
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014399
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8437 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4514 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0875 % / 0.4611 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.4635
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | 0.699048 |
|
|||
|
| 7 3 | 1 1 | 22 | | -0.699048 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015108 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.015108 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199451
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014814
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.238192
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.238321 6.485032
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.238321
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.238320 6.485025
|
|||
|
|
|||
|
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 -109.044893559785393
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4850 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4821 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1326 % / 0.3853 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.8591
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 19 | | 0.697093 |
|
|||
|
| 7 3 | 1 1 | 22 | | 0.697093 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014603 |
|
|||
|
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.014603 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9861
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199481
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014394
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1630
|
|||
|
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= 0.863285
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3171434015 8.6299109467
|
|||
|
2 0.7740181640 21.0621056459
|
|||
|
3 0.8101433169 22.0451210613
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -108.966070432701954
|
|||
|
@@ 6 2 -108.509195670162825
|
|||
|
@@ 6 3 -108.473070517258350
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6299 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.6466 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.3534 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5495
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.955352 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.058706 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.175343 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.109485 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.067251 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9815
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192506
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054234
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.0621 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 49.5057 %
|
|||
|
|
|||
|
Double Excitation Contribution : 50.4943 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.9902
|
|||
|
|
|||
|
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 | 10 | | 0.542917 |
|
|||
|
| 6 1 | 1 2 | 4 | | 0.406287 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.550076 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.372861 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9494
|
|||
|
|
|||
|
Printed all single excitations greater than 0.140721
|
|||
|
|
|||
|
Printed all double excitations greater than 0.142119
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0451 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 66.4864 %
|
|||
|
|
|||
|
Double Excitation Contribution : 33.5136 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.4085
|
|||
|
|
|||
|
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 | 10 | | -0.767555 |
|
|||
|
| 6 1 | 1 2 | 4 | | 0.229420 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.286321 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.150392 |
|
|||
|
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | -0.231945 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.367874 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9672
|
|||
|
|
|||
|
Printed all single excitations greater than 0.163078
|
|||
|
|
|||
|
Printed all double excitations greater than 0.115782
|
|||
|
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= 0.810143
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.317306 8.634343
|
|||
|
2 0.775225 21.094938
|
|||
|
3 0.811037 22.069436
|
|||
|
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= 0.811037
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.317304 8.634280
|
|||
|
2 0.775204 21.094387
|
|||
|
3 0.811022 22.069040
|
|||
|
|
|||
|
Converged root to diff. 0.000015 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -108.472191497733505
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6343 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.6833 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.3167 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5591
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.955544 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.058626 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.174819 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.109129 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.067042 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9816
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192544
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054099
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.0944 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 50.6743 %
|
|||
|
|
|||
|
Double Excitation Contribution : 49.3257 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.0136
|
|||
|
|
|||
|
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 | 10 | | 0.555203 |
|
|||
|
| 6 1 | 1 2 | 4 | | 0.404022 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.543960 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.366614 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9496
|
|||
|
|
|||
|
Printed all single excitations greater than 0.142372
|
|||
|
|
|||
|
Printed all double excitations greater than 0.140464
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0690 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 65.6507 %
|
|||
|
|
|||
|
Double Excitation Contribution : 34.3493 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.3825
|
|||
|
|
|||
|
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 | 10 | | -0.759618 |
|
|||
|
| 6 1 | 1 2 | 4 | | 0.237496 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.295403 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.152182 |
|
|||
|
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | -0.229609 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.372829 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9672
|
|||
|
|
|||
|
Printed all single excitations greater than 0.162050
|
|||
|
|
|||
|
Printed all double excitations greater than 0.117217
|
|||
|
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= 0.775204
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.317411 8.637206
|
|||
|
2 0.775971 21.115242
|
|||
|
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= 0.775971
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.317409 8.637152
|
|||
|
2 0.775954 21.114796
|
|||
|
|
|||
|
Converged root to diff. 0.000016 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -108.507259342923874
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6372 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.7066 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.2934 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5653
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.955667 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.058584 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.174489 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.108887 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.066919 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9816
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192569
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054013
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.1148 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 51.4455 %
|
|||
|
|
|||
|
Double Excitation Contribution : 48.5545 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.0293
|
|||
|
|
|||
|
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 | 10 | | 0.563267 |
|
|||
|
| 6 1 | 1 2 | 4 | | 0.402389 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.539865 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.362461 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9497
|
|||
|
|
|||
|
Printed all single excitations greater than 0.143451
|
|||
|
|
|||
|
Printed all double excitations greater than 0.139362
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.317409
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.318662 8.671222
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.318662
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.318659 8.671150
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -108.964554933829390
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6711 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.9521 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.0479 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6316
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.956956 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.058089 |
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.170981 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.106395 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.065568 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192823
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053096
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3240
|
|||
|
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= 0.817488
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2667501866 7.2586418168
|
|||
|
2 0.7301685768 19.8688976803
|
|||
|
3 0.7518037700 20.4576212350
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -109.016463647515181
|
|||
|
@@ 6 2 -108.553045257395624
|
|||
|
@@ 6 3 -108.531410064191931
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2586 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5248 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2743 % / 1.2008 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1725
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.984435 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.036105 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.063716 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.033740 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.028506 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198519
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024291
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.8689 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 27.2059 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 13.7558 % / 59.0383 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6113
|
|||
|
|
|||
|
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 | 10 | | 0.475316 |
|
|||
|
| 5 2 | 2 1 | 11 | | -0.106513 |
|
|||
|
| 6 1 | 1 2 | 4 | | 0.148641 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.517870 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.361101 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.535965 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9722
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.104319
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.170639
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.4576 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2902 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3755 % / 5.3342 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0637
|
|||
|
|
|||
|
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 | 10 | | 0.904695 |
|
|||
|
| 5 2 | 2 1 | 11 | | -0.208085 |
|
|||
|
| 6 1 | 1 2 | 4 | | -0.250658 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.145514 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | 0.047824 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.149827 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9851
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194206
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047790
|
|||
|
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= 0.751804
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.266970 7.264634
|
|||
|
2 0.732199 19.924142
|
|||
|
3 0.752498 20.476523
|
|||
|
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= 0.752498
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.266969 7.264601
|
|||
|
2 0.732179 19.923613
|
|||
|
3 0.752493 20.476389
|
|||
|
|
|||
|
Converged root to diff. 0.000005 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -108.530720354892537
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2646 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5312 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2732 % / 1.1956 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1903
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.984462 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.036049 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.063514 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.033637 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.028369 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198526
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024239
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.9236 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 29.4040 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 13.2574 % / 57.3386 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6454
|
|||
|
|
|||
|
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 | 10 | | 0.498483 |
|
|||
|
| 5 2 | 2 1 | 11 | | -0.111555 |
|
|||
|
| 6 1 | 1 2 | 4 | | 0.143081 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.511267 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.354379 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.527408 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9729
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.108451
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.168043
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.4764 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1587 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4145 % / 5.4268 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0149
|
|||
|
|
|||
|
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 | 10 | | 0.903180 |
|
|||
|
| 5 2 | 2 1 | 11 | | -0.207738 |
|
|||
|
| 6 1 | 1 2 | 4 | | -0.253522 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.143990 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | 0.051652 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.154886 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194071
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048338
|
|||
|
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= 0.732179
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.267032 7.266313
|
|||
|
2 0.732780 19.939955
|
|||
|
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= 0.732780
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.267031 7.266286
|
|||
|
2 0.732766 19.939567
|
|||
|
|
|||
|
Converged root to diff. 0.000014 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -108.550448215750805
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2663 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5328 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2729 % / 1.1943 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1948
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.984468 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.036032 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.063463 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.033615 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.028332 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198527
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024226
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.9396 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 30.1455 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 13.0879 % / 56.7666 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6569
|
|||
|
|
|||
|
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 | 10 | | 0.506086 |
|
|||
|
| 5 2 | 2 1 | 11 | | -0.113213 |
|
|||
|
| 6 1 | 1 2 | 4 | | 0.141049 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.509117 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.352061 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.524409 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9731
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.109810
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.167158
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.267031
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.268355 7.302319
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.268355
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.268354 7.302274
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -109.014860195228039
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3023 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5706 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2661 % / 1.1633 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3042
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 3 | 7 | | 0.984633 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.035663 |
|
|||
|
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.062216 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.032940 |
|
|||
|
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.027546 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9882
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198565
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023912
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1630
|
|||
|
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= 0.863285
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3171434015 8.6299109467
|
|||
|
2 0.7740181640 21.0621056459
|
|||
|
3 0.8101433169 22.0451210613
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -108.966070432701969
|
|||
|
@@ 7 2 -108.509195670162839
|
|||
|
@@ 7 3 -108.473070517258350
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6299 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.6466 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.3534 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5495
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.955352 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.058706 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.175343 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.109485 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.067251 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9815
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192506
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054234
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.0621 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 49.5057 %
|
|||
|
|
|||
|
Double Excitation Contribution : 50.4943 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.9902
|
|||
|
|
|||
|
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 | 11 | | 0.542917 |
|
|||
|
| 7 1 | 1 2 | 4 | | 0.406287 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.550076 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.372861 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9494
|
|||
|
|
|||
|
Printed all single excitations greater than 0.140721
|
|||
|
|
|||
|
Printed all double excitations greater than 0.142119
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0451 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 66.4864 %
|
|||
|
|
|||
|
Double Excitation Contribution : 33.5136 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.4085
|
|||
|
|
|||
|
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 | 11 | | -0.767555 |
|
|||
|
| 7 1 | 1 2 | 4 | | 0.229420 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.286321 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.150392 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.367874 |
|
|||
|
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | -0.231945 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9672
|
|||
|
|
|||
|
Printed all single excitations greater than 0.163078
|
|||
|
|
|||
|
Printed all double excitations greater than 0.115782
|
|||
|
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= 0.810143
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.317306 8.634343
|
|||
|
2 0.775225 21.094938
|
|||
|
3 0.811037 22.069436
|
|||
|
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= 0.811037
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.317304 8.634280
|
|||
|
2 0.775204 21.094387
|
|||
|
3 0.811022 22.069040
|
|||
|
|
|||
|
Converged root to diff. 0.000015 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -108.472191497733505
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6343 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.6833 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.3167 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5591
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.955544 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.058626 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.174819 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.109129 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.067042 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9816
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192544
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054099
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.0944 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 50.6743 %
|
|||
|
|
|||
|
Double Excitation Contribution : 49.3257 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.0136
|
|||
|
|
|||
|
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 | 11 | | 0.555203 |
|
|||
|
| 7 1 | 1 2 | 4 | | 0.404022 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.543960 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.366614 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9496
|
|||
|
|
|||
|
Printed all single excitations greater than 0.142372
|
|||
|
|
|||
|
Printed all double excitations greater than 0.140464
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0690 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 65.6507 %
|
|||
|
|
|||
|
Double Excitation Contribution : 34.3493 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.3825
|
|||
|
|
|||
|
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 | 11 | | -0.759618 |
|
|||
|
| 7 1 | 1 2 | 4 | | 0.237496 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.295403 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.152182 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.372829 |
|
|||
|
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | -0.229609 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9672
|
|||
|
|
|||
|
Printed all single excitations greater than 0.162050
|
|||
|
|
|||
|
Printed all double excitations greater than 0.117217
|
|||
|
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= 0.775204
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.317411 8.637206
|
|||
|
2 0.775971 21.115242
|
|||
|
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= 0.775971
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.317409 8.637152
|
|||
|
2 0.775954 21.114796
|
|||
|
|
|||
|
Converged root to diff. 0.000016 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -108.507259342923888
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6372 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.7066 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.2934 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5653
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.955667 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.058584 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.174489 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.108887 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.066919 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9816
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192569
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054013
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.1148 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 51.4455 %
|
|||
|
|
|||
|
Double Excitation Contribution : 48.5545 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.0293
|
|||
|
|
|||
|
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 | 11 | | 0.563267 |
|
|||
|
| 7 1 | 1 2 | 4 | | 0.402389 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.539865 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.362461 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9497
|
|||
|
|
|||
|
Printed all single excitations greater than 0.143451
|
|||
|
|
|||
|
Printed all double excitations greater than 0.139362
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.317409
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.318662 8.671222
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.318662
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.318659 8.671150
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -108.964554933829405
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6711 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.9521 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.0479 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6316
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.956956 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.058089 |
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.170981 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.106395 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.065568 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192823
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053096
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3240
|
|||
|
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= 0.817488
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2667501866 7.2586418168
|
|||
|
2 0.7301685768 19.8688976803
|
|||
|
3 0.7518037700 20.4576212350
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -109.016463647515195
|
|||
|
@@ 7 2 -108.553045257395624
|
|||
|
@@ 7 3 -108.531410064191931
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2586 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5248 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2743 % / 1.2008 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1725
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.984435 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.036105 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.033740 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.063716 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.028506 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198519
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024291
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.8689 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 27.2059 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 13.7558 % / 59.0383 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6113
|
|||
|
|
|||
|
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 | 11 | | 0.475316 |
|
|||
|
| 5 3 | 2 1 | 12 | | -0.106513 |
|
|||
|
| 7 1 | 1 2 | 4 | | 0.148641 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.517870 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.361101 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.535965 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9722
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.104319
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.170639
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.4576 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2902 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3755 % / 5.3342 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0637
|
|||
|
|
|||
|
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 | 11 | | 0.904695 |
|
|||
|
| 5 3 | 2 1 | 12 | | -0.208085 |
|
|||
|
| 7 1 | 1 2 | 4 | | -0.250658 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | -0.047824 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.149827 |
|
|||
|
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.145514 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9851
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194206
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047790
|
|||
|
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= 0.751804
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.266970 7.264634
|
|||
|
2 0.732199 19.924142
|
|||
|
3 0.752498 20.476523
|
|||
|
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= 0.752498
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.266969 7.264601
|
|||
|
2 0.732179 19.923613
|
|||
|
3 0.752493 20.476389
|
|||
|
|
|||
|
Converged root to diff. 0.000005 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -108.530720354892537
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2646 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5312 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2732 % / 1.1956 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1903
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.984462 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.036049 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.033637 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.063514 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.028369 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198526
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024239
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.9236 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 29.4040 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 13.2574 % / 57.3386 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6454
|
|||
|
|
|||
|
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 | 11 | | 0.498483 |
|
|||
|
| 5 3 | 2 1 | 12 | | -0.111555 |
|
|||
|
| 7 1 | 1 2 | 4 | | 0.143081 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.511267 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.354379 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.527408 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9729
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.108451
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.168043
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.4764 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1587 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4145 % / 5.4268 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0149
|
|||
|
|
|||
|
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 | 11 | | 0.903180 |
|
|||
|
| 5 3 | 2 1 | 12 | | -0.207738 |
|
|||
|
| 7 1 | 1 2 | 4 | | -0.253522 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | -0.051652 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.154886 |
|
|||
|
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.143990 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194071
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048338
|
|||
|
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= 0.732179
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.267032 7.266313
|
|||
|
2 0.732780 19.939955
|
|||
|
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= 0.732780
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.267031 7.266286
|
|||
|
2 0.732766 19.939567
|
|||
|
|
|||
|
Converged root to diff. 0.000014 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -108.550448215750819
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2663 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5328 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2729 % / 1.1943 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1948
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.984468 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.036032 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.033615 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.063463 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.028332 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198527
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024226
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.9396 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 30.1455 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 13.0879 % / 56.7666 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6569
|
|||
|
|
|||
|
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 | 11 | | 0.506086 |
|
|||
|
| 5 3 | 2 1 | 12 | | -0.113213 |
|
|||
|
| 7 1 | 1 2 | 4 | | 0.141049 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.509117 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.352061 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.524409 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9731
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.109810
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.167158
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.267031
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.268355 7.302319
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.268355
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.268354 7.302274
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -109.014860195228039
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3023 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5706 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2661 % / 1.1633 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3042
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 3 | 7 | | 0.984633 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.035663 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.032940 |
|
|||
|
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.062216 |
|
|||
|
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.027546 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9882
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198565
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023912
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1378
|
|||
|
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= 1.006184
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3253831474 8.8541258382
|
|||
|
2 0.3404342923 9.2636883251
|
|||
|
3 0.8945349986 24.3415355365
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -108.957830686798019
|
|||
|
@@ 8 2 -108.942779541892634
|
|||
|
@@ 8 3 -108.388678835544795
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8541 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9569 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0431 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9243
|
|||
|
|
|||
|
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 | 7 | | 0.695465 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.695465 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.007329 |
|
|||
|
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.007329 |
|
|||
|
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.007627 |
|
|||
|
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.007627 |
|
|||
|
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.012422 |
|
|||
|
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | -0.010687 |
|
|||
|
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.012422 |
|
|||
|
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | 0.010687 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012671 |
|
|||
|
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.007670 |
|
|||
|
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.020274 |
|
|||
|
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.014320 |
|
|||
|
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.017665 |
|
|||
|
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.020242 |
|
|||
|
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014312 |
|
|||
|
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016091 |
|
|||
|
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.014941 |
|
|||
|
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.006028 |
|
|||
|
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012671 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.007670 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.017665 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.020242 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.020274 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.014320 |
|
|||
|
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014312 |
|
|||
|
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.014941 |
|
|||
|
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.006028 |
|
|||
|
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016091 |
|
|||
|
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.009860 |
|
|||
|
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.006231 |
|
|||
|
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.009860 |
|
|||
|
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.006231 |
|
|||
|
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022162 |
|
|||
|
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.007175 |
|
|||
|
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022162 |
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.010289 |
|
|||
|
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.006411 |
|
|||
|
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.007849 |
|
|||
|
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.013120 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.007128 |
|
|||
|
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009413 |
|
|||
|
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.011787 |
|
|||
|
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.013120 |
|
|||
|
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.012655 |
|
|||
|
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | 0.005775 |
|
|||
|
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | 0.008197 |
|
|||
|
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006661 |
|
|||
|
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.006149 |
|
|||
|
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.012655 |
|
|||
|
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.008197 |
|
|||
|
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.023011 |
|
|||
|
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.007130 |
|
|||
|
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.006149 |
|
|||
|
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.023011 |
|
|||
|
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006661 |
|
|||
|
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.010139 |
|
|||
|
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.007175 |
|
|||
|
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022162 |
|
|||
|
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022162 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.010289 |
|
|||
|
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.006411 |
|
|||
|
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.007849 |
|
|||
|
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.007128 |
|
|||
|
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009413 |
|
|||
|
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.011787 |
|
|||
|
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.013120 |
|
|||
|
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.013120 |
|
|||
|
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006661 |
|
|||
|
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.012655 |
|
|||
|
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | -0.005775 |
|
|||
|
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.008197 |
|
|||
|
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | -0.008197 |
|
|||
|
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.006149 |
|
|||
|
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.012655 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.007130 |
|
|||
|
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.023011 |
|
|||
|
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006661 |
|
|||
|
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.006149 |
|
|||
|
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.023011 |
|
|||
|
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.010139 |
|
|||
|
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012671 |
|
|||
|
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.010472 |
|
|||
|
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014312 |
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.010064 |
|
|||
|
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016109 |
|
|||
|
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.007670 |
|
|||
|
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.008914 |
|
|||
|
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.007360 |
|
|||
|
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019788 |
|
|||
|
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.010717 |
|
|||
|
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006643 |
|
|||
|
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007614 |
|
|||
|
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.016394 |
|
|||
|
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | -0.007881 |
|
|||
|
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020938 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.007670 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.010472 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012671 |
|
|||
|
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.016394 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.010064 |
|
|||
|
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.008914 |
|
|||
|
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.007360 |
|
|||
|
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020938 |
|
|||
|
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.010717 |
|
|||
|
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006643 |
|
|||
|
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007614 |
|
|||
|
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | 0.007881 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014312 |
|
|||
|
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019788 |
|
|||
|
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016109 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9926
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197946
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005717
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2637 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2734 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7266 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0828
|
|||
|
|
|||
|
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 | 7 | | 0.690248 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.690248 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.053056 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.074672 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.053056 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.074672 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196238
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038609
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.3415 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0433 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9567 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0208
|
|||
|
|
|||
|
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 | 7 | | 0.013988 |
|
|||
|
| 6 3 | 2 1 | 8 | | 0.004478 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.013988 |
|
|||
|
| 7 2 | 2 1 | 5 | | -0.004478 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.683821 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.683820 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9673
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004160
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199957
|
|||
|
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= 0.894535
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.326541 8.885629
|
|||
|
2 0.341731 9.298967
|
|||
|
3 0.898915 24.460730
|
|||
|
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= 0.898915
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.326500 8.884511
|
|||
|
2 0.341685 9.297711
|
|||
|
3 0.898751 24.456246
|
|||
|
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= 0.898751
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.326501 8.884553
|
|||
|
2 0.341686 9.297758
|
|||
|
3 0.898757 24.456415
|
|||
|
|
|||
|
Converged root to diff. -0.000006 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -108.384457082981854
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8846 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9528 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0472 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9172
|
|||
|
|
|||
|
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 | 7 | | 0.695421 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.695421 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.007335 |
|
|||
|
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.007335 |
|
|||
|
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.007646 |
|
|||
|
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.007646 |
|
|||
|
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.012435 |
|
|||
|
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | -0.010701 |
|
|||
|
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.012435 |
|
|||
|
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | 0.010701 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012664 |
|
|||
|
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.007664 |
|
|||
|
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.020427 |
|
|||
|
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.014460 |
|
|||
|
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.017785 |
|
|||
|
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.020356 |
|
|||
|
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014302 |
|
|||
|
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016088 |
|
|||
|
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.014932 |
|
|||
|
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.006030 |
|
|||
|
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012664 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.007664 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.017785 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.020356 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.020427 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.014460 |
|
|||
|
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014302 |
|
|||
|
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.014932 |
|
|||
|
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.006030 |
|
|||
|
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016088 |
|
|||
|
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.009878 |
|
|||
|
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.006244 |
|
|||
|
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.009878 |
|
|||
|
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.006244 |
|
|||
|
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022153 |
|
|||
|
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.007186 |
|
|||
|
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022153 |
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.010269 |
|
|||
|
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.006394 |
|
|||
|
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.007849 |
|
|||
|
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.013117 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.007127 |
|
|||
|
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009411 |
|
|||
|
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.011787 |
|
|||
|
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.013117 |
|
|||
|
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.012657 |
|
|||
|
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | 0.005773 |
|
|||
|
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | 0.008205 |
|
|||
|
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006663 |
|
|||
|
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.006143 |
|
|||
|
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.012657 |
|
|||
|
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.008205 |
|
|||
|
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.023003 |
|
|||
|
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.007131 |
|
|||
|
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.006143 |
|
|||
|
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.023003 |
|
|||
|
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006663 |
|
|||
|
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.010141 |
|
|||
|
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.007186 |
|
|||
|
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022153 |
|
|||
|
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022153 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.010269 |
|
|||
|
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.006394 |
|
|||
|
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.007849 |
|
|||
|
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.007127 |
|
|||
|
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009411 |
|
|||
|
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.011787 |
|
|||
|
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.013117 |
|
|||
|
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.013117 |
|
|||
|
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006663 |
|
|||
|
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.012657 |
|
|||
|
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | -0.005773 |
|
|||
|
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.008205 |
|
|||
|
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | -0.008205 |
|
|||
|
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.006143 |
|
|||
|
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.012657 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.007131 |
|
|||
|
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.023003 |
|
|||
|
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006663 |
|
|||
|
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.006143 |
|
|||
|
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.023003 |
|
|||
|
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.010141 |
|
|||
|
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012664 |
|
|||
|
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.010625 |
|
|||
|
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014302 |
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.010005 |
|
|||
|
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016091 |
|
|||
|
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.007664 |
|
|||
|
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.008824 |
|
|||
|
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.007356 |
|
|||
|
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019759 |
|
|||
|
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.010707 |
|
|||
|
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006645 |
|
|||
|
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007608 |
|
|||
|
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.016522 |
|
|||
|
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | -0.007827 |
|
|||
|
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020915 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.007664 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.010625 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012664 |
|
|||
|
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.016522 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.010005 |
|
|||
|
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.008824 |
|
|||
|
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.007356 |
|
|||
|
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020915 |
|
|||
|
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.010707 |
|
|||
|
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006645 |
|
|||
|
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007608 |
|
|||
|
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | 0.007827 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014302 |
|
|||
|
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019759 |
|
|||
|
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016091 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9925
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197942
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005723
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2978 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3007 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6993 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1022
|
|||
|
|
|||
|
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 | 7 | | 0.690315 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.690315 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.052836 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.073687 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.052836 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.073687 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196266
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038467
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4564 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0426 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9574 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0206
|
|||
|
|
|||
|
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 | 7 | | 0.013889 |
|
|||
|
| 6 3 | 2 1 | 8 | | 0.004407 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.013889 |
|
|||
|
| 7 2 | 2 1 | 5 | | -0.004407 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.683870 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.683869 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9674
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004127
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199957
|
|||
|
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= 0.341686
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.330694 8.998641
|
|||
|
2 0.346370 9.425203
|
|||
|
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= 0.346370
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.330668 8.997920
|
|||
|
2 0.346340 9.424395
|
|||
|
|
|||
|
Converged root to diff. 0.000030 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -108.936873679798168
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9979 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9410 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0590 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8970
|
|||
|
|
|||
|
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 | 7 | | 0.695268 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.695268 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.007365 |
|
|||
|
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.007365 |
|
|||
|
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.007721 |
|
|||
|
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.007721 |
|
|||
|
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.012483 |
|
|||
|
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | -0.010765 |
|
|||
|
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.012483 |
|
|||
|
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | 0.010765 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012627 |
|
|||
|
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.007638 |
|
|||
|
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.020923 |
|
|||
|
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.014896 |
|
|||
|
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.018173 |
|
|||
|
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.020706 |
|
|||
|
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014260 |
|
|||
|
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016073 |
|
|||
|
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.014892 |
|
|||
|
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.006045 |
|
|||
|
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012627 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.007638 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.018173 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.020706 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.020923 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.014896 |
|
|||
|
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014260 |
|
|||
|
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.014892 |
|
|||
|
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.006045 |
|
|||
|
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016073 |
|
|||
|
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.009945 |
|
|||
|
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.006299 |
|
|||
|
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.009945 |
|
|||
|
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.006299 |
|
|||
|
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022112 |
|
|||
|
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.007222 |
|
|||
|
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022112 |
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.010166 |
|
|||
|
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.006313 |
|
|||
|
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.007848 |
|
|||
|
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.013103 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.007123 |
|
|||
|
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009400 |
|
|||
|
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.011782 |
|
|||
|
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.013103 |
|
|||
|
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.012656 |
|
|||
|
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | 0.005763 |
|
|||
|
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | 0.008228 |
|
|||
|
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006669 |
|
|||
|
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.006124 |
|
|||
|
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.012656 |
|
|||
|
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.008228 |
|
|||
|
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.022964 |
|
|||
|
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.007136 |
|
|||
|
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.006124 |
|
|||
|
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.022964 |
|
|||
|
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006669 |
|
|||
|
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.010141 |
|
|||
|
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.007222 |
|
|||
|
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022112 |
|
|||
|
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022112 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.010166 |
|
|||
|
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.006313 |
|
|||
|
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.007848 |
|
|||
|
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.007123 |
|
|||
|
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009400 |
|
|||
|
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.011782 |
|
|||
|
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.013103 |
|
|||
|
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.013103 |
|
|||
|
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006669 |
|
|||
|
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.012656 |
|
|||
|
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | -0.005763 |
|
|||
|
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.008228 |
|
|||
|
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | -0.008228 |
|
|||
|
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.006124 |
|
|||
|
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.012656 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.007136 |
|
|||
|
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.022964 |
|
|||
|
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006669 |
|
|||
|
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.006124 |
|
|||
|
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.022964 |
|
|||
|
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.010141 |
|
|||
|
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012627 |
|
|||
|
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.011119 |
|
|||
|
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014260 |
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.009775 |
|
|||
|
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016017 |
|
|||
|
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.007638 |
|
|||
|
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.008464 |
|
|||
|
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.007341 |
|
|||
|
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019635 |
|
|||
|
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.010668 |
|
|||
|
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006652 |
|
|||
|
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007586 |
|
|||
|
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.016928 |
|
|||
|
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | -0.007628 |
|
|||
|
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020816 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.007638 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.011119 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012627 |
|
|||
|
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.016928 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.009775 |
|
|||
|
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.008464 |
|
|||
|
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.007341 |
|
|||
|
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020816 |
|
|||
|
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.010668 |
|
|||
|
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006652 |
|
|||
|
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007586 |
|
|||
|
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | 0.007628 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014260 |
|
|||
|
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019635 |
|
|||
|
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016017 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9924
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197930
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005740
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.4244 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3960 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6040 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1718
|
|||
|
|
|||
|
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 | 7 | | 0.690548 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.690548 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.052000 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.070296 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.052000 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.070296 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196363
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037968
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.330668
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.330756 9.000326
|
|||
|
|
|||
|
Converged root to diff. -0.000088 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -108.952457941771712
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0003 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9410 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0590 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8970
|
|||
|
|
|||
|
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 | 7 | | 0.695268 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.695268 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.007365 |
|
|||
|
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.007365 |
|
|||
|
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.007721 |
|
|||
|
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.007721 |
|
|||
|
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.012483 |
|
|||
|
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | -0.010765 |
|
|||
|
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.012483 |
|
|||
|
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | 0.010765 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012627 |
|
|||
|
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.007638 |
|
|||
|
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.020923 |
|
|||
|
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.014896 |
|
|||
|
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.018173 |
|
|||
|
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.020706 |
|
|||
|
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014260 |
|
|||
|
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016073 |
|
|||
|
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.014892 |
|
|||
|
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.006045 |
|
|||
|
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012627 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | -0.007638 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.018173 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.020706 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.020923 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.014896 |
|
|||
|
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014260 |
|
|||
|
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.014892 |
|
|||
|
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.006045 |
|
|||
|
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016073 |
|
|||
|
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | 0.009945 |
|
|||
|
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | -0.006299 |
|
|||
|
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | -0.009945 |
|
|||
|
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | 0.006299 |
|
|||
|
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022112 |
|
|||
|
| 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | 0.007222 |
|
|||
|
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022112 |
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.010166 |
|
|||
|
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.006313 |
|
|||
|
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | 0.007848 |
|
|||
|
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.013103 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | -0.007123 |
|
|||
|
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.009400 |
|
|||
|
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.011782 |
|
|||
|
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.013103 |
|
|||
|
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.012656 |
|
|||
|
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | 0.005763 |
|
|||
|
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | 0.008228 |
|
|||
|
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006669 |
|
|||
|
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.006124 |
|
|||
|
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.012656 |
|
|||
|
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.008228 |
|
|||
|
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.022964 |
|
|||
|
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.007136 |
|
|||
|
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.006124 |
|
|||
|
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.022964 |
|
|||
|
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006669 |
|
|||
|
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.010141 |
|
|||
|
| 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | -0.007222 |
|
|||
|
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022112 |
|
|||
|
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022112 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.010166 |
|
|||
|
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.006313 |
|
|||
|
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | -0.007848 |
|
|||
|
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | 0.007123 |
|
|||
|
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.009400 |
|
|||
|
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.011782 |
|
|||
|
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.013103 |
|
|||
|
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.013103 |
|
|||
|
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006669 |
|
|||
|
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.012656 |
|
|||
|
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | -0.005763 |
|
|||
|
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.008228 |
|
|||
|
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | -0.008228 |
|
|||
|
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.006124 |
|
|||
|
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.012656 |
|
|||
|
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.007136 |
|
|||
|
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.022964 |
|
|||
|
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006669 |
|
|||
|
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.006124 |
|
|||
|
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.022964 |
|
|||
|
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.010141 |
|
|||
|
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012627 |
|
|||
|
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.011119 |
|
|||
|
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014260 |
|
|||
|
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.009775 |
|
|||
|
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016017 |
|
|||
|
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | 0.007638 |
|
|||
|
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.008464 |
|
|||
|
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.007341 |
|
|||
|
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019635 |
|
|||
|
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.010668 |
|
|||
|
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006652 |
|
|||
|
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007586 |
|
|||
|
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.016928 |
|
|||
|
| 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | -0.007628 |
|
|||
|
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020816 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | 0.007638 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.011119 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012627 |
|
|||
|
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.016928 |
|
|||
|
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | 0.009775 |
|
|||
|
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.008464 |
|
|||
|
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.007341 |
|
|||
|
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020816 |
|
|||
|
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.010668 |
|
|||
|
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006652 |
|
|||
|
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007586 |
|
|||
|
| 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | 0.007628 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014260 |
|
|||
|
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019635 |
|
|||
|
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016017 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9924
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197930
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005740
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2745
|
|||
|
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= 0.825245
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2853229149 7.7640314600
|
|||
|
2 0.3150258400 8.5722891693
|
|||
|
3 0.7388547654 20.1052608956
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -108.997890919304282
|
|||
|
@@ 8 2 -108.968187994119504
|
|||
|
@@ 8 3 -108.544359068797888
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7640 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4486 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0887 % / 0.4627 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.4301
|
|||
|
|
|||
|
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 | 7 | | 0.699140 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.699140 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.015290 |
|
|||
|
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.015290 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199448
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014851
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5723 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9310 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1124 % / 0.9567 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6199
|
|||
|
|
|||
|
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 | 7 | | 0.698687 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.698687 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.026877 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.037722 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.026877 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.037722 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9903
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198928
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020679
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.1053 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.1031 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3972 % / 98.4997 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1056
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 2 | 11 | | -0.053186 |
|
|||
|
| 8 1 | 1 3 | 3 | | 0.090062 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.691525 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.691525 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.021005
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198894
|
|||
|
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= 0.738855
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.285897 7.779657
|
|||
|
2 0.315795 8.593217
|
|||
|
3 0.741197 20.168989
|
|||
|
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= 0.741197
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.285883 7.779271
|
|||
|
2 0.315778 8.592747
|
|||
|
3 0.741136 20.167338
|
|||
|
|
|||
|
Converged root to diff. 0.000061 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -108.542077760205430
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7793 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4491 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0885 % / 0.4624 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.4356
|
|||
|
|
|||
|
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 | 7 | | 0.699125 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.699125 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.015261 |
|
|||
|
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.015261 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9889
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199448
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014845
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5927 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9376 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1121 % / 0.9503 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6503
|
|||
|
|
|||
|
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 | 7 | | 0.698692 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.698692 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.026782 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.037374 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.026782 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.037374 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9902
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198935
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020614
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.1673 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.1098 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3952 % / 98.4950 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1059
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 2 | 11 | | -0.053423 |
|
|||
|
| 8 1 | 1 3 | 3 | | 0.090303 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.691505 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.691505 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.021069
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198887
|
|||
|
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= 0.315778
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.288131 7.840450
|
|||
|
2 0.318789 8.674677
|
|||
|
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= 0.318789
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.288119 7.840107
|
|||
|
2 0.318773 8.674262
|
|||
|
|
|||
|
Converged root to diff. 0.000015 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -108.964440559959115
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8401 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4512 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0876 % / 0.4612 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.4616
|
|||
|
|
|||
|
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 | 7 | | 0.699052 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.699052 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.015117 |
|
|||
|
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.015117 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199450
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014816
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6743 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9638 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1110 % / 0.9252 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7727
|
|||
|
|
|||
|
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 | 7 | | 0.698709 |
|
|||
|
| 7 2 | 1 1 | 4 | | -0.698709 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.026437 |
|
|||
|
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.036011 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.026437 |
|
|||
|
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.036011 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9901
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198961
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020359
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.288119
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.288245 7.843558
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.288245
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.288245 7.843544
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -108.994968889339958
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8435 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4512 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0876 % / 0.4612 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.4616
|
|||
|
|
|||
|
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 | 7 | | 0.699052 |
|
|||
|
| 7 2 | 1 1 | 4 | | 0.699052 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.015117 |
|
|||
|
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.015117 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199450
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014816
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.9338493855
|
|||
|
Total MP2 energy: -109.2718267513
|
|||
|
Total CC2 energy: -109.2789987973
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.9191142 | 25.01037 | 201722.257 | 92.55 |
|
|||
|
| ^1Ag | 2 | 1.0190001 | 27.72840 | 223644.670 | 95.75 |
|
|||
|
| ^1Ag | 3 | 1.0430388 | 28.38253 | 228920.554 | 92.85 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.8677672 | 23.61315 | 190452.888 | 98.32 |
|
|||
|
| ^3Ag | 2 | 0.9652595 | 26.26605 | 211849.976 | 98.48 |
|
|||
|
| ^3Ag | 3 | 0.9959277 | 27.10057 | 218580.863 | 97.85 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.5177820 | 14.08957 | 113640.018 | 91.76 |
|
|||
|
| ^1B3u | 2 | 1.0148351 | 27.61507 | 222730.549 | 93.46 |
|
|||
|
| ^1B3u | 3 | 1.0630073 | 28.92590 | 233303.143 | 98.09 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.4170779 | 11.34927 | 91538.014 | 98.31 |
|
|||
|
| ^3B3u | 2 | 0.9901307 | 26.94283 | 217308.570 | 98.13 |
|
|||
|
| ^3B3u | 3 | 1.0202539 | 27.76252 | 223919.845 | 99.17 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.5177820 | 14.08957 | 113640.018 | 91.76 |
|
|||
|
| ^1B2u | 2 | 1.0148351 | 27.61507 | 222730.549 | 93.46 |
|
|||
|
| ^1B2u | 3 | 1.0630073 | 28.92590 | 233303.143 | 98.09 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.4170779 | 11.34927 | 91538.014 | 98.31 |
|
|||
|
| ^3B2u | 2 | 0.9901307 | 26.94283 | 217308.570 | 98.13 |
|
|||
|
| ^3B2u | 3 | 1.0202539 | 27.76252 | 223919.845 | 99.17 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 1.0591875 | 28.82196 | 232464.774 | 93.14 |
|
|||
|
| ^1B1g | 2 | 1.0633399 | 28.93495 | 233376.140 | 93.88 |
|
|||
|
| ^1B1g | 3 | 1.4331747 | 38.99867 | 314545.484 | 6.22 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 1.0411862 | 28.33212 | 228513.950 | 98.49 |
|
|||
|
| ^3B1g | 2 | 1.0631488 | 28.92975 | 233334.188 | 98.15 |
|
|||
|
| ^3B1g | 3 | 1.4347408 | 39.04128 | 314889.210 | 19.08 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.3699256 | 10.06619 | 81189.292 | 98.05 |
|
|||
|
| ^1B1u | 2 | 0.5727842 | 15.58625 | 125711.596 | 97.78 |
|
|||
|
| ^1B1u | 3 | 0.7883636 | 21.45247 | 173025.816 | 95.12 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.2610917 | 7.10467 | 57303.007 | 99.58 |
|
|||
|
| ^3B1u | 2 | 0.3064235 | 8.33821 | 67252.176 | 99.56 |
|
|||
|
| ^3B1u | 3 | 0.7250150 | 19.72866 | 159122.402 | 98.56 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.3233325 | 8.79832 | 70963.270 | 95.41 |
|
|||
|
| ^1B2g | 2 | 0.8317573 | 22.63327 | 182549.625 | 97.40 |
|
|||
|
| ^1B2g | 3 | 1.0226235 | 27.82700 | 224439.915 | 88.36 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.2749553 | 7.48191 | 60345.706 | 98.84 |
|
|||
|
| ^3B2g | 2 | 0.7848775 | 21.35760 | 172260.693 | 99.37 |
|
|||
|
| ^3B2g | 3 | 0.9909935 | 26.96631 | 217497.934 | 98.34 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.3233325 | 8.79832 | 70963.270 | 95.41 |
|
|||
|
| ^1B3g | 2 | 0.8317573 | 22.63327 | 182549.625 | 97.40 |
|
|||
|
| ^1B3g | 3 | 1.0226235 | 27.82700 | 224439.915 | 88.36 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.2749553 | 7.48191 | 60345.706 | 98.84 |
|
|||
|
| ^3B3g | 2 | 0.7848775 | 21.35760 | 172260.693 | 99.37 |
|
|||
|
| ^3B3g | 3 | 0.9909935 | 26.96631 | 217497.934 | 98.34 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.3476821 | 9.46091 | 76307.397 | 98.47 |
|
|||
|
| ^1Au | 2 | 0.3699255 | 10.06619 | 81189.271 | 98.05 |
|
|||
|
| ^1Au | 3 | 1.2112205 | 32.95899 | 265832.164 | 93.96 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.3064234 | 8.33821 | 67252.171 | 99.56 |
|
|||
|
| ^3Au | 2 | 0.3439743 | 9.36002 | 75493.636 | 99.40 |
|
|||
|
| ^3Au | 3 | 1.1985628 | 32.61455 | 263054.132 | 98.54 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -108.3598845593
|
|||
|
2 ^1Ag -108.2599986926
|
|||
|
3 ^1Ag -108.2359599970
|
|||
|
1 ^3Ag -108.4112315808
|
|||
|
2 ^3Ag -108.3137392732
|
|||
|
3 ^3Ag -108.2830710972
|
|||
|
1 ^1B3u -108.7612167745
|
|||
|
2 ^1B3u -108.2641637359
|
|||
|
3 ^1B3u -108.2159914544
|
|||
|
1 ^3B3u -108.8619209145
|
|||
|
2 ^3B3u -108.2888680889
|
|||
|
3 ^3B3u -108.2587449062
|
|||
|
1 ^1B2u -108.7612167745
|
|||
|
2 ^1B2u -108.2641637359
|
|||
|
3 ^1B2u -108.2159914544
|
|||
|
1 ^3B2u -108.8619209145
|
|||
|
2 ^3B2u -108.2888680889
|
|||
|
3 ^3B2u -108.2587449062
|
|||
|
1 ^1B1g -108.2198113432
|
|||
|
2 ^1B1g -108.2156588543
|
|||
|
3 ^1B1g -107.8458241065
|
|||
|
1 ^3B1g -108.2378126197
|
|||
|
2 ^3B1g -108.2158500028
|
|||
|
3 ^3B1g -107.8442579745
|
|||
|
1 ^1B1u -108.9090731616
|
|||
|
2 ^1B1u -108.7062146147
|
|||
|
3 ^1B1u -108.4906351646
|
|||
|
1 ^3B1u -109.0179070822
|
|||
|
2 ^3B1u -108.9725753331
|
|||
|
3 ^3B1u -108.5539837820
|
|||
|
1 ^1B2g -108.9556663436
|
|||
|
2 ^1B2g -108.4472414997
|
|||
|
3 ^1B2g -108.2563752890
|
|||
|
1 ^3B2g -109.0040435292
|
|||
|
2 ^3B2g -108.4941213214
|
|||
|
3 ^3B2g -108.2880052834
|
|||
|
1 ^1B3g -108.9556663436
|
|||
|
2 ^1B3g -108.4472414997
|
|||
|
3 ^1B3g -108.2563752890
|
|||
|
1 ^3B3g -109.0040435292
|
|||
|
2 ^3B3g -108.4941213214
|
|||
|
3 ^3B3g -108.2880052834
|
|||
|
1 ^1Au -108.9313167100
|
|||
|
2 ^1Au -108.9090732571
|
|||
|
3 ^1Au -108.0677783247
|
|||
|
1 ^3Au -108.9725753565
|
|||
|
2 ^3Au -108.9350244769
|
|||
|
3 ^3Au -108.0804359706
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.9338493855
|
|||
|
Total RSTAR energy: -109.2789987973
|
|||
|
Total CCSD energy: -109.2678452155
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.6479919 | 17.63276 | 142217.775 | 0.80 |
|
|||
|
| ^1Ag | 2 | 0.7181106 | 19.54078 | 157607.064 | 0.00 |
|
|||
|
| ^1Ag | 3 | 0.7496068 | 20.39784 | 164519.682 | 0.46 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.8448056 | 22.98833 | 185413.405 | 36.44 |
|
|||
|
| ^3Ag | 2 | 0.8630730 | 23.48541 | 189422.635 | 96.03 |
|
|||
|
| ^3Ag | 3 | 0.9664098 | 26.29735 | 212102.438 | 98.22 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.4944934 | 13.45585 | 108528.746 | 80.31 |
|
|||
|
| ^1B3u | 2 | 0.7457097 | 20.29179 | 163664.367 | 12.17 |
|
|||
|
| ^1B3u | 3 | 0.8050026 | 21.90524 | 176677.656 | 2.05 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.4096165 | 11.14623 | 89900.436 | 97.64 |
|
|||
|
| ^3B3u | 2 | 0.6612447 | 17.99338 | 145126.428 | 2.04 |
|
|||
|
| ^3B3u | 3 | 0.7294910 | 19.85046 | 160104.775 | 4.52 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.4944934 | 13.45585 | 108528.746 | 80.31 |
|
|||
|
| ^1B2u | 2 | 0.7457097 | 20.29179 | 163664.367 | 12.17 |
|
|||
|
| ^1B2u | 3 | 0.8050026 | 21.90524 | 176677.656 | 2.05 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.4096165 | 11.14623 | 89900.436 | 97.64 |
|
|||
|
| ^3B2u | 2 | 0.6612447 | 17.99338 | 145126.428 | 2.04 |
|
|||
|
| ^3B2u | 3 | 0.7294910 | 19.85046 | 160104.775 | 4.52 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.7181111 | 19.54080 | 157607.158 | 0.00 |
|
|||
|
| ^1B1g | 2 | 0.7496069 | 20.39784 | 164519.700 | 0.24 |
|
|||
|
| ^1B1g | 3 | 0.7999631 | 21.76810 | 175571.599 | 0.30 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.6483124 | 17.64148 | 142288.127 | 0.28 |
|
|||
|
| ^3B1g | 2 | 0.7070188 | 19.23896 | 155172.689 | 1.03 |
|
|||
|
| ^3B1g | 3 | 0.7215421 | 19.63416 | 158360.178 | 0.06 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.3537151 | 9.62508 | 77631.498 | 96.64 |
|
|||
|
| ^1B1u | 2 | 0.5751913 | 15.65175 | 126239.908 | 97.06 |
|
|||
|
| ^1B1u | 3 | 0.7933563 | 21.58832 | 174121.576 | 93.56 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.2382917 | 6.48425 | 52298.989 | 99.51 |
|
|||
|
| ^3B1u | 2 | 0.2910833 | 7.92078 | 63885.389 | 99.47 |
|
|||
|
| ^3B1u | 3 | 0.7173605 | 19.52037 | 157442.433 | 97.07 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.3210970 | 8.73749 | 70472.640 | 94.15 |
|
|||
|
| ^1B2g | 2 | 0.8055108 | 21.91906 | 176789.185 | 87.84 |
|
|||
|
| ^1B2g | 3 | 0.8632848 | 23.49117 | 189469.109 | 45.24 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.2702624 | 7.35421 | 59315.740 | 98.77 |
|
|||
|
| ^3B2g | 2 | 0.7639390 | 20.78784 | 167665.239 | 98.04 |
|
|||
|
| ^3B2g | 3 | 0.8174885 | 22.24499 | 179417.979 | 26.93 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.3210970 | 8.73749 | 70472.640 | 94.15 |
|
|||
|
| ^1B3g | 2 | 0.8055108 | 21.91906 | 176789.185 | 87.84 |
|
|||
|
| ^1B3g | 3 | 0.8632848 | 23.49117 | 189469.109 | 45.24 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.2702624 | 7.35421 | 59315.740 | 98.77 |
|
|||
|
| ^3B3g | 2 | 0.7639390 | 20.78784 | 167665.239 | 98.04 |
|
|||
|
| ^3B3g | 3 | 0.8174885 | 22.24499 | 179417.979 | 26.93 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.3364686 | 9.15578 | 73846.330 | 97.89 |
|
|||
|
| ^1Au | 2 | 0.3537151 | 9.62508 | 77631.484 | 96.64 |
|
|||
|
| ^1Au | 3 | 1.0061843 | 27.37967 | 220831.918 | 0.03 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.2910837 | 7.92079 | 63885.485 | 99.47 |
|
|||
|
| ^3Au | 2 | 0.3255314 | 8.85816 | 71445.873 | 99.08 |
|
|||
|
| ^3Au | 3 | 0.8252445 | 22.45605 | 181120.231 | 1.43 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -108.6198533489
|
|||
|
2 ^1Ag -108.5497345858
|
|||
|
3 ^1Ag -108.5182383809
|
|||
|
1 ^3Ag -108.4230395753
|
|||
|
2 ^3Ag -108.4047721770
|
|||
|
3 ^3Ag -108.3014353927
|
|||
|
1 ^1B3u -108.7733518594
|
|||
|
2 ^1B3u -108.5221354857
|
|||
|
3 ^1B3u -108.4628425736
|
|||
|
1 ^3B3u -108.8582286853
|
|||
|
2 ^3B3u -108.6066005499
|
|||
|
3 ^3B3u -108.5383541803
|
|||
|
1 ^1B2u -108.7733518594
|
|||
|
2 ^1B2u -108.5221354857
|
|||
|
3 ^1B2u -108.4628425736
|
|||
|
1 ^3B2u -108.8582286853
|
|||
|
2 ^3B2u -108.6066005499
|
|||
|
3 ^3B2u -108.5383541803
|
|||
|
1 ^1B1g -108.5497341595
|
|||
|
2 ^1B1g -108.5182383006
|
|||
|
3 ^1B1g -108.4678821411
|
|||
|
1 ^3B1g -108.6195328003
|
|||
|
2 ^3B1g -108.5608264159
|
|||
|
3 ^3B1g -108.5463031470
|
|||
|
1 ^1B1u -108.9141300825
|
|||
|
2 ^1B1u -108.6926538666
|
|||
|
3 ^1B1u -108.4744889352
|
|||
|
1 ^3B1u -109.0295534845
|
|||
|
2 ^3B1u -108.9767619609
|
|||
|
3 ^3B1u -108.5504846989
|
|||
|
1 ^1B2g -108.9467482395
|
|||
|
2 ^1B2g -108.4623344140
|
|||
|
3 ^1B2g -108.4045604257
|
|||
|
1 ^3B2g -108.9975828171
|
|||
|
2 ^3B2g -108.5039061714
|
|||
|
3 ^3B2g -108.4503567465
|
|||
|
1 ^1B3g -108.9467482395
|
|||
|
2 ^1B3g -108.4623344140
|
|||
|
3 ^1B3g -108.4045604257
|
|||
|
1 ^3B3g -108.9975828171
|
|||
|
2 ^3B3g -108.5039061714
|
|||
|
3 ^3B3g -108.4503567465
|
|||
|
1 ^1Au -108.9313765777
|
|||
|
2 ^1Au -108.9141301442
|
|||
|
3 ^1Au -108.2616609516
|
|||
|
1 ^3Au -108.9767615269
|
|||
|
2 ^3Au -108.9423138642
|
|||
|
3 ^3Au -108.4426007136
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.9338493855
|
|||
|
Total RSTAR energy: -109.2678452155
|
|||
|
Total CC3 energy: -109.2832138342
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.5807645 | 15.80341 | 127463.082 | 0.55 |
|
|||
|
| ^1Ag | 2 | 0.6567118 | 17.87004 | 144131.586 | 0.32 |
|
|||
|
| ^1Ag | 3 | 0.6569646 | 17.87692 | 144187.064 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.7617651 | 20.72868 | 167188.103 | 6.86 |
|
|||
|
| ^3Ag | 2 | 0.8568697 | 23.31661 | 188061.158 | 95.55 |
|
|||
|
| ^3Ag | 3 | 0.9609563 | 26.14895 | 210905.524 | 97.62 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.4809574 | 13.08752 | 105557.958 | 68.77 |
|
|||
|
| ^1B3u | 2 | 0.6609096 | 17.98426 | 145052.881 | 21.75 |
|
|||
|
| ^1B3u | 3 | 0.7174657 | 19.52323 | 157465.514 | 2.14 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.4075676 | 11.09048 | 89450.755 | 96.55 |
|
|||
|
| ^3B3u | 2 | 0.5767228 | 15.69343 | 126576.021 | 1.70 |
|
|||
|
| ^3B3u | 3 | 0.6314852 | 17.18359 | 138594.972 | 9.10 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.4809574 | 13.08752 | 105557.958 | 68.77 |
|
|||
|
| ^1B2u | 2 | 0.6609096 | 17.98426 | 145052.881 | 21.75 |
|
|||
|
| ^1B2u | 3 | 0.7174657 | 19.52323 | 157465.514 | 2.14 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.4075676 | 11.09048 | 89450.755 | 96.55 |
|
|||
|
| ^3B2u | 2 | 0.5767228 | 15.69343 | 126576.021 | 1.70 |
|
|||
|
| ^3B2u | 3 | 0.6314852 | 17.18359 | 138594.972 | 9.10 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.6567096 | 17.86998 | 144131.099 | 0.16 |
|
|||
|
| ^1B1g | 2 | 0.6569647 | 17.87692 | 144187.079 | 0.00 |
|
|||
|
| ^1B1g | 3 | 0.7260146 | 19.75586 | 159341.779 | 0.02 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.5841434 | 15.89535 | 128204.648 | 0.21 |
|
|||
|
| ^3B1g | 2 | 0.6235038 | 16.96640 | 136843.261 | 0.12 |
|
|||
|
| ^3B1g | 3 | 0.6416715 | 17.46077 | 140830.613 | 0.58 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.3463401 | 9.42439 | 76012.856 | 96.40 |
|
|||
|
| ^1B1u | 2 | 0.5386235 | 14.65669 | 118214.199 | 96.88 |
|
|||
|
| ^1B1u | 3 | 0.7855466 | 21.37581 | 172407.559 | 91.11 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.2383203 | 6.48502 | 52305.254 | 99.48 |
|
|||
|
| ^3B1u | 2 | 0.2882520 | 7.84374 | 63263.996 | 99.45 |
|
|||
|
| ^3B1u | 3 | 0.7058865 | 19.20815 | 154924.168 | 92.28 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.3186589 | 8.67115 | 69937.544 | 92.95 |
|
|||
|
| ^1B2g | 2 | 0.7759545 | 21.11480 | 170302.324 | 51.45 |
|
|||
|
| ^1B2g | 3 | 0.8110223 | 22.06904 | 177998.827 | 65.65 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.2683536 | 7.30227 | 58896.815 | 98.57 |
|
|||
|
| ^3B2g | 2 | 0.7327656 | 19.93957 | 160823.462 | 30.15 |
|
|||
|
| ^3B2g | 3 | 0.7524935 | 20.47639 | 165153.227 | 94.16 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.3186589 | 8.67115 | 69937.544 | 92.95 |
|
|||
|
| ^1B3g | 2 | 0.7759545 | 21.11480 | 170302.324 | 51.45 |
|
|||
|
| ^1B3g | 3 | 0.8110223 | 22.06904 | 177998.827 | 65.65 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.2683536 | 7.30227 | 58896.815 | 98.57 |
|
|||
|
| ^3B3g | 2 | 0.7327656 | 19.93957 | 160823.462 | 30.15 |
|
|||
|
| ^3B3g | 3 | 0.7524935 | 20.47639 | 165153.227 | 94.16 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.3307559 | 9.00033 | 72592.527 | 97.94 |
|
|||
|
| ^1Au | 2 | 0.3463402 | 9.42440 | 76012.877 | 96.40 |
|
|||
|
| ^1Au | 3 | 0.8987568 | 24.45642 | 197254.305 | 0.04 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.2882449 | 7.84354 | 63262.452 | 99.45 |
|
|||
|
| ^3Au | 2 | 0.3187733 | 8.67426 | 69962.646 | 98.96 |
|
|||
|
| ^3Au | 3 | 0.7411361 | 20.16734 | 162660.565 | 1.11 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -108.7024492967
|
|||
|
2 ^1Ag -108.6265020017
|
|||
|
3 ^1Ag -108.6262492239
|
|||
|
1 ^3Ag -108.5214487817
|
|||
|
2 ^3Ag -108.4263441405
|
|||
|
3 ^3Ag -108.3222575495
|
|||
|
1 ^1B3u -108.8022563853
|
|||
|
2 ^1B3u -108.6223042725
|
|||
|
3 ^1B3u -108.5657481545
|
|||
|
1 ^3B3u -108.8756461999
|
|||
|
2 ^3B3u -108.7064910400
|
|||
|
3 ^3B3u -108.6517286716
|
|||
|
1 ^1B2u -108.8022563853
|
|||
|
2 ^1B2u -108.6223042725
|
|||
|
3 ^1B2u -108.5657481545
|
|||
|
1 ^3B2u -108.8756461999
|
|||
|
2 ^3B2u -108.7064910400
|
|||
|
3 ^3B2u -108.6517286716
|
|||
|
1 ^1B1g -108.6265042216
|
|||
|
2 ^1B1g -108.6262491591
|
|||
|
3 ^1B1g -108.5571992613
|
|||
|
1 ^3B1g -108.6990704731
|
|||
|
2 ^3B1g -108.6597100527
|
|||
|
3 ^3B1g -108.6415423409
|
|||
|
1 ^1B1u -108.9368737757
|
|||
|
2 ^1B1u -108.7445903058
|
|||
|
3 ^1B1u -108.4976671886
|
|||
|
1 ^3B1u -109.0448935598
|
|||
|
2 ^3B1u -108.9949618584
|
|||
|
3 ^3B1u -108.5773273797
|
|||
|
1 ^1B2g -108.9645549338
|
|||
|
2 ^1B2g -108.5072593429
|
|||
|
3 ^1B2g -108.4721914977
|
|||
|
1 ^3B2g -109.0148601952
|
|||
|
2 ^3B2g -108.5504482158
|
|||
|
3 ^3B2g -108.5307203549
|
|||
|
1 ^1B3g -108.9645549338
|
|||
|
2 ^1B3g -108.5072593429
|
|||
|
3 ^1B3g -108.4721914977
|
|||
|
1 ^3B3g -109.0148601952
|
|||
|
2 ^3B3g -108.5504482158
|
|||
|
3 ^3B3g -108.5307203549
|
|||
|
1 ^1Au -108.9524579418
|
|||
|
2 ^1Au -108.9368736798
|
|||
|
3 ^1Au -108.3844570830
|
|||
|
1 ^3Au -108.9949688893
|
|||
|
2 ^3Au -108.9644405600
|
|||
|
3 ^3Au -108.5420777602
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 1717.736 351.300
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 08:31:52 2019
|
|||
|
Host name : nazare014.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 28 minutes 38 seconds
|
|||
|
Total wall time used in DALTON: 5 minutes 51 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 08:31:52 2019
|
|||
|
Host name : nazare014.cluster
|