16765 lines
714 KiB
Plaintext
16765 lines
714 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 09:09:44 2019
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Host name : nazare090.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-FC
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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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.FREEZE
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2 0
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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 2.300
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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 1.15000000 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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|
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@ Full point group is: D(oo,h)
|
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@ Represented as: D2h
|
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|
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
|
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Reflection in the xy-plane
|
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|
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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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|
N _1 14.003074
|
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|
N _2 14.003074
|
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|
|||
|
Total mass: 28.006148 amu
|
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|
Natural abundance: 99.261 %
|
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|
|
|||
|
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
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|
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|
|
|||
|
Atoms and basis sets
|
|||
|
--------------------
|
|||
|
|
|||
|
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 1.1500000000
|
|||
|
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1500000000
|
|||
|
|
|||
|
|
|||
|
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: 1.217108 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
|
|||
|
between atoms 2 and 1, "N _2" and "N _1".
|
|||
|
|
|||
|
Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: N _2 N _1 1.217108
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 10.371733 0.000000 1.000000 0.000000
|
|||
|
IC 10.371733 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 48726.57 MHz ( 1.625344 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 21.304347826087 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
|
|||
|
-15.687168 -1.319502 -0.499788
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 2
|
|||
|
-0.627453
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 3
|
|||
|
-0.627453
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 5
|
|||
|
-15.684969 -0.827130 -0.259043
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 6
|
|||
|
-0.389947
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 7
|
|||
|
-0.389947
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 09:09:44 2019
|
|||
|
Host name : nazare090.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
|
|||
|
|
|||
|
-Implicit frozen core calculation
|
|||
|
-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 -108.666352601 2.32D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.013936
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -108.897662828 3.24D-01 -2.31D-01 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.004950
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -108.903953930 7.30D-02 -6.29D-03 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.008609
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -108.904373565 1.40D-02 -4.20D-04 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.008038
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -108.904390448 1.62D-03 -1.69D-05 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.008124
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -108.904390665 1.20D-04 -2.17D-07 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.008113
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -108.904390666 1.30D-05 -1.03D-09 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.008113
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -108.904390666 1.40D-06 -1.80D-11 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.008113
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -108.904390666 2.05D-07 -1.42D-13 3 1 1 0 2 0 0 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -108.904390666420 2.05D-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 -15.72347495 -1.38710014 -0.61476319 0.83698608 0.88234398
|
|||
|
1.79821153 2.65265746 3.82193637
|
|||
|
|
|||
|
2 B3u -0.56260312 0.89988425 1.77939429
|
|||
|
|
|||
|
3 B2u -0.56260312 0.89988425 1.77939429
|
|||
|
|
|||
|
4 B1g 1.79821153
|
|||
|
|
|||
|
5 B1u -15.72159786 -0.81169372 0.53708393 0.96284942 1.46011153
|
|||
|
2.22326703 3.10151722 4.11277926
|
|||
|
|
|||
|
6 B2g 0.11654415 1.02792814 2.86092153
|
|||
|
|
|||
|
7 B3g 0.11654415 1.02792814 2.86092153
|
|||
|
|
|||
|
8 Au 2.22326703
|
|||
|
|
|||
|
E(LUMO) : 0.11654415 au (symmetry 6)
|
|||
|
- E(HOMO) : -0.56260312 au (symmetry 3)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.67914726 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: -108.904390666420
|
|||
|
@ Nuclear repulsion: 21.304347826087
|
|||
|
@ Electronic energy: -130.208738492507
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000204586
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 09:09:44 2019
|
|||
|
Host name : nazare090.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 -0.0014 -0.0113 -0.3821 -0.1933 0.0000 0.2390
|
|||
|
2 N :s 0.0020 0.6638 0.2026 -1.5351 -0.9047 0.0000 0.7233
|
|||
|
3 N :s 0.0006 -0.1653 0.1982 1.7527 1.3251 -0.0000 -0.8604
|
|||
|
4 N :pz -0.0018 -0.2781 0.6733 0.2993 -0.7709 -0.0000 -0.5696
|
|||
|
5 N :pz 0.0013 0.0876 -0.0849 -0.6615 1.0768 0.0000 0.7252
|
|||
|
6 N :dxx -0.0006 -0.0050 0.0024 -0.0714 -0.0750 -0.3348 0.3247
|
|||
|
7 N :dyy -0.0006 -0.0050 0.0024 -0.0714 -0.0750 0.3348 0.3247
|
|||
|
8 N :dzz -0.0005 0.0177 -0.0190 -0.1515 -0.0361 0.0000 -0.3262
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 N :s 0.2534
|
|||
|
2 N :s 2.3307
|
|||
|
3 N :s -0.4510
|
|||
|
4 N :pz -0.1470
|
|||
|
5 N :pz 0.0572
|
|||
|
6 N :dxx -0.5201
|
|||
|
7 N :dyy -0.5201
|
|||
|
8 N :dzz -0.5474
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B3u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 N :px 0.6178 -0.9982 0.3336
|
|||
|
2 N :px -0.0043 1.0853 -0.1890
|
|||
|
3 N :dxz -0.0439 0.0945 0.6022
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 N :py 0.6178 -0.9982 0.3336
|
|||
|
2 N :py -0.0043 1.0853 -0.1890
|
|||
|
3 N :dyz -0.0439 0.0945 0.6022
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (B1g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1
|
|||
|
1 N :dxy 0.6696
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 5 (B1u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :s 0.7074 0.0063 0.0213 -0.1228 0.6632 0.0000 -0.0651
|
|||
|
2 N :s 0.0018 0.6877 -0.3806 -0.3206 2.6366 0.0000 -0.0842
|
|||
|
3 N :s -0.0010 0.0409 -2.3207 0.3511 -6.8768 -0.0000 2.8391
|
|||
|
4 N :pz -0.0023 0.2841 0.2955 -1.0614 -0.3496 -0.0000 -1.1522
|
|||
|
5 N :pz 0.0017 -0.0388 1.8815 1.1286 2.6456 0.0000 -1.0650
|
|||
|
6 N :dxx -0.0006 0.0015 -0.0012 -0.0058 0.1409 0.3759 -0.2919
|
|||
|
7 N :dyy -0.0006 0.0015 -0.0012 -0.0058 0.1409 -0.3759 -0.2919
|
|||
|
8 N :dzz 0.0002 -0.0095 -0.0245 -0.1809 0.0657 0.0000 0.7469
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 N :s -0.0218
|
|||
|
2 N :s 1.3966
|
|||
|
3 N :s 2.3195
|
|||
|
4 N :pz 0.4669
|
|||
|
5 N :pz -1.1483
|
|||
|
6 N :dxx -0.6280
|
|||
|
7 N :dyy -0.6280
|
|||
|
8 N :dzz -0.6985
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 6 (B2g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 N :px 0.6481 -1.0669 -0.1542
|
|||
|
2 N :px 0.2913 1.5809 -0.3258
|
|||
|
3 N :dxz 0.0129 -0.0311 0.9888
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 7 (B3g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 N :py 0.6481 -1.0669 -0.1542
|
|||
|
2 N :py 0.2913 1.5809 -0.3258
|
|||
|
3 N :dyz 0.0129 -0.0311 0.9888
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 8 (Au )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1
|
|||
|
1 N :dxy 0.7517
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.06 seconds
|
|||
|
Total wall time used in SIRIUS : 0.01 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 09:09:44 2019
|
|||
|
Host name : nazare090.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 *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
I am freezing!
|
|||
|
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7235
|
|||
|
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.7216
|
|||
|
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 20
|
|||
|
Number of t2 amplitudes : 981
|
|||
|
Total number of amplitudes in ccsd : 1001
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -109.2542608362368242
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -109.2538859370328908
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -109.2620548481495177
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -109.2633805199100578
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -109.2633779929346503
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -109.2633842528720294
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -109.2633850469711660
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -109.2633850418903450
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -109.263385041890
|
|||
|
Final 2-norm of the CC vector function: 6.24830969D-06
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.9043906664
|
|||
|
|
|||
|
Total MP2 energy: -109.2542608362
|
|||
|
|
|||
|
Total CC2 energy: -109.2633850419
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 1001
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.977
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.576
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8907414328 24.2383073603
|
|||
|
2 1.0279486309 27.9719051434
|
|||
|
3 1.0296902411 28.0192967668
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.372643609065193
|
|||
|
@@ 1 2 -108.235436410993941
|
|||
|
@@ 1 3 -108.233694800826669
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.2383 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.0257 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.9743 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3971
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | 0.940034 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 2 1 2 2 | 8 7 | 455 | -0.065527 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.140730 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.140728 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9631
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191860
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056478
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.9719 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.7407 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.2593 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8699
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 6 | | -0.626088 |
|
|||
|
| 1 1 | 2 2 | 7 | | 0.523210 |
|
|||
|
| 2 2 | 1 1 | 11 | | -0.363651 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.363677 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.061919 |
|
|||
|
| 6 6 2 2 | 2 1 1 1 | 14 13 | 524 | 0.055587 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.105773 |
|
|||
|
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | -0.061875 |
|
|||
|
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.056874 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.061922 |
|
|||
|
| 7 7 3 3 | 2 1 1 1 | 17 16 | 572 | 0.055590 |
|
|||
|
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | -0.061874 |
|
|||
|
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.056876 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9846
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193640
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050037
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.0193 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1590 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8410 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2111
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 6 | | -0.374798 |
|
|||
|
| 1 1 | 2 2 | 7 | | -0.729354 |
|
|||
|
| 2 2 | 1 1 | 11 | | 0.338781 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.338792 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.068514 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.117035 |
|
|||
|
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | -0.088384 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.068516 |
|
|||
|
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | -0.088384 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9699
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190954
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059468
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1982
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 15
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.573
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8411705933 22.8894162013
|
|||
|
2 0.9575454481 26.0561370861
|
|||
|
3 1.0056517002 27.3651747955
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.422214448559302
|
|||
|
@@ 1 2 -108.305839593813829
|
|||
|
@@ 1 3 -108.257733341693410
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8894 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8922 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6830 % / 1.4248 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8148
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | 0.951542 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.045648 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.060020 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.045648 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.060020 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9575
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197881
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029037
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.0561 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3434 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7489 % / 0.9076 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7049
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 6 | | 0.545132 |
|
|||
|
| 1 1 | 2 2 | 7 | | 0.631553 |
|
|||
|
| 2 2 | 1 1 | 11 | | 0.342011 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.342011 |
|
|||
|
| 5 5 | 2 1 | 16 | | 0.198565 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.040362 |
|
|||
|
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.029373 |
|
|||
|
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.030705 |
|
|||
|
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.029373 |
|
|||
|
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.030705 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198337
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025741
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.3652 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0587 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6947 % / 1.2466 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1072
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 6 | | 0.768029 |
|
|||
|
| 1 1 | 2 2 | 7 | | -0.605988 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.029880 |
|
|||
|
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.029880 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.029473 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.034975 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.029473 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.034975 |
|
|||
|
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.039128 |
|
|||
|
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | 0.031185 |
|
|||
|
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.039128 |
|
|||
|
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | 0.031185 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198049
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027866
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 844
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.449
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5077887924 13.8176359287
|
|||
|
2 1.0126129089 27.5545989199
|
|||
|
3 1.0616298494 28.8884177206
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.755596249445830
|
|||
|
@@ 2 2 -108.250772132997497
|
|||
|
@@ 2 3 -108.201755192495980
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8176 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6588 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3412 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1153
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.944801 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 2 6 1 1 | 2 6 | 428 | -0.066577 |
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.183143 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.147362 |
|
|||
|
| 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.079044 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9791
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190430
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061127
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.5546 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.3281 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.6719 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4691
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 3 | | -0.955805 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.080843 |
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.101697 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.088741 |
|
|||
|
| 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.096153 |
|
|||
|
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | -0.093099 |
|
|||
|
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | -0.092583 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192175
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055396
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.8884 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7092 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2908 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5310
|
|||
|
|
|||
|
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 | 5 | | 0.973189 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.048341 |
|
|||
|
| 2 5 1 5 | 1 3 2 1 | 3 17 | 211 | -0.032169 |
|
|||
|
| 1 5 2 5 | 2 2 1 1 | 6 16 | 201 | 0.030579 |
|
|||
|
| 4 1 1 3 | 1 1 2 1 | 2 6 | 297 | -0.033905 |
|
|||
|
| 5 5 2 1 | 3 6 1 2 | 9 12 | 525 | -0.031052 |
|
|||
|
| 6 6 1 2 | 2 2 1 1 | 2 14 | 548 | 0.045126 |
|
|||
|
| 6 6 1 2 | 2 2 2 1 | 5 14 | 551 | 0.038969 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9783
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197696
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030271
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1675
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.449
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4092339343 11.1358218175
|
|||
|
2 0.9881344161 26.8885052489
|
|||
|
3 1.0195634224 27.7437320127
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.854151107609297
|
|||
|
@@ 2 2 -108.275250625742885
|
|||
|
@@ 2 3 -108.243821619514875
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1358 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0978 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4897 % / 1.4125 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1812
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.982504 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | 0.031254 |
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.049370 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.049231 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.065722 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198089
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027584
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.8885 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7205 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6994 % / 1.5801 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5474
|
|||
|
|
|||
|
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 | 5 | | -0.439563 |
|
|||
|
| 2 1 | 1 2 | 3 | | -0.859631 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 1 3 2 1 | 3 17 | (+) 211 | 0.037205 |
|
|||
|
| 6 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | -0.031430 |
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.054374 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.042574 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.045697 |
|
|||
|
| 2 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | -0.037018 |
|
|||
|
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | 0.040704 |
|
|||
|
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | 0.039658 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197707
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030196
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.7437 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9713 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2654 % / 0.7633 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8088
|
|||
|
|
|||
|
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 | 5 | | 0.891321 |
|
|||
|
| 2 1 | 1 2 | 3 | | -0.437327 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.028067 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.021066 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.022024 |
|
|||
|
| 2 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | -0.024154 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9940
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198969
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020285
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 844
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.788
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5077890770 13.8176436722
|
|||
|
2 1.0126121483 27.5545782224
|
|||
|
3 1.0616301678 28.8884263848
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.755595964879376
|
|||
|
@@ 3 2 -108.250772893613004
|
|||
|
@@ 3 3 -108.201754874094348
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8176 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6587 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3413 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1153
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.944801 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.079047 |
|
|||
|
| 7 5 1 1 | 2 6 1 1 | 2 6 | 428 | -0.066582 |
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.147359 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.183144 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9791
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190430
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061127
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.5546 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.3282 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.6718 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4691
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 3 | | -0.955806 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.096156 |
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.088752 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.101687 |
|
|||
|
| 3 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.080845 |
|
|||
|
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | -0.092583 |
|
|||
|
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | -0.093097 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192175
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055396
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.8884 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7093 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2907 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5310
|
|||
|
|
|||
|
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 | 6 | | 0.973190 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.048344 |
|
|||
|
| 4 5 2 5 | 1 3 1 1 | 5 17 | 213 | -0.032166 |
|
|||
|
| 1 5 3 5 | 1 2 1 1 | 6 16 | 201 | 0.030581 |
|
|||
|
| 8 1 5 2 | 1 5 1 1 | 7 9 | 323 | -0.033902 |
|
|||
|
| 7 6 1 2 | 2 2 2 1 | 5 14 | 551 | -0.031056 |
|
|||
|
| 5 6 3 2 | 3 3 1 1 | 10 15 | 571 | 0.038967 |
|
|||
|
| 5 6 3 2 | 6 3 1 1 | 13 15 | 574 | 0.045124 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9783
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197696
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030270
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1675
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4092365832 11.1358938983
|
|||
|
2 0.9881342242 26.8885000250
|
|||
|
3 1.0195627042 27.7437124706
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.854148458686922
|
|||
|
@@ 3 2 -108.275250817716397
|
|||
|
@@ 3 3 -108.243822337673848
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1359 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0978 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4897 % / 1.4125 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1813
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.982505 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | 0.031257 |
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.065722 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.049368 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.049231 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198089
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027584
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.8885 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7204 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6995 % / 1.5801 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5474
|
|||
|
|
|||
|
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 | 6 | | -0.439570 |
|
|||
|
| 3 1 | 1 2 | 3 | | -0.859628 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 2 5 | 1 3 1 1 | 5 17 | (+) 213 | 0.037205 |
|
|||
|
| 7 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | -0.037018 |
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.045683 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.054383 |
|
|||
|
| 3 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | -0.031430 |
|
|||
|
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | 0.039658 |
|
|||
|
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | 0.040704 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.042580 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197707
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030196
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.7437 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9713 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2654 % / 0.7633 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8087
|
|||
|
|
|||
|
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 | 6 | | 0.891320 |
|
|||
|
| 3 1 | 1 2 | 3 | | -0.437328 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | -0.024156 |
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.022035 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.028054 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.021073 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9940
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198969
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020285
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 748
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.672
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.669
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.603
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 1.0473224267 28.4990929455
|
|||
|
2 1.0521431695 28.6302720293
|
|||
|
3 1.3546888104 36.8629577035
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.216062615160297
|
|||
|
@@ 4 2 -108.211241872384093
|
|||
|
@@ 4 3 -107.908696231536751
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.4991 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.5830 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.4170 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9325
|
|||
|
|
|||
|
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 | 5 | | -0.668320 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.668334 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.114704 |
|
|||
|
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.075380 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.132754 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.132751 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.114702 |
|
|||
|
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | 0.075374 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9830
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189297
|
|||
|
|
|||
|
Printed all double excitations greater than 0.064551
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.6303 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6633 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3367 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1162
|
|||
|
|
|||
|
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 | 5 | | 0.672486 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.672438 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | 0.064248 |
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.116677 |
|
|||
|
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.068287 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.116676 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.116685 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.116685 |
|
|||
|
| 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | -0.064254 |
|
|||
|
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.068294 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9882
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190435
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061112
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.8630 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 7.7265 %
|
|||
|
|
|||
|
Double Excitation Contribution : 92.2735 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2894
|
|||
|
|
|||
|
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 | 5 | | -0.152913 |
|
|||
|
| 2 3 | 2 1 | 6 | | -0.123494 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.152903 |
|
|||
|
| 3 2 | 2 1 | 4 | | -0.123486 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.443036 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.513468 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.513503 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.443079 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9986
|
|||
|
|
|||
|
Printed all single excitations greater than 0.055593
|
|||
|
|
|||
|
Printed all double excitations greater than 0.192118
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1489
|
|||
|
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 1.0320377518 28.0831757829
|
|||
|
2 1.0518389642 28.6219941805
|
|||
|
3 1.3540944395 36.8467840489
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.231347290109767
|
|||
|
@@ 4 2 -108.211546077738888
|
|||
|
@@ 4 3 -107.909290602422473
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.0832 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7591 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2367 % / 2.0042 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6049
|
|||
|
|
|||
|
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 | 5 | | 0.698396 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.698395 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.047591 |
|
|||
|
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.034856 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.056478 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.056478 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.047591 |
|
|||
|
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.034857 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9944
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197746
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029939
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.6220 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1876 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2518 % / 2.5606 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8785
|
|||
|
|
|||
|
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 | 5 | | -0.696235 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.696234 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.050853 |
|
|||
|
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.039383 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.069846 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.069846 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.050854 |
|
|||
|
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.039383 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197168
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033540
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.8468 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 19.9175 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0403 % / 80.0422 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4987
|
|||
|
|
|||
|
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 | 5 | | 0.234381 |
|
|||
|
| 2 3 | 2 1 | 6 | | 0.211045 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.234425 |
|
|||
|
| 3 2 | 2 1 | 4 | | 0.211083 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.407049 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.483669 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.483582 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.406978 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9990
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.089258
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.178978
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 936
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 13
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3432634584 9.3406738518
|
|||
|
2 0.5361455824 14.5892634353
|
|||
|
3 0.7628550449 20.7583417245
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -108.920121583487827
|
|||
|
@@ 5 2 -108.727239459483599
|
|||
|
@@ 5 3 -108.500529996946455
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3407 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9868 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0132 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9766
|
|||
|
|
|||
|
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 | 13 | | -0.696401 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.696401 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.034611 |
|
|||
|
| 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | 0.030695 |
|
|||
|
| 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | -0.030695 |
|
|||
|
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.034611 |
|
|||
|
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.033072 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.035011 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.033072 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.035011 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9894
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197977
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028377
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.5893 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6835 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.3165 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4937
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | -0.304261 |
|
|||
|
| 5 1 | 2 2 | 8 | | 0.218906 |
|
|||
|
| 6 2 | 1 1 | 13 | | 0.639577 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.639577 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.033948 |
|
|||
|
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.032941 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.033948 |
|
|||
|
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.032941 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.036885 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.036885 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197670
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030440
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7583 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9875 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0125 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3532
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.931905 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.057363 |
|
|||
|
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.070699 |
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.098805 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.098805 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9467
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194923
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044777
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1849
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 13
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2325986104 6.3293301539
|
|||
|
2 0.2782408124 7.5713176483
|
|||
|
3 0.6791317558 18.4801151374
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -109.030786431505533
|
|||
|
@@ 5 2 -108.985144229521580
|
|||
|
@@ 5 3 -108.584253286049105
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3293 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5670 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1459 % / 0.2872 %
|
|||
|
|
|||
|
||T1||/||T2|| : 15.1633
|
|||
|
|
|||
|
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 | 13 | | 0.697577 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.697577 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.004871 |
|
|||
|
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003429 |
|
|||
|
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003429 |
|
|||
|
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.004871 |
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.007408 |
|
|||
|
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005491 |
|
|||
|
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.007408 |
|
|||
|
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.005491 |
|
|||
|
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003212 |
|
|||
|
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.005141 |
|
|||
|
| 5 2 1 2 | 2 2 2 1 | 8 12 | (+) 261 | -0.002832 |
|
|||
|
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.003612 |
|
|||
|
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005564 |
|
|||
|
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.006964 |
|
|||
|
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.003235 |
|
|||
|
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.012659 |
|
|||
|
| 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | -0.005067 |
|
|||
|
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.011071 |
|
|||
|
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.002948 |
|
|||
|
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.002857 |
|
|||
|
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.004613 |
|
|||
|
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.002723 |
|
|||
|
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003248 |
|
|||
|
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003212 |
|
|||
|
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.003235 |
|
|||
|
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.008449 |
|
|||
|
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.011071 |
|
|||
|
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.010271 |
|
|||
|
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.005141 |
|
|||
|
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012659 |
|
|||
|
| 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | -0.005067 |
|
|||
|
| 1 3 5 3 | 4 2 1 1 | 22 14 | (+) 321 | -0.002832 |
|
|||
|
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.003612 |
|
|||
|
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005564 |
|
|||
|
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.006964 |
|
|||
|
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.011403 |
|
|||
|
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.002857 |
|
|||
|
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.002948 |
|
|||
|
| 5 5 1 5 | 1 2 2 1 | 7 16 | (+) 352 | -0.002668 |
|
|||
|
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004672 |
|
|||
|
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.004613 |
|
|||
|
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.002723 |
|
|||
|
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003248 |
|
|||
|
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004672 |
|
|||
|
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.002858 |
|
|||
|
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003736 |
|
|||
|
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005283 |
|
|||
|
| 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.002886 |
|
|||
|
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.004685 |
|
|||
|
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.004685 |
|
|||
|
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009198 |
|
|||
|
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003602 |
|
|||
|
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009198 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.004097 |
|
|||
|
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003438 |
|
|||
|
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.002953 |
|
|||
|
| 6 1 1 2 | 2 2 2 1 | 5 6 | (+) 540 | -0.003292 |
|
|||
|
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.005850 |
|
|||
|
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006121 |
|
|||
|
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | 0.003017 |
|
|||
|
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.004833 |
|
|||
|
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003008 |
|
|||
|
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.003124 |
|
|||
|
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.009299 |
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003967 |
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.008887 |
|
|||
|
| 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | -0.002675 |
|
|||
|
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.009299 |
|
|||
|
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003017 |
|
|||
|
| 5 6 2 5 | 4 2 1 1 | 10 12 | (+) 635 | 0.002994 |
|
|||
|
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.008140 |
|
|||
|
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003583 |
|
|||
|
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.002858 |
|
|||
|
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003736 |
|
|||
|
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005283 |
|
|||
|
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009198 |
|
|||
|
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.004685 |
|
|||
|
| 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | 0.002886 |
|
|||
|
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009198 |
|
|||
|
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003602 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004097 |
|
|||
|
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003438 |
|
|||
|
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.004685 |
|
|||
|
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.002953 |
|
|||
|
| 7 1 1 3 | 3 2 1 1 | 3 7 | (+) 748 | -0.003292 |
|
|||
|
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.004833 |
|
|||
|
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.005850 |
|
|||
|
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.006121 |
|
|||
|
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.009299 |
|
|||
|
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003017 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003967 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.008887 |
|
|||
|
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.003008 |
|
|||
|
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003124 |
|
|||
|
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.009299 |
|
|||
|
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003017 |
|
|||
|
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | 0.008140 |
|
|||
|
| 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | -0.002675 |
|
|||
|
| 5 7 3 5 | 4 2 1 1 | 11 12 | (+) 831 | 0.002994 |
|
|||
|
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003583 |
|
|||
|
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.008449 |
|
|||
|
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.010271 |
|
|||
|
| 6 2 3 3 | 3 2 1 1 | 8 6 | (+) 903 | 0.002668 |
|
|||
|
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.011403 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199566
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002632
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5713 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5428 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1128 % / 0.3444 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.7556
|
|||
|
|
|||
|
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 | 13 | | -0.699563 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.699563 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | 0.004507 |
|
|||
|
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003595 |
|
|||
|
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003595 |
|
|||
|
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.004507 |
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.007365 |
|
|||
|
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.005703 |
|
|||
|
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.007365 |
|
|||
|
| 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | 0.002935 |
|
|||
|
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.005703 |
|
|||
|
| 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.002935 |
|
|||
|
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.003259 |
|
|||
|
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.012006 |
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.003004 |
|
|||
|
| 5 2 1 2 | 2 2 2 1 | 8 12 | (+) 261 | 0.002825 |
|
|||
|
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.003727 |
|
|||
|
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.002783 |
|
|||
|
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005729 |
|
|||
|
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.007055 |
|
|||
|
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.003005 |
|
|||
|
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.012874 |
|
|||
|
| 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | 0.005172 |
|
|||
|
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009257 |
|
|||
|
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003030 |
|
|||
|
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.013409 |
|
|||
|
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.004351 |
|
|||
|
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.002911 |
|
|||
|
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003327 |
|
|||
|
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003259 |
|
|||
|
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.002783 |
|
|||
|
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.003005 |
|
|||
|
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.010834 |
|
|||
|
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.009257 |
|
|||
|
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.006122 |
|
|||
|
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.012006 |
|
|||
|
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012874 |
|
|||
|
| 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | -0.005172 |
|
|||
|
| 7 3 3 3 | 3 1 1 1 | 18 13 | (-) 294 | -0.003470 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003004 |
|
|||
|
| 1 3 5 3 | 4 2 1 1 | 22 14 | (+) 321 | -0.002825 |
|
|||
|
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.003727 |
|
|||
|
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005729 |
|
|||
|
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007055 |
|
|||
|
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.013409 |
|
|||
|
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003064 |
|
|||
|
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003030 |
|
|||
|
| 5 5 1 5 | 1 2 2 1 | 7 16 | (-) 352 | 0.003470 |
|
|||
|
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004567 |
|
|||
|
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.004351 |
|
|||
|
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.002911 |
|
|||
|
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003327 |
|
|||
|
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.004567 |
|
|||
|
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.002879 |
|
|||
|
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.003783 |
|
|||
|
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.005325 |
|
|||
|
| 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | -0.003105 |
|
|||
|
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.004447 |
|
|||
|
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.009219 |
|
|||
|
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003736 |
|
|||
|
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.003054 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.004318 |
|
|||
|
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003586 |
|
|||
|
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | -0.002865 |
|
|||
|
| 6 1 1 2 | 2 2 2 1 | 5 6 | (+) 540 | 0.003209 |
|
|||
|
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | -0.005853 |
|
|||
|
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.006249 |
|
|||
|
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002870 |
|
|||
|
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | -0.005011 |
|
|||
|
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | -0.002796 |
|
|||
|
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.002982 |
|
|||
|
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003436 |
|
|||
|
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003901 |
|
|||
|
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.009014 |
|
|||
|
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.005480 |
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.004076 |
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.009944 |
|
|||
|
| 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | 0.002746 |
|
|||
|
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003083 |
|
|||
|
| 5 6 2 5 | 4 2 1 1 | 10 12 | (+) 635 | -0.003099 |
|
|||
|
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003996 |
|
|||
|
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.003546 |
|
|||
|
| 2 6 5 5 | 1 1 1 1 | 14 11 | (-) 624 | 0.003010 |
|
|||
|
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.002879 |
|
|||
|
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003783 |
|
|||
|
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005325 |
|
|||
|
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.003054 |
|
|||
|
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.004447 |
|
|||
|
| 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | 0.003105 |
|
|||
|
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009219 |
|
|||
|
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003736 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004318 |
|
|||
|
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003586 |
|
|||
|
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.002865 |
|
|||
|
| 7 1 1 3 | 3 2 1 1 | 3 7 | (+) 748 | -0.003209 |
|
|||
|
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.005011 |
|
|||
|
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.005480 |
|
|||
|
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.005853 |
|
|||
|
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.006249 |
|
|||
|
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | 0.002796 |
|
|||
|
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.009014 |
|
|||
|
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003083 |
|
|||
|
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003996 |
|
|||
|
| 5 1 3 3 | 5 1 1 1 | 12 6 | (-) 742 | -0.003010 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.004076 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.009944 |
|
|||
|
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.002982 |
|
|||
|
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003436 |
|
|||
|
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.002870 |
|
|||
|
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003901 |
|
|||
|
| 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | -0.002746 |
|
|||
|
| 5 7 3 5 | 4 2 1 1 | 11 12 | (+) 831 | 0.003099 |
|
|||
|
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003546 |
|
|||
|
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004706 |
|
|||
|
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.004750 |
|
|||
|
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.004583 |
|
|||
|
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.004835 |
|
|||
|
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004706 |
|
|||
|
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.004750 |
|
|||
|
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.010834 |
|
|||
|
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003064 |
|
|||
|
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.006122 |
|
|||
|
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.004583 |
|
|||
|
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.004835 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9912
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199542
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002705
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.4801 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5723 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4632 % / 0.9644 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3093
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.970385 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.047269 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.047269 |
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.036117 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.036117 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9740
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198567
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023897
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 836
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3013256248 8.1994873479
|
|||
|
2 0.7776538454 21.1610375701
|
|||
|
3 0.9738640063 26.5001876433
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -108.962059417122418
|
|||
|
@@ 6 2 -108.485731196471221
|
|||
|
@@ 6 3 -108.289521035603144
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.1995 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2206 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7794 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4635
|
|||
|
|
|||
|
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 | | 0.969165 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.047346 |
|
|||
|
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.058896 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.122798 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.100111 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9849
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195162
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043724
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.1610 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5783 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4217 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3477
|
|||
|
|
|||
|
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 | 7 | | 0.964075 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 1 4 1 1 | 1 8 | 162 | -0.036953 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.043990 |
|
|||
|
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.041656 |
|
|||
|
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.033069 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9672
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197563
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031123
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.5002 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.5518 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.4482 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6520
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 1 | 1 | | 0.907579 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.243536 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.151939 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.096577 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9568
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187138
|
|||
|
|
|||
|
Printed all double excitations greater than 0.070564
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1657
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2550903320 6.9413610324
|
|||
|
2 0.7252002606 19.7337029192
|
|||
|
3 0.9436155099 25.6770841854
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -109.008294709885675
|
|||
|
@@ 6 2 -108.538184781333911
|
|||
|
@@ 6 3 -108.319769532024381
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9414 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7753 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3788 % / 0.8459 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9808
|
|||
|
|
|||
|
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 | | 0.986558 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.023545 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.037267 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.048899 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.037194 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9895
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198772
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022133
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.7337 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4191 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1314 % / 0.4495 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.0826
|
|||
|
|
|||
|
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 | 7 | | 0.943729 |
|
|||
|
| 5 2 | 2 1 | 8 | | -0.227723 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.018074 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9710
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199418
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015243
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.6771 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2137 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2515 % / 1.5349 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4149
|
|||
|
|
|||
|
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 | 7 | | 0.217537 |
|
|||
|
| 6 1 | 1 1 | 1 | | 0.946080 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.068957 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.045492 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9743
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198206
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026731
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 836
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3013256248 8.1994873479
|
|||
|
2 0.7776538454 21.1610375701
|
|||
|
3 0.9738640063 26.5001876433
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -108.962059417122418
|
|||
|
@@ 7 2 -108.485731196471221
|
|||
|
@@ 7 3 -108.289521035603144
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.1995 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2206 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7794 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4635
|
|||
|
|
|||
|
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 | | 0.969165 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.047346 |
|
|||
|
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.058896 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.100111 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.122798 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9849
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195162
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043724
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.1610 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5783 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4217 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3477
|
|||
|
|
|||
|
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 | 8 | | 0.964075 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 3 3 | 3 4 1 1 | 18 9 | 202 | -0.036953 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.043990 |
|
|||
|
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.041656 |
|
|||
|
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.033069 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9672
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197563
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031123
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.5002 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.5518 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.4482 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6520
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 1 | 1 | | 0.907579 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.151939 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.243536 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.096577 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9568
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187138
|
|||
|
|
|||
|
Printed all double excitations greater than 0.070564
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1657
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2550903320 6.9413610324
|
|||
|
2 0.7252002606 19.7337029192
|
|||
|
3 0.9436155099 25.6770841854
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -109.008294709885675
|
|||
|
@@ 7 2 -108.538184781333896
|
|||
|
@@ 7 3 -108.319769532024381
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9414 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7753 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3788 % / 0.8459 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9808
|
|||
|
|
|||
|
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 | | 0.986558 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.023545 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.037194 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.048899 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.037267 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9895
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198772
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022133
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.7337 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4191 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1314 % / 0.4495 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.0826
|
|||
|
|
|||
|
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 | 8 | | 0.943729 |
|
|||
|
| 5 3 | 2 1 | 9 | | -0.227723 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.018074 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9710
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199418
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015243
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.6771 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2137 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2515 % / 1.5349 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.4149
|
|||
|
|
|||
|
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 | 8 | | 0.217537 |
|
|||
|
| 7 1 | 1 1 | 1 | | 0.946080 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.068957 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.045492 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9743
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198206
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026731
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 740
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3198257274 8.7029007472
|
|||
|
2 0.3432630572 9.3406629356
|
|||
|
3 1.1917698641 32.4297076628
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -108.943559314539286
|
|||
|
@@ 8 2 -108.920121984653790
|
|||
|
@@ 8 3 -108.071615177756968
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7029 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4168 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.5832 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8844
|
|||
|
|
|||
|
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 | 6 | | -0.697080 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.697083 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.008984 |
|
|||
|
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.008984 |
|
|||
|
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.005295 |
|
|||
|
| 5 4 1 1 | 6 1 2 1 | 12 1 | 12 | -0.005295 |
|
|||
|
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007192 |
|
|||
|
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007192 |
|
|||
|
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.005983 |
|
|||
|
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.005982 |
|
|||
|
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014681 |
|
|||
|
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.011534 |
|
|||
|
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014681 |
|
|||
|
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.011534 |
|
|||
|
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.009562 |
|
|||
|
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.023078 |
|
|||
|
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.017205 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.021332 |
|
|||
|
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.020753 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.009743 |
|
|||
|
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.014418 |
|
|||
|
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.005656 |
|
|||
|
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.013930 |
|
|||
|
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.006187 |
|
|||
|
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.006186 |
|
|||
|
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.014418 |
|
|||
|
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.005656 |
|
|||
|
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.009561 |
|
|||
|
| 6 2 2 3 | 3 2 1 1 | 15 6 | 130 | 0.005208 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.021330 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.020753 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.023080 |
|
|||
|
| 7 2 3 3 | 2 2 1 1 | 17 6 | 132 | -0.005208 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.017205 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.009745 |
|
|||
|
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.013930 |
|
|||
|
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.009174 |
|
|||
|
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | 0.005268 |
|
|||
|
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.009174 |
|
|||
|
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | -0.005268 |
|
|||
|
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.005849 |
|
|||
|
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.007748 |
|
|||
|
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.011016 |
|
|||
|
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.019304 |
|
|||
|
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.005732 |
|
|||
|
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.009605 |
|
|||
|
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.019303 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.009059 |
|
|||
|
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.005275 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.009606 |
|
|||
|
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.005915 |
|
|||
|
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.005611 |
|
|||
|
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006164 |
|
|||
|
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.006015 |
|
|||
|
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.010960 |
|
|||
|
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.010960 |
|
|||
|
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.005611 |
|
|||
|
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.019141 |
|
|||
|
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.019141 |
|
|||
|
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006164 |
|
|||
|
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.007290 |
|
|||
|
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006015 |
|
|||
|
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.005849 |
|
|||
|
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.007748 |
|
|||
|
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.011016 |
|
|||
|
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.005732 |
|
|||
|
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.009606 |
|
|||
|
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.009605 |
|
|||
|
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.019304 |
|
|||
|
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.019304 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.009056 |
|
|||
|
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.005275 |
|
|||
|
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.005914 |
|
|||
|
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.005611 |
|
|||
|
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006164 |
|
|||
|
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006015 |
|
|||
|
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.010960 |
|
|||
|
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.010960 |
|
|||
|
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.005611 |
|
|||
|
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.019140 |
|
|||
|
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006164 |
|
|||
|
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.006015 |
|
|||
|
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.019140 |
|
|||
|
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.007289 |
|
|||
|
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.006178 |
|
|||
|
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.006148 |
|
|||
|
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.016814 |
|
|||
|
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.009744 |
|
|||
|
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.014344 |
|
|||
|
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.008929 |
|
|||
|
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.005869 |
|
|||
|
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.006774 |
|
|||
|
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.009562 |
|
|||
|
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.010204 |
|
|||
|
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.007542 |
|
|||
|
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.016326 |
|
|||
|
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.006656 |
|
|||
|
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.005273 |
|
|||
|
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.005858 |
|
|||
|
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.009561 |
|
|||
|
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.006179 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.009744 |
|
|||
|
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.006656 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.007541 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.010204 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.006149 |
|
|||
|
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.014344 |
|
|||
|
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.005869 |
|
|||
|
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.006774 |
|
|||
|
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.005272 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.016814 |
|
|||
|
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.016326 |
|
|||
|
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.005858 |
|
|||
|
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.008929 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9930
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198410
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005033
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3407 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9868 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0132 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9766
|
|||
|
|
|||
|
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 | 6 | | 0.696389 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.696413 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.033076 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.035009 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.033077 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.035005 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197977
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028377
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.4297 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.4801 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.5199 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7865
|
|||
|
|
|||
|
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 | 7 | | 0.680039 |
|
|||
|
| 7 2 | 2 1 | 4 | | 0.680115 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.078669 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.093181 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.093186 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.078663 |
|
|||
|
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.051526 |
|
|||
|
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.061512 |
|
|||
|
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.061511 |
|
|||
|
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.051526 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9837
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193370
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051068
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1471
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2782406426 7.5713130297
|
|||
|
2 0.3159572264 8.5976334818
|
|||
|
3 1.1801362031 32.1131396415
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -108.985144399251737
|
|||
|
@@ 8 2 -108.947427815480324
|
|||
|
@@ 8 3 -108.083248838831963
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5713 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5428 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1128 % / 0.3444 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.7558
|
|||
|
|
|||
|
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 | 6 | | 0.699558 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.699568 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004507 |
|
|||
|
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.004507 |
|
|||
|
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003595 |
|
|||
|
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003595 |
|
|||
|
| 1 4 5 1 | 5 1 1 2 | 23 2 | (-) 46 | -0.002935 |
|
|||
|
| 5 3 1 2 | 2 1 1 1 | 2 3 | (-) 48 | -0.002936 |
|
|||
|
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.007365 |
|
|||
|
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.005703 |
|
|||
|
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.007364 |
|
|||
|
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.005704 |
|
|||
|
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.002784 |
|
|||
|
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.010183 |
|
|||
|
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.007867 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.011949 |
|
|||
|
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.009311 |
|
|||
|
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.005237 |
|
|||
|
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.007070 |
|
|||
|
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.002987 |
|
|||
|
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003064 |
|
|||
|
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.002986 |
|
|||
|
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.005236 |
|
|||
|
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.002784 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.010833 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.011949 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.006122 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.009310 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.010182 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.007868 |
|
|||
|
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.007071 |
|
|||
|
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004567 |
|
|||
|
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004567 |
|
|||
|
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.002879 |
|
|||
|
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.003783 |
|
|||
|
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005325 |
|
|||
|
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.009220 |
|
|||
|
| 5 3 2 1 | 1 1 1 1 | 7 1 | (-) 168 | 0.003105 |
|
|||
|
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.003054 |
|
|||
|
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003736 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.004318 |
|
|||
|
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003586 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.004447 |
|
|||
|
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.002866 |
|
|||
|
| 6 1 1 3 | 2 1 2 1 | 5 6 | (+) 241 | -0.003209 |
|
|||
|
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.005853 |
|
|||
|
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.006250 |
|
|||
|
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | -0.003084 |
|
|||
|
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | -0.003997 |
|
|||
|
| 6 1 1 3 | 3 4 2 1 | 6 9 | (-) 287 | -0.003010 |
|
|||
|
| 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | -0.002746 |
|
|||
|
| 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.005012 |
|
|||
|
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005480 |
|
|||
|
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | 0.002796 |
|
|||
|
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | -0.002982 |
|
|||
|
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.003435 |
|
|||
|
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | 0.004584 |
|
|||
|
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.004075 |
|
|||
|
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.009943 |
|
|||
|
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009015 |
|
|||
|
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.002870 |
|
|||
|
| 5 7 2 5 | 5 2 1 1 | 11 12 | (+) 337 | 0.003098 |
|
|||
|
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.003547 |
|
|||
|
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003901 |
|
|||
|
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.002879 |
|
|||
|
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.003783 |
|
|||
|
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005325 |
|
|||
|
| 7 2 1 1 | 3 1 2 1 | 6 1 | (-) 362 | 0.003105 |
|
|||
|
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.004447 |
|
|||
|
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.003054 |
|
|||
|
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003737 |
|
|||
|
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.009220 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.004315 |
|
|||
|
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003586 |
|
|||
|
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.002866 |
|
|||
|
| 7 1 1 2 | 3 3 1 1 | 3 7 | (+) 449 | -0.003209 |
|
|||
|
| 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.005011 |
|
|||
|
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.005853 |
|
|||
|
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.006250 |
|
|||
|
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | -0.002796 |
|
|||
|
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.002870 |
|
|||
|
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003902 |
|
|||
|
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005479 |
|
|||
|
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.004076 |
|
|||
|
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.009944 |
|
|||
|
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | -0.002982 |
|
|||
|
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.003436 |
|
|||
|
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009015 |
|
|||
|
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | 0.003084 |
|
|||
|
| 7 4 1 3 | 3 1 1 1 | 3 10 | (-) 494 | 0.003010 |
|
|||
|
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | 0.003997 |
|
|||
|
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | -0.004583 |
|
|||
|
| 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | -0.002746 |
|
|||
|
| 5 6 3 5 | 3 2 1 1 | 10 12 | (+) 531 | 0.003099 |
|
|||
|
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.003546 |
|
|||
|
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.003005 |
|
|||
|
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003003 |
|
|||
|
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.008295 |
|
|||
|
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.003259 |
|
|||
|
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | -0.004835 |
|
|||
|
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.005729 |
|
|||
|
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007054 |
|
|||
|
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.004350 |
|
|||
|
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.002911 |
|
|||
|
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003328 |
|
|||
|
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004706 |
|
|||
|
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.004751 |
|
|||
|
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.003113 |
|
|||
|
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.003572 |
|
|||
|
| 6 1 3 1 | 2 2 1 2 | 7 7 | (+) 612 | -0.002825 |
|
|||
|
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.003727 |
|
|||
|
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.006215 |
|
|||
|
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003262 |
|
|||
|
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.003259 |
|
|||
|
| 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.002924 |
|
|||
|
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004705 |
|
|||
|
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.004750 |
|
|||
|
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.003006 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | 0.004835 |
|
|||
|
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.010835 |
|
|||
|
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.006122 |
|
|||
|
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003263 |
|
|||
|
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.003114 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 4 14 | (+) 672 | -0.002825 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.003726 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.003572 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003004 |
|
|||
|
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.005729 |
|
|||
|
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007054 |
|
|||
|
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.002911 |
|
|||
|
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003327 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.008294 |
|
|||
|
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003064 |
|
|||
|
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.006215 |
|
|||
|
| 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.002924 |
|
|||
|
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.004350 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9912
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199542
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002705
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5976 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3770 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1386 % / 0.4844 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.6294
|
|||
|
|
|||
|
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 | 6 | | 0.700416 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.700399 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.016160 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.017419 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.016159 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.017419 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9911
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199376
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015787
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.1131 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4147 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2591 % / 1.3262 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8790
|
|||
|
|
|||
|
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 | 7 | | 0.695838 |
|
|||
|
| 7 2 | 2 1 | 4 | | 0.695843 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | -0.033884 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.041164 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.041166 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | -0.033883 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9870
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198408
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025182
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 20
|
|||
|
Number of t2 amplitudes : 981
|
|||
|
Total number of amplitudes in ccsd : 1001
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -109.2633850418903450
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -109.2263800130175326
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -109.2396342662553650
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -109.2431086327653134
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -109.2445483969615196
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -109.2447521318989772
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -109.2447774512881722
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -109.2447844524331941
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -109.2447843425318723
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -109.2447842402256839
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -109.2447841720763932
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -109.2447841921303535
|
|||
|
Iter. 12: Coupled cluster CCSD energy : -109.2447842010494412
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -109.244784201049
|
|||
|
Final 2-norm of the CC vector function: 1.29081789D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.9043906664
|
|||
|
|
|||
|
Total RSTAR energy: -109.2633850419
|
|||
|
|
|||
|
Total CCSD energy: -109.2447842010
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 1001
|
|||
|
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 0.5779544040 15.7269393441
|
|||
|
2 0.6469643725 17.6047961105
|
|||
|
3 0.7089425206 19.2913073121
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.666829797013506
|
|||
|
@@ 1 2 -108.597819828539883
|
|||
|
@@ 1 3 -108.535841680401944
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7269 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6760 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.3240 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0825
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | 0.047579 |
|
|||
|
| 2 2 | 2 1 | 12 | | -0.019246 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.047580 |
|
|||
|
| 3 3 | 2 1 | 14 | | -0.019246 |
|
|||
|
| 5 5 | 1 1 | 15 | | -0.034482 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.381298 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.381297 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.782435 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9536
|
|||
|
|
|||
|
Printed all single excitations greater than 0.016443
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199323
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.6048 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 | 13 13 | 511 | -0.282817 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.565620 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.282796 |
|
|||
|
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.282818 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.565621 |
|
|||
|
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.282799 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9797
|
|||
|
|
|||
|
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 : 19.2913 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4984 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5016 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0708
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 2 | 8 | | 0.055165 |
|
|||
|
| 2 2 | 1 1 | 11 | | -0.024261 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.024268 |
|
|||
|
| 5 5 | 4 1 | 18 | | 0.024242 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.209956 |
|
|||
|
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.209967 |
|
|||
|
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.642218 |
|
|||
|
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.642248 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9581
|
|||
|
|
|||
|
Printed all single excitations greater than 0.014120
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199501
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1982
|
|||
|
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 0.7785181386 21.1845561825
|
|||
|
2 0.8344700625 22.7070854818
|
|||
|
3 0.9577704837 26.0622606167
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.466266062498065
|
|||
|
@@ 1 2 -108.410314138571863
|
|||
|
@@ 1 3 -108.287013717358221
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.1846 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 15.7631 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 79.5579 % / 4.6790 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4326
|
|||
|
|
|||
|
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 | 11 | | -0.255447 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.255447 |
|
|||
|
| 5 5 | 1 1 | 15 | | -0.122000 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.869476 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9494
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.079406
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.183561
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7071 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2232 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5109 % / 3.2659 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0475
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | 0.937266 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.070833 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.070833 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.045473 |
|
|||
|
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.077445 |
|
|||
|
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.077445 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9500
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196187
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038868
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.0623 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0626 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4597 % / 1.4777 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1145
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 6 | | 0.558208 |
|
|||
|
| 1 1 | 2 2 | 7 | | 0.576657 |
|
|||
|
| 2 2 | 1 1 | 11 | | 0.360945 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.360945 |
|
|||
|
| 5 5 | 2 1 | 16 | | 0.253811 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.048176 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.048176 |
|
|||
|
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.030226 |
|
|||
|
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.030226 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198053
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027838
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 844
|
|||
|
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 0.4800000315 13.0614652784
|
|||
|
2 0.6912360823 18.8094906149
|
|||
|
3 0.7467177202 20.3192227820
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.764784169532462
|
|||
|
@@ 2 2 -108.553548118762748
|
|||
|
@@ 2 3 -108.498066480802848
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0615 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 75.8083 %
|
|||
|
|
|||
|
Double Excitation Contribution : 24.1917 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.7702
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.863312 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.366521 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.169297 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.195059 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
Printed all single excitations greater than 0.174136
|
|||
|
|
|||
|
Printed all double excitations greater than 0.098370
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8095 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 16.1372 %
|
|||
|
|
|||
|
Double Excitation Contribution : 83.8628 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4387
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.394298 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.515358 |
|
|||
|
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.241242 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.673214 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9656
|
|||
|
|
|||
|
Printed all single excitations greater than 0.080342
|
|||
|
|
|||
|
Printed all double excitations greater than 0.183153
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.3192 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.5002 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.4998 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1601
|
|||
|
|
|||
|
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 | 6 | | 0.031634 |
|
|||
|
| 2 1 | 1 2 | 3 | | 0.058672 |
|
|||
|
| 6 5 | 1 1 | 11 | | -0.137678 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.463507 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.213499 |
|
|||
|
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.811006 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9703
|
|||
|
|
|||
|
Printed all single excitations greater than 0.031624
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197484
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1675
|
|||
|
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 0.4008105928 10.9066110349
|
|||
|
2 0.6040679892 16.4375261444
|
|||
|
3 0.6698040479 18.2262952926
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.843973608294078
|
|||
|
@@ 2 2 -108.640716211800651
|
|||
|
@@ 2 3 -108.574980153157981
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9066 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3241 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2064 % / 2.4695 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0308
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.977995 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.049708 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.098585 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.057010 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197306
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032716
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4375 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.8191 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 16.1923 % / 81.9886 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1361
|
|||
|
|
|||
|
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 | 7 | | -0.029288 |
|
|||
|
| 2 1 | 1 2 | 3 | | 0.106293 |
|
|||
|
| 2 1 | 2 2 | 4 | | -0.036733 |
|
|||
|
| 4 3 | 1 1 | 10 | | 0.029288 |
|
|||
|
| 6 5 | 1 1 | 11 | | 0.055247 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.592783 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.392336 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.648271 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9711
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.026975
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198173
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2263 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 5.7269 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 38.7935 % / 55.4796 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2465
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.235179 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.608537 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.556951 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.460805 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9737
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.047862
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.194189
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 844
|
|||
|
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 0.4800000319 13.0614652897
|
|||
|
2 0.6912360848 18.8094906846
|
|||
|
3 0.7467177660 20.3192240268
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.764784169118315
|
|||
|
@@ 3 2 -108.553548116201128
|
|||
|
@@ 3 3 -108.498066435058789
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0615 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 75.8083 %
|
|||
|
|
|||
|
Double Excitation Contribution : 24.1917 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.7702
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.863312 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.169297 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.366521 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.195059 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
Printed all single excitations greater than 0.174136
|
|||
|
|
|||
|
Printed all double excitations greater than 0.098370
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8095 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 16.1372 %
|
|||
|
|
|||
|
Double Excitation Contribution : 83.8628 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4387
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.394298 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.515413 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.673158 |
|
|||
|
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.241297 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9657
|
|||
|
|
|||
|
Printed all single excitations greater than 0.080342
|
|||
|
|
|||
|
Printed all double excitations greater than 0.183153
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.3192 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.5002 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.4998 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1601
|
|||
|
|
|||
|
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 | 7 | | 0.031631 |
|
|||
|
| 3 1 | 1 2 | 3 | | 0.058672 |
|
|||
|
| 7 5 | 1 1 | 11 | | -0.137681 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.213046 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.463058 |
|
|||
|
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.811456 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9704
|
|||
|
|
|||
|
Printed all single excitations greater than 0.031624
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197484
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1675
|
|||
|
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 0.4008105912 10.9066109928
|
|||
|
2 0.6040679889 16.4375261362
|
|||
|
3 0.6698040477 18.2262952865
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.843973609841584
|
|||
|
@@ 3 2 -108.640716212101054
|
|||
|
@@ 3 3 -108.574980153381418
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9066 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3241 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2064 % / 2.4695 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0308
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.977995 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.098585 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.049708 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.057010 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197306
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032716
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4375 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.8191 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 16.1923 % / 81.9886 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1361
|
|||
|
|
|||
|
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 | 8 | | 0.029289 |
|
|||
|
| 3 1 | 1 2 | 3 | | 0.106293 |
|
|||
|
| 3 1 | 2 2 | 4 | | -0.036733 |
|
|||
|
| 4 2 | 1 1 | 5 | | 0.029287 |
|
|||
|
| 7 5 | 1 1 | 11 | | 0.055247 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.592794 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.392336 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.648260 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9711
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.026975
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198173
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2263 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 5.7269 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 38.7935 % / 55.4796 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2465
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.235179 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.556941 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.608537 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.460815 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9737
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.047862
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.194189
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 748
|
|||
|
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
|
|||
|
3 1.04962507D+00 1.78030926D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.74307162
|
|||
|
2 0.78293508
|
|||
|
3 1.04962507
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
3 0.00178031
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6469641354 17.6047896575
|
|||
|
2 0.7089429413 19.2913187578
|
|||
|
3 0.7278976191 19.8071017800
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.597820065684203
|
|||
|
@@ 4 2 -108.535841259780895
|
|||
|
@@ 4 3 -108.516886581907968
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.6048 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 | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.492216 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.492222 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.492223 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.492214 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
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 : 19.2913 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2576 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7424 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0508
|
|||
|
|
|||
|
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 | 5 | | -0.017437 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.017437 |
|
|||
|
| 4 1 | 1 2 | 2 | | -0.039662 |
|
|||
|
| 8 5 | 1 1 | 7 | | 0.017426 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.301879 |
|
|||
|
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.923425 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010150
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199742
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.8071 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1382 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8618 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0372
|
|||
|
|
|||
|
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 | 5 | | 0.024651 |
|
|||
|
| 2 3 | 2 1 | 6 | | -0.008878 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.024651 |
|
|||
|
| 3 2 | 2 1 | 4 | | -0.008878 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.451403 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.528400 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.528400 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.451403 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007435
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199862
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1489
|
|||
|
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 0.5777555515 15.7215282904
|
|||
|
2 0.6367589816 17.3270932977
|
|||
|
3 0.6821890876 18.5633093673
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.667028649582988
|
|||
|
@@ 4 2 -108.608025219439071
|
|||
|
@@ 4 3 -108.562595113420372
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7215 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2094 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0515 % / 99.7391 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0458
|
|||
|
|
|||
|
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 | 5 | | 0.031079 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.031079 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.481376 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.498101 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.498101 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.481376 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9806
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009152
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199791
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.3271 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.7740 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1329 % / 99.0931 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0883
|
|||
|
|
|||
|
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 | 5 | | -0.059085 |
|
|||
|
| 2 3 | 2 1 | 6 | | 0.019464 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.059085 |
|
|||
|
| 3 2 | 2 1 | 4 | | -0.019464 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.467651 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.507525 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.507525 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.467651 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9799
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.017595
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199225
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5633 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0455 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5830 % / 99.3715 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0213
|
|||
|
|
|||
|
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 | 5 | | -0.013539 |
|
|||
|
| 2 3 | 2 1 | 6 | | 0.006634 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.013539 |
|
|||
|
| 3 2 | 2 1 | 4 | | -0.006634 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.311446 |
|
|||
|
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.925669 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9769
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004264
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199955
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 936
|
|||
|
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 0.3234420415 8.8013056604
|
|||
|
2 0.5373949553 14.6232606012
|
|||
|
3 0.7699775405 20.9521546870
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -108.921342159568766
|
|||
|
@@ 5 2 -108.707389245749454
|
|||
|
@@ 5 3 -108.474806660570280
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8013 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5413 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4587 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2833
|
|||
|
|
|||
|
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 | 13 | | -0.690769 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.690769 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.039990 |
|
|||
|
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.041099 |
|
|||
|
| 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | 0.039356 |
|
|||
|
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.041099 |
|
|||
|
| 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | -0.039356 |
|
|||
|
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.039990 |
|
|||
|
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.057896 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.050540 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.057896 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.050540 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9878
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196511
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037195
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6233 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9691 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0309 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6562
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | -0.325421 |
|
|||
|
| 5 1 | 2 2 | 8 | | 0.236168 |
|
|||
|
| 6 2 | 1 1 | 13 | | 0.627476 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.627476 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.053647 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.053647 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9772
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196946
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034819
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.9522 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.3425 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.6575 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7444
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.913962 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.068813 |
|
|||
|
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.068505 |
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.090650 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.090650 |
|
|||
|
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.075320 |
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.056556 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.075320 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.056556 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9375
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193228
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051604
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1849
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2042812429 5.5587753865
|
|||
|
2 0.2587818723 7.0418129529
|
|||
|
3 0.6699098280 18.2291737155
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -109.040502958185726
|
|||
|
@@ 5 2 -108.986002328779605
|
|||
|
@@ 5 3 -108.574874373057455
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5588 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5057 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1377 % / 0.3565 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.1886
|
|||
|
|
|||
|
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 | 13 | | 0.697125 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.697125 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014092 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014092 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9861
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199505
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014061
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0418 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4573 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0807 % / 0.4620 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.5375
|
|||
|
|
|||
|
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 | 13 | | -0.699029 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.699029 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | 0.005241 |
|
|||
|
| 5 1 1 1 | 2 2 2 1 | 8 2 | (-) 31 | -0.002958 |
|
|||
|
| 5 1 1 1 | 4 2 2 1 | 10 2 | (-) 33 | 0.002958 |
|
|||
|
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003990 |
|
|||
|
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003990 |
|
|||
|
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.005241 |
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.007534 |
|
|||
|
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.005516 |
|
|||
|
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.007534 |
|
|||
|
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.005516 |
|
|||
|
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.003730 |
|
|||
|
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.013477 |
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.003114 |
|
|||
|
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.003731 |
|
|||
|
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.004190 |
|
|||
|
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005951 |
|
|||
|
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008122 |
|
|||
|
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.003435 |
|
|||
|
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.007727 |
|
|||
|
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.012836 |
|
|||
|
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014579 |
|
|||
|
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005004 |
|
|||
|
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003668 |
|
|||
|
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003830 |
|
|||
|
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003730 |
|
|||
|
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.003435 |
|
|||
|
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.004940 |
|
|||
|
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.012836 |
|
|||
|
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003304 |
|
|||
|
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.013477 |
|
|||
|
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.007727 |
|
|||
|
| 7 3 3 3 | 3 1 1 1 | 18 13 | (-) 294 | -0.003467 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003114 |
|
|||
|
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | -0.003731 |
|
|||
|
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.004190 |
|
|||
|
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005951 |
|
|||
|
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008122 |
|
|||
|
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014579 |
|
|||
|
| 5 5 1 5 | 1 2 2 1 | 7 16 | (-) 352 | 0.003467 |
|
|||
|
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005130 |
|
|||
|
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.005004 |
|
|||
|
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003668 |
|
|||
|
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003830 |
|
|||
|
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.005130 |
|
|||
|
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.003324 |
|
|||
|
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004404 |
|
|||
|
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.006221 |
|
|||
|
| 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | -0.004169 |
|
|||
|
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.006103 |
|
|||
|
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003308 |
|
|||
|
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011168 |
|
|||
|
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.004416 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.004918 |
|
|||
|
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003806 |
|
|||
|
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.003762 |
|
|||
|
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | -0.005013 |
|
|||
|
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | -0.003569 |
|
|||
|
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | -0.004652 |
|
|||
|
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005637 |
|
|||
|
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003256 |
|
|||
|
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | -0.004694 |
|
|||
|
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | -0.003327 |
|
|||
|
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.003095 |
|
|||
|
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003825 |
|
|||
|
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003864 |
|
|||
|
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.011217 |
|
|||
|
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.006577 |
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.014726 |
|
|||
|
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.003898 |
|
|||
|
| 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | 0.003362 |
|
|||
|
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003563 |
|
|||
|
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004155 |
|
|||
|
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.004608 |
|
|||
|
| 2 6 5 5 | 1 1 1 1 | 14 11 | (-) 624 | 0.003167 |
|
|||
|
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.003324 |
|
|||
|
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004404 |
|
|||
|
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.006221 |
|
|||
|
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.005013 |
|
|||
|
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.006103 |
|
|||
|
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003308 |
|
|||
|
| 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | 0.004169 |
|
|||
|
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011168 |
|
|||
|
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.004416 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004918 |
|
|||
|
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003806 |
|
|||
|
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003762 |
|
|||
|
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003569 |
|
|||
|
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.004694 |
|
|||
|
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.006577 |
|
|||
|
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.004652 |
|
|||
|
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.005637 |
|
|||
|
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | 0.003327 |
|
|||
|
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.011217 |
|
|||
|
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003563 |
|
|||
|
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004155 |
|
|||
|
| 5 1 3 3 | 5 1 1 1 | 12 6 | (-) 742 | -0.003167 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014726 |
|
|||
|
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.003898 |
|
|||
|
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.003095 |
|
|||
|
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003825 |
|
|||
|
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003256 |
|
|||
|
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003864 |
|
|||
|
| 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | -0.003362 |
|
|||
|
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.004608 |
|
|||
|
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004901 |
|
|||
|
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006289 |
|
|||
|
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.003480 |
|
|||
|
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.004667 |
|
|||
|
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.004552 |
|
|||
|
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006933 |
|
|||
|
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003336 |
|
|||
|
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004901 |
|
|||
|
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006289 |
|
|||
|
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.003480 |
|
|||
|
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.004940 |
|
|||
|
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.004667 |
|
|||
|
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003304 |
|
|||
|
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.004552 |
|
|||
|
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006933 |
|
|||
|
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003336 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199457
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002947
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2292 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4680 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2426 % / 2.2894 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2043
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.958496 |
|
|||
|
| 5 1 | 2 2 | 8 | | -0.203594 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.045411 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.045411 |
|
|||
|
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.072755 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.072755 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9874
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197452
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031825
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 836
|
|||
|
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 0.2980806901 8.1111881838
|
|||
|
2 0.7490028131 20.3814033223
|
|||
|
3 0.8183485722 22.2683974164
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -108.946703510953853
|
|||
|
@@ 6 2 -108.495781387923856
|
|||
|
@@ 6 3 -108.426435628826368
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.1112 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1353 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.8647 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0064
|
|||
|
|
|||
|
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 | | 0.963362 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.051138 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.151956 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.092529 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.057494 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194047
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048434
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.3814 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.8856 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.1144 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9811
|
|||
|
|
|||
|
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 | 7 | | 0.900197 |
|
|||
|
| 6 1 | 1 1 | 1 | | 0.215406 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.216320 |
|
|||
|
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.099907 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.088368 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9599
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189616
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063606
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.2684 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 44.7936 %
|
|||
|
|
|||
|
Double Excitation Contribution : 55.2064 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.9008
|
|||
|
|
|||
|
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 | 7 | | -0.314823 |
|
|||
|
| 6 1 | 1 1 | 1 | | 0.566255 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.524626 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.184163 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.435713 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9585
|
|||
|
|
|||
|
Printed all single excitations greater than 0.133856
|
|||
|
|
|||
|
Printed all double excitations greater than 0.148602
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1657
|
|||
|
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 0.2486293309 6.7655482502
|
|||
|
2 0.7013350498 19.0842975007
|
|||
|
3 0.7779898551 21.1701808582
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -108.996154870104661
|
|||
|
@@ 6 2 -108.543449151223754
|
|||
|
@@ 6 3 -108.466794345965042
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7655 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7612 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2267 % / 1.0121 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9288
|
|||
|
|
|||
|
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 | | 0.985801 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.022915 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.034059 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.054603 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.028595 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.022783 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198757
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022260
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.0843 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4263 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1427 % / 1.4310 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9086
|
|||
|
|
|||
|
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 | 7 | | 0.936390 |
|
|||
|
| 5 2 | 2 1 | 8 | | -0.238544 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.066586 |
|
|||
|
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.056575 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9702
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198420
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025089
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.1702 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 28.1446 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 10.2627 % / 61.5928 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6258
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 1 | 1 | | 0.509069 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.450206 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.310300 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.602358 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9597
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.106103
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.169535
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 836
|
|||
|
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 0.2980806901 8.1111881838
|
|||
|
2 0.7490028131 20.3814033223
|
|||
|
3 0.8183485722 22.2683974164
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -108.946703510953853
|
|||
|
@@ 7 2 -108.495781387923856
|
|||
|
@@ 7 3 -108.426435628826368
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.1112 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1353 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.8647 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0064
|
|||
|
|
|||
|
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 | | 0.963362 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.051138 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.092529 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.151956 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.057494 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194047
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048434
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.3814 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.8856 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.1144 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9811
|
|||
|
|
|||
|
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 | 8 | | 0.900197 |
|
|||
|
| 7 1 | 1 1 | 1 | | 0.215406 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.216320 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.088368 |
|
|||
|
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.099907 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9599
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189616
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063606
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.2684 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 44.7936 %
|
|||
|
|
|||
|
Double Excitation Contribution : 55.2064 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.9008
|
|||
|
|
|||
|
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 | 8 | | -0.314823 |
|
|||
|
| 7 1 | 1 1 | 1 | | 0.566255 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.184163 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.524626 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.435713 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9585
|
|||
|
|
|||
|
Printed all single excitations greater than 0.133856
|
|||
|
|
|||
|
Printed all double excitations greater than 0.148602
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1657
|
|||
|
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 0.2486293309 6.7655482502
|
|||
|
2 0.7013350498 19.0842975007
|
|||
|
3 0.7779898551 21.1701808582
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -108.996154870104647
|
|||
|
@@ 7 2 -108.543449151223768
|
|||
|
@@ 7 3 -108.466794345965042
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7655 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7612 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2267 % / 1.0121 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9288
|
|||
|
|
|||
|
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 | | 0.985801 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.022915 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.028595 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.054603 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.034059 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.022783 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198757
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022260
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.0843 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4263 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1427 % / 1.4310 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9086
|
|||
|
|
|||
|
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 | 8 | | 0.936390 |
|
|||
|
| 5 3 | 2 1 | 9 | | -0.238544 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.066586 |
|
|||
|
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.056575 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9702
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198420
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025089
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.1702 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 28.1446 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 10.2627 % / 61.5928 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6258
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 1 | 1 | | 0.509069 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.310300 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.450206 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.602358 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9597
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.106103
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.169535
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 740
|
|||
|
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 0.3052705284 8.3068336367
|
|||
|
2 0.3234416132 8.8012940051
|
|||
|
3 0.9828615195 26.7450224315
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -108.939513672634135
|
|||
|
@@ 8 2 -108.921342587893093
|
|||
|
@@ 8 3 -108.261922681579790
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.3068 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8259 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.1741 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7079
|
|||
|
|
|||
|
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 | 6 | | -0.694667 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.694668 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.009700 |
|
|||
|
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.009700 |
|
|||
|
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007497 |
|
|||
|
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007497 |
|
|||
|
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014300 |
|
|||
|
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010633 |
|
|||
|
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014300 |
|
|||
|
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010633 |
|
|||
|
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012202 |
|
|||
|
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.007060 |
|
|||
|
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.025321 |
|
|||
|
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.015961 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.022625 |
|
|||
|
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.021023 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.013986 |
|
|||
|
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016392 |
|
|||
|
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015230 |
|
|||
|
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016392 |
|
|||
|
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012202 |
|
|||
|
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.007060 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.022625 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.021023 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.025321 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.015961 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.013986 |
|
|||
|
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015230 |
|
|||
|
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.009836 |
|
|||
|
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.009836 |
|
|||
|
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.006415 |
|
|||
|
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.009070 |
|
|||
|
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.012178 |
|
|||
|
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.021790 |
|
|||
|
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.007704 |
|
|||
|
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.012443 |
|
|||
|
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.021790 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.009287 |
|
|||
|
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007631 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.012443 |
|
|||
|
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007470 |
|
|||
|
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.006410 |
|
|||
|
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.006803 |
|
|||
|
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006848 |
|
|||
|
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.006214 |
|
|||
|
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013255 |
|
|||
|
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013255 |
|
|||
|
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.006803 |
|
|||
|
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.023006 |
|
|||
|
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023006 |
|
|||
|
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006848 |
|
|||
|
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.009709 |
|
|||
|
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006214 |
|
|||
|
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.006415 |
|
|||
|
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.009070 |
|
|||
|
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.012178 |
|
|||
|
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.007704 |
|
|||
|
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.012443 |
|
|||
|
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.012443 |
|
|||
|
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.021790 |
|
|||
|
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.021790 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.009287 |
|
|||
|
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007631 |
|
|||
|
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007470 |
|
|||
|
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.006410 |
|
|||
|
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.006803 |
|
|||
|
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006848 |
|
|||
|
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006214 |
|
|||
|
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013255 |
|
|||
|
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013255 |
|
|||
|
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.006803 |
|
|||
|
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023006 |
|
|||
|
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006848 |
|
|||
|
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.006214 |
|
|||
|
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.023006 |
|
|||
|
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.009709 |
|
|||
|
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.007117 |
|
|||
|
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.006622 |
|
|||
|
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.006883 |
|
|||
|
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020594 |
|
|||
|
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.007060 |
|
|||
|
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013986 |
|
|||
|
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015999 |
|
|||
|
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.010068 |
|
|||
|
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006921 |
|
|||
|
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007580 |
|
|||
|
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012202 |
|
|||
|
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.009558 |
|
|||
|
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.018027 |
|
|||
|
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.012254 |
|
|||
|
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008259 |
|
|||
|
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019432 |
|
|||
|
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.012965 |
|
|||
|
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012202 |
|
|||
|
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.007117 |
|
|||
|
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.007060 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013986 |
|
|||
|
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.012254 |
|
|||
|
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.012965 |
|
|||
|
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.009558 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008259 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.018027 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.006622 |
|
|||
|
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.006883 |
|
|||
|
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015999 |
|
|||
|
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006921 |
|
|||
|
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007580 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020595 |
|
|||
|
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019432 |
|
|||
|
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.010068 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9920
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197814
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005898
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8013 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5412 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4588 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2831
|
|||
|
|
|||
|
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 | 6 | | 0.690765 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.690774 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.057912 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.050538 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.057913 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.050538 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196511
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037196
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.7450 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0372 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9628 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0193
|
|||
|
|
|||
|
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 | 6 | | -0.012873 |
|
|||
|
| 6 3 | 2 1 | 7 | | 0.004411 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.012873 |
|
|||
|
| 7 2 | 2 1 | 4 | | -0.004409 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.684306 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.684305 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9679
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003856
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199963
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1471
|
|||
|
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 0.2587786143 7.0417242994
|
|||
|
2 0.2936171639 7.9897294577
|
|||
|
3 0.8005430017 21.7838831962
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -108.986005586734564
|
|||
|
@@ 8 2 -108.951167037144188
|
|||
|
@@ 8 3 -108.444241199334996
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.0417 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4572 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0807 % / 0.4621 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.5364
|
|||
|
|
|||
|
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 | 6 | | 0.699028 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.699029 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.005239 |
|
|||
|
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.005240 |
|
|||
|
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.002957 |
|
|||
|
| 5 4 1 1 | 6 1 2 1 | 12 1 | (-) 12 | 0.002957 |
|
|||
|
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003990 |
|
|||
|
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003990 |
|
|||
|
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.007533 |
|
|||
|
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.005517 |
|
|||
|
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.007533 |
|
|||
|
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.005517 |
|
|||
|
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.008140 |
|
|||
|
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006776 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.012428 |
|
|||
|
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008449 |
|
|||
|
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.004731 |
|
|||
|
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.007884 |
|
|||
|
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.004731 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.004942 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.012427 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003304 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008449 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.008140 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006776 |
|
|||
|
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.007884 |
|
|||
|
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.005129 |
|
|||
|
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.005129 |
|
|||
|
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.003324 |
|
|||
|
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004404 |
|
|||
|
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.006223 |
|
|||
|
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011169 |
|
|||
|
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.005017 |
|
|||
|
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003308 |
|
|||
|
| 5 3 2 1 | 1 1 1 1 | 7 1 | (-) 168 | 0.004170 |
|
|||
|
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.004416 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.004915 |
|
|||
|
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003806 |
|
|||
|
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.003764 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.006102 |
|
|||
|
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.003570 |
|
|||
|
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.004651 |
|
|||
|
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.005638 |
|
|||
|
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | -0.003563 |
|
|||
|
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | -0.004154 |
|
|||
|
| 6 1 1 3 | 3 4 2 1 | 6 9 | (-) 287 | -0.003166 |
|
|||
|
| 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | -0.003363 |
|
|||
|
| 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.004695 |
|
|||
|
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.006578 |
|
|||
|
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | 0.003327 |
|
|||
|
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | -0.003097 |
|
|||
|
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.003823 |
|
|||
|
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | 0.004551 |
|
|||
|
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.014727 |
|
|||
|
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | 0.003899 |
|
|||
|
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.011217 |
|
|||
|
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003256 |
|
|||
|
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.004607 |
|
|||
|
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003863 |
|
|||
|
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.003324 |
|
|||
|
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004404 |
|
|||
|
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.006223 |
|
|||
|
| 7 2 1 1 | 3 1 2 1 | 6 1 | (-) 362 | 0.004169 |
|
|||
|
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003308 |
|
|||
|
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.006102 |
|
|||
|
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.004416 |
|
|||
|
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011169 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.004915 |
|
|||
|
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003806 |
|
|||
|
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.003764 |
|
|||
|
| 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.005017 |
|
|||
|
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.003570 |
|
|||
|
| 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.004694 |
|
|||
|
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.004652 |
|
|||
|
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.005638 |
|
|||
|
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | -0.003327 |
|
|||
|
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003256 |
|
|||
|
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003863 |
|
|||
|
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.006578 |
|
|||
|
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.014728 |
|
|||
|
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | 0.003899 |
|
|||
|
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | -0.003097 |
|
|||
|
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.003823 |
|
|||
|
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.011217 |
|
|||
|
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | 0.003563 |
|
|||
|
| 7 4 1 3 | 3 1 1 1 | 3 10 | (-) 494 | 0.003166 |
|
|||
|
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | 0.004154 |
|
|||
|
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | -0.004551 |
|
|||
|
| 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | -0.003362 |
|
|||
|
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.004607 |
|
|||
|
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.003435 |
|
|||
|
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003112 |
|
|||
|
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | -0.003733 |
|
|||
|
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.010033 |
|
|||
|
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.003728 |
|
|||
|
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.003481 |
|
|||
|
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | -0.006934 |
|
|||
|
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.005952 |
|
|||
|
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.008124 |
|
|||
|
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.005004 |
|
|||
|
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003669 |
|
|||
|
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003831 |
|
|||
|
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004902 |
|
|||
|
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006290 |
|
|||
|
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.006108 |
|
|||
|
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.005072 |
|
|||
|
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.004191 |
|
|||
|
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.006513 |
|
|||
|
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005628 |
|
|||
|
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.003728 |
|
|||
|
| 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.002986 |
|
|||
|
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004902 |
|
|||
|
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006290 |
|
|||
|
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.003435 |
|
|||
|
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.003481 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | 0.006934 |
|
|||
|
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.004942 |
|
|||
|
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.005072 |
|
|||
|
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003304 |
|
|||
|
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005628 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.004191 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.006108 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003111 |
|
|||
|
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | -0.003732 |
|
|||
|
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.005952 |
|
|||
|
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.008124 |
|
|||
|
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003669 |
|
|||
|
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003831 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.010033 |
|
|||
|
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.006513 |
|
|||
|
| 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.002986 |
|
|||
|
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.005004 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199456
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002947
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9897 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0641 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1013 % / 0.8346 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2882
|
|||
|
|
|||
|
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 | 6 | | 0.698924 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.698927 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.029044 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.025464 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.029044 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.025464 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9899
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199062
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019348
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7839 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.4176 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3371 % / 98.2453 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1199
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 1 | 9 | | 0.059557 |
|
|||
|
| 8 1 | 1 2 | 2 | | -0.102655 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.690900 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.690898 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.023812
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198577
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 20
|
|||
|
Number of t2 amplitudes : 981
|
|||
|
Total number of amplitudes in ccsd : 1001
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -109.2447842010494412
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -109.2643744064999396
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -109.2615035764377183
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -109.2621969244123079
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -109.2622608171637495
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -109.2622818366438935
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -109.2622935011890775
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -109.2622971802509113
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -109.2622980516409967
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -109.2622980815918936
|
|||
|
Iter. 10: Coupled cluster CC3 energy : -109.2622980883141395
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -109.262298088314
|
|||
|
Final 2-norm of the CC vector function: 3.60948369D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.9043906664
|
|||
|
|
|||
|
Total RSTAR energy: -109.2447842010
|
|||
|
|
|||
|
Total CC3 energy: -109.2622980883
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 1001
|
|||
|
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= 0.708943
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5092756442 13.8580952232
|
|||
|
2 0.5865240360 15.9601308907
|
|||
|
3 0.6118738903 16.6499355157
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.753022444108936
|
|||
|
@@ 1 2 -108.675774052361959
|
|||
|
@@ 1 3 -108.650424198060449
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8581 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4731 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5269 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0689
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 7 | | -0.015650 |
|
|||
|
| 2 2 | 1 1 | 11 | | 0.040888 |
|
|||
|
| 2 2 | 2 1 | 12 | | -0.017138 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.040888 |
|
|||
|
| 3 3 | 2 1 | 14 | | -0.017138 |
|
|||
|
| 5 5 | 1 1 | 15 | | -0.022737 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.376378 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.376378 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.788532 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9538
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013756
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199526
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9601 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 | 13 13 | 511 | -0.283026 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.566051 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.283024 |
|
|||
|
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.283022 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.566050 |
|
|||
|
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.283022 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9804
|
|||
|
|
|||
|
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 : 16.6499 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2801 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7199 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0530
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 2 | 8 | | 0.046069 |
|
|||
|
| 2 2 | 1 1 | 11 | | -0.012240 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.012240 |
|
|||
|
| 5 5 | 4 1 | 18 | | 0.017052 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.644831 |
|
|||
|
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.644830 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9134
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010585
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199720
|
|||
|
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= 0.611874
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.511535 13.919586
|
|||
|
2 0.588521 16.014463
|
|||
|
3 0.615557 16.750160
|
|||
|
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= 0.615557
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.511456 13.917438
|
|||
|
2 0.588448 16.012473
|
|||
|
3 0.615421 16.746468
|
|||
|
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= 0.615421
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.511459 13.917517
|
|||
|
2 0.588450 16.012547
|
|||
|
3 0.615426 16.746599
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -108.646871889206807
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9175 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4784 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5216 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0693
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 7 | | -0.015672 |
|
|||
|
| 2 2 | 1 1 | 11 | | 0.041088 |
|
|||
|
| 2 2 | 2 1 | 12 | | -0.017199 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.041088 |
|
|||
|
| 3 3 | 2 1 | 14 | | -0.017199 |
|
|||
|
| 5 5 | 1 1 | 15 | | -0.023099 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.376426 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.376426 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.788390 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9538
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013833
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199521
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0125 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 | 13 13 | 511 | -0.283007 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.566030 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.283005 |
|
|||
|
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.283010 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.566041 |
|
|||
|
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.283010 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9804
|
|||
|
|
|||
|
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 : 16.7466 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2856 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7144 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0535
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 2 | 8 | | 0.046346 |
|
|||
|
| 2 2 | 1 1 | 11 | | -0.012553 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.012553 |
|
|||
|
| 5 5 | 4 1 | 18 | | 0.017434 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.644893 |
|
|||
|
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.644892 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9135
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010689
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199714
|
|||
|
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= 0.588450
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.512058 13.933805
|
|||
|
2 0.588987 16.027158
|
|||
|
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= 0.588987
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.512047 13.933497
|
|||
|
2 0.588977 16.026872
|
|||
|
|
|||
|
Converged root to diff. 0.000011 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -108.673321364606736
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9335 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4793 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5207 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0694
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 7 | | -0.015673 |
|
|||
|
| 2 2 | 1 1 | 11 | | 0.041129 |
|
|||
|
| 2 2 | 2 1 | 12 | | -0.017216 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.041129 |
|
|||
|
| 3 3 | 2 1 | 14 | | -0.017216 |
|
|||
|
| 5 5 | 1 1 | 15 | | -0.023132 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.376437 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.376437 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.788357 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9538
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013847
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199520
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0269 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 | 13 13 | 511 | -0.283008 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.566021 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.283007 |
|
|||
|
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.283008 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.566025 |
|
|||
|
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.283008 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9804
|
|||
|
|
|||
|
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
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.512047
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.513721 13.979048
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.513721
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.513687 13.978128
|
|||
|
|
|||
|
Converged root to diff. 0.000034 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -108.748611323625681
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9781 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4835 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5165 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0697
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 7 | | -0.015675 |
|
|||
|
| 2 2 | 1 1 | 11 | | 0.041278 |
|
|||
|
| 2 2 | 2 1 | 12 | | -0.017260 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.041278 |
|
|||
|
| 3 3 | 2 1 | 14 | | -0.017260 |
|
|||
|
| 5 5 | 1 1 | 15 | | -0.023449 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.376461 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.376461 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.788259 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9537
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013907
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199516
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1982
|
|||
|
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= 0.957770
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6876699586 18.7124514531
|
|||
|
2 0.8255445573 22.4642101311
|
|||
|
3 0.9474850452 25.7823795984
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.574628129716231
|
|||
|
@@ 1 2 -108.436753531015910
|
|||
|
@@ 1 3 -108.314813043104806
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7125 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.2079 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 90.6010 % / 5.1911 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2096
|
|||
|
|
|||
|
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 | 11 | | -0.123886 |
|
|||
|
| 2 2 | 2 1 | 12 | | 0.056800 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.123886 |
|
|||
|
| 3 3 | 2 1 | 14 | | 0.056800 |
|
|||
|
| 5 5 | 1 1 | 15 | | -0.066308 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.927438 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9496
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.041027
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195747
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.4642 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.8366 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4142 % / 6.7492 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | 0.920207 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.098226 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.098226 |
|
|||
|
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.130833 |
|
|||
|
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.130833 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9488
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192704
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053529
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.7824 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.1809 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.3566 % / 6.4625 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4335
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 6 | | 0.509633 |
|
|||
|
| 1 1 | 2 2 | 7 | | 0.600797 |
|
|||
|
| 2 2 | 1 1 | 11 | | 0.325620 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.325620 |
|
|||
|
| 5 5 | 2 1 | 16 | | 0.268017 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.062629 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.127301 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.062629 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.127301 |
|
|||
|
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.095135 |
|
|||
|
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.095135 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192022
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055925
|
|||
|
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= 0.947485
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.688046 18.722680
|
|||
|
2 0.825593 22.465523
|
|||
|
3 0.947578 25.784909
|
|||
|
|
|||
|
Converged root to diff. -0.000093 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -108.314720088659314
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7227 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.2328 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 90.5776 % / 5.1896 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2102
|
|||
|
|
|||
|
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 | 11 | | -0.124350 |
|
|||
|
| 2 2 | 2 1 | 12 | | 0.056858 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.124350 |
|
|||
|
| 3 3 | 2 1 | 14 | | 0.056858 |
|
|||
|
| 5 5 | 1 1 | 15 | | -0.066337 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.927314 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9496
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.041147
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195721
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.4655 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.8587 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4136 % / 6.7277 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6060
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | 0.920331 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.098102 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.098102 |
|
|||
|
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.130549 |
|
|||
|
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.130549 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9489
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192726
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053446
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.7849 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.3234 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.3354 % / 6.3412 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4679
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 6 | | 0.509816 |
|
|||
|
| 1 1 | 2 2 | 7 | | 0.601208 |
|
|||
|
| 2 2 | 1 1 | 11 | | 0.326424 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.326425 |
|
|||
|
| 5 5 | 2 1 | 16 | | 0.267796 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.061874 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.126270 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.061874 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.126270 |
|
|||
|
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.093497 |
|
|||
|
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.093497 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9814
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192170
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055413
|
|||
|
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= 0.825593
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.692279 18.837880
|
|||
|
2 0.826154 22.480781
|
|||
|
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= 0.826154
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.692263 18.837428
|
|||
|
2 0.826155 22.480820
|
|||
|
|
|||
|
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 -108.436143112329262
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8374 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.5342 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 90.2987 % / 5.1671 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2179
|
|||
|
|
|||
|
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 | 11 | | -0.129888 |
|
|||
|
| 2 2 | 2 1 | 12 | | 0.057467 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.129888 |
|
|||
|
| 3 3 | 2 1 | 14 | | 0.057467 |
|
|||
|
| 5 5 | 1 1 | 15 | | -0.066631 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.925882 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9498
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.042588
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195413
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.4808 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.1217 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4117 % / 6.4667 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6795
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | 0.921648 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.096465 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.096465 |
|
|||
|
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.127115 |
|
|||
|
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.127115 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9489
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192999
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052453
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.692263
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.696500 18.952724
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.696500
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.696374 18.949313
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.696374
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.696378 18.949404
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 1 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -108.565920273209883
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9494 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.8413 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 90.0127 % / 5.1460 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2256
|
|||
|
|
|||
|
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 | 11 | | -0.135290 |
|
|||
|
| 2 2 | 2 1 | 12 | | 0.058048 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.135290 |
|
|||
|
| 3 3 | 2 1 | 14 | | 0.058048 |
|
|||
|
| 5 5 | 1 1 | 15 | | -0.067011 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.924412 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9499
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.044006
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195099
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 844
|
|||
|
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= 0.746718
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4574767579 12.4485758256
|
|||
|
2 0.6035592177 16.4236817668
|
|||
|
3 0.6088841264 16.5685799038
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.804821330440191
|
|||
|
@@ 2 2 -108.658738870594718
|
|||
|
@@ 2 3 -108.653413961879849
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4486 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 57.4630 %
|
|||
|
|
|||
|
Double Excitation Contribution : 42.5370 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.1623
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.750709 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.493330 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.216134 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.302501 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9722
|
|||
|
|
|||
|
Printed all single excitations greater than 0.151609
|
|||
|
|
|||
|
Printed all double excitations greater than 0.130441
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4237 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0527 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9473 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0230
|
|||
|
|
|||
|
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 | 7 | | -0.016241 |
|
|||
|
| 4 3 | 1 1 | 10 | | -0.016233 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.491988 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.492041 |
|
|||
|
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.491994 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.492168 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004593
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199947
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5686 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 31.6443 %
|
|||
|
|
|||
|
Double Excitation Contribution : 68.3557 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6804
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.557098 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.329268 |
|
|||
|
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.317933 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.648624 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9698
|
|||
|
|
|||
|
Printed all single excitations greater than 0.112507
|
|||
|
|
|||
|
Printed all double excitations greater than 0.165355
|
|||
|
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= 0.608884
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.459215 12.495873
|
|||
|
2 0.607931 16.542647
|
|||
|
3 0.612816 16.675577
|
|||
|
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= 0.612816
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.459165 12.494526
|
|||
|
2 0.607812 16.539404
|
|||
|
3 0.612720 16.672954
|
|||
|
|
|||
|
Converged root to diff. 0.000096 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -108.649578277592170
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4945 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 58.7104 %
|
|||
|
|
|||
|
Double Excitation Contribution : 41.2896 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.1924
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.758909 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.485819 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.213331 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.296211 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9722
|
|||
|
|
|||
|
Printed all single excitations greater than 0.153245
|
|||
|
|
|||
|
Printed all double excitations greater than 0.128514
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5394 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0536 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9464 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0232
|
|||
|
|
|||
|
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 | 7 | | -0.016366 |
|
|||
|
| 4 3 | 1 1 | 10 | | -0.016365 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.491964 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.491968 |
|
|||
|
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.491964 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.491976 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004629
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199946
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6730 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 30.5416 %
|
|||
|
|
|||
|
Double Excitation Contribution : 69.4584 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6631
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.547234 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.344826 |
|
|||
|
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.313022 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.651530 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9700
|
|||
|
|
|||
|
Printed all single excitations greater than 0.110529
|
|||
|
|
|||
|
Printed all double excitations greater than 0.166683
|
|||
|
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= 0.607812
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.459223 12.496100
|
|||
|
2 0.607964 16.543530
|
|||
|
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= 0.607964
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.459221 12.496050
|
|||
|
2 0.607959 16.543405
|
|||
|
|
|||
|
Converged root to diff. 0.000005 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -108.654339106149806
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4961 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 58.7420 %
|
|||
|
|
|||
|
Double Excitation Contribution : 41.2580 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.1932
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.759116 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.485640 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.213245 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.296065 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9722
|
|||
|
|
|||
|
Printed all single excitations greater than 0.153287
|
|||
|
|
|||
|
Printed all double excitations greater than 0.128465
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5434 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0536 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9464 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0232
|
|||
|
|
|||
|
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 | 7 | | -0.016366 |
|
|||
|
| 4 3 | 1 1 | 10 | | -0.016365 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.491964 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.491968 |
|
|||
|
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.491964 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.491976 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004629
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199946
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.459221
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.460878 12.541118
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.460878
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.460860 12.540644
|
|||
|
|
|||
|
Converged root to diff. 0.000017 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -108.801437898863512
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5406 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 59.9434 %
|
|||
|
|
|||
|
Double Excitation Contribution : 40.0566 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.2233
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.766926 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.478293 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.210597 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.289807 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9723
|
|||
|
|
|||
|
Printed all single excitations greater than 0.154846
|
|||
|
|
|||
|
Printed all double excitations greater than 0.126581
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1675
|
|||
|
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= 0.669804
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3968419895 10.7986198469
|
|||
|
2 0.5168265589 14.0635660637
|
|||
|
3 0.5712932474 15.5456800505
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.865456098815116
|
|||
|
@@ 2 2 -108.745471529428599
|
|||
|
@@ 2 3 -108.691004840953966
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7986 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4891 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2250 % / 4.2860 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6009
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.968683 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.051839 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.141036 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.096504 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195437
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042478
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0636 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.8159 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 20.6821 % / 77.5020 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1360
|
|||
|
|
|||
|
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 | 7 | | -0.027018 |
|
|||
|
| 2 1 | 1 2 | 3 | | 0.085679 |
|
|||
|
| 2 1 | 2 2 | 4 | | -0.032478 |
|
|||
|
| 4 3 | 1 1 | 10 | | 0.027018 |
|
|||
|
| 6 5 | 1 1 | 11 | | 0.088262 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.597878 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.445203 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.598894 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9654
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.026951
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198176
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5457 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 13.8367 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 34.6015 % / 51.5618 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4007
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.367947 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.577513 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.490437 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.499720 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9794
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.074395
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.185648
|
|||
|
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= 0.571293
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.397188 10.808047
|
|||
|
2 0.520037 14.150922
|
|||
|
3 0.574980 15.646013
|
|||
|
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= 0.574980
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.397190 10.808089
|
|||
|
2 0.519920 14.147745
|
|||
|
3 0.574848 15.642403
|
|||
|
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= 0.574848
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.397190 10.808087
|
|||
|
2 0.519924 14.147857
|
|||
|
3 0.574853 15.642533
|
|||
|
|
|||
|
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 -108.687445551323606
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8081 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5960 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2249 % / 4.1791 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6590
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.969235 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.051658 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.138910 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.094548 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195546
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041971
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1479 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.8152 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 20.3509 % / 77.8339 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1360
|
|||
|
|
|||
|
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 | 7 | | -0.027080 |
|
|||
|
| 2 1 | 1 2 | 3 | | 0.086346 |
|
|||
|
| 2 1 | 2 2 | 4 | | -0.032518 |
|
|||
|
| 4 3 | 1 1 | 10 | | 0.027080 |
|
|||
|
| 6 5 | 1 1 | 11 | | 0.087512 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.597478 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.441560 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.602887 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9660
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.026946
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198176
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6425 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 13.2640 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 34.9362 % / 51.7998 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3911
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.360236 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.580197 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.495055 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.497670 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9794
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.072840
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.186264
|
|||
|
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= 0.519924
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.397363 10.812801
|
|||
|
2 0.521619 14.193978
|
|||
|
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= 0.521619
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.397366 10.812881
|
|||
|
2 0.521569 14.192602
|
|||
|
|
|||
|
Converged root to diff. 0.000051 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -108.740729528680617
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8129 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6502 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2251 % / 4.1248 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6893
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.969514 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.051579 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.137826 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.093506 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9851
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195602
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041713
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1926 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.8148 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 20.1854 % / 77.9998 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1360
|
|||
|
|
|||
|
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 | 7 | | -0.027112 |
|
|||
|
| 2 1 | 1 2 | 3 | | 0.086725 |
|
|||
|
| 2 1 | 2 2 | 4 | | -0.032563 |
|
|||
|
| 4 3 | 1 1 | 10 | | 0.027112 |
|
|||
|
| 6 5 | 1 1 | 11 | | 0.087064 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.597438 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.439725 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.604804 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9663
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.026943
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198177
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.397366
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.397756 10.823484
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.397756
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.397756 10.823501
|
|||
|
|
|||
|
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 -108.864541746103171
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8235 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7622 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2252 % / 4.0126 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7536
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.970090 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.051295 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.135544 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.091418 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9851
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195716
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041172
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 844
|
|||
|
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= 0.746718
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4574767874 12.4485766283
|
|||
|
2 0.6035591796 16.4236807302
|
|||
|
3 0.6088830375 16.5685502719
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.804821300944255
|
|||
|
@@ 3 2 -108.658738908689998
|
|||
|
@@ 3 3 -108.653415050832109
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4486 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 57.4631 %
|
|||
|
|
|||
|
Double Excitation Contribution : 42.5369 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.1623
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.750710 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.216135 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.493330 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.302500 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9722
|
|||
|
|
|||
|
Printed all single excitations greater than 0.151609
|
|||
|
|
|||
|
Printed all double excitations greater than 0.130441
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.4237 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0527 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9473 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0230
|
|||
|
|
|||
|
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 | 8 | | -0.016231 |
|
|||
|
| 4 2 | 1 1 | 5 | | 0.016244 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.492056 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.492127 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.491885 |
|
|||
|
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.492123 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004593
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199947
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5686 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 31.6444 %
|
|||
|
|
|||
|
Double Excitation Contribution : 68.3556 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6804
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.557098 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.329268 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.648626 |
|
|||
|
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.317929 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9698
|
|||
|
|
|||
|
Printed all single excitations greater than 0.112507
|
|||
|
|
|||
|
Printed all double excitations greater than 0.165355
|
|||
|
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= 0.608883
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.459215 12.495874
|
|||
|
2 0.607931 16.542648
|
|||
|
3 0.612816 16.675578
|
|||
|
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= 0.612816
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.459165 12.494526
|
|||
|
2 0.607812 16.539404
|
|||
|
3 0.612720 16.672954
|
|||
|
|
|||
|
Converged root to diff. 0.000096 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -108.649578297855669
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4945 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 58.7104 %
|
|||
|
|
|||
|
Double Excitation Contribution : 41.2896 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.1924
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.758909 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.213331 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.485819 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.296211 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9722
|
|||
|
|
|||
|
Printed all single excitations greater than 0.153245
|
|||
|
|
|||
|
Printed all double excitations greater than 0.128514
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5394 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0536 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9464 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0232
|
|||
|
|
|||
|
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 | 8 | | -0.016365 |
|
|||
|
| 4 2 | 1 1 | 5 | | 0.016366 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.491968 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.491973 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.491958 |
|
|||
|
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.491972 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004629
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199946
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6730 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 30.5416 %
|
|||
|
|
|||
|
Double Excitation Contribution : 69.4584 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6631
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.547234 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.344826 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.651530 |
|
|||
|
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.313022 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9700
|
|||
|
|
|||
|
Printed all single excitations greater than 0.110529
|
|||
|
|
|||
|
Printed all double excitations greater than 0.166683
|
|||
|
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= 0.607812
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.459223 12.496100
|
|||
|
2 0.607964 16.543530
|
|||
|
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= 0.607964
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.459221 12.496050
|
|||
|
2 0.607959 16.543405
|
|||
|
|
|||
|
Converged root to diff. 0.000005 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -108.654339106217449
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4961 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 58.7420 %
|
|||
|
|
|||
|
Double Excitation Contribution : 41.2580 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.1932
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.759116 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.213245 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.485640 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.296065 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9722
|
|||
|
|
|||
|
Printed all single excitations greater than 0.153287
|
|||
|
|
|||
|
Printed all double excitations greater than 0.128465
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5434 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0536 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9464 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0232
|
|||
|
|
|||
|
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 | 8 | | -0.016365 |
|
|||
|
| 4 2 | 1 1 | 5 | | 0.016366 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.491968 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.491973 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.491958 |
|
|||
|
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.491972 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004629
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199946
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.459221
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.460878 12.541118
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.460878
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.460860 12.540644
|
|||
|
|
|||
|
Converged root to diff. 0.000017 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -108.801437898868642
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5406 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 59.9434 %
|
|||
|
|
|||
|
Double Excitation Contribution : 40.0566 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.2233
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.766926 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.210597 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.478293 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.289807 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9723
|
|||
|
|
|||
|
Printed all single excitations greater than 0.154846
|
|||
|
|
|||
|
Printed all double excitations greater than 0.126581
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1675
|
|||
|
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= 0.669804
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3968419895 10.7986198468
|
|||
|
2 0.5168265589 14.0635660644
|
|||
|
3 0.5712932474 15.5456800505
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.865456098820303
|
|||
|
@@ 3 2 -108.745471529405449
|
|||
|
@@ 3 3 -108.691004840952942
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7986 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4891 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2250 % / 4.2860 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6009
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.968683 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.141036 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.051839 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.096504 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195437
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042478
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0636 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.8159 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 20.6821 % / 77.5020 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1360
|
|||
|
|
|||
|
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 | 8 | | 0.027018 |
|
|||
|
| 3 1 | 1 2 | 3 | | 0.085679 |
|
|||
|
| 3 1 | 2 2 | 4 | | -0.032478 |
|
|||
|
| 4 2 | 1 1 | 5 | | 0.027018 |
|
|||
|
| 7 5 | 1 1 | 11 | | 0.088262 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.597883 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.445203 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.598889 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9654
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.026951
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198176
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5457 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 13.8367 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 34.6015 % / 51.5618 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4007
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.367947 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.490426 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.577513 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.499731 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9794
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.074395
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.185648
|
|||
|
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= 0.571293
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.397188 10.808047
|
|||
|
2 0.520037 14.150922
|
|||
|
3 0.574980 15.646013
|
|||
|
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= 0.574980
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.397190 10.808089
|
|||
|
2 0.519920 14.147745
|
|||
|
3 0.574848 15.642403
|
|||
|
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= 0.574848
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.397190 10.808087
|
|||
|
2 0.519924 14.147857
|
|||
|
3 0.574853 15.642533
|
|||
|
|
|||
|
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 -108.687445551337120
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8081 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5960 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2249 % / 4.1791 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6590
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.969235 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.138910 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.051658 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.094548 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195546
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041971
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1479 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.8152 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 20.3509 % / 77.8339 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1360
|
|||
|
|
|||
|
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 | 8 | | 0.027080 |
|
|||
|
| 3 1 | 1 2 | 3 | | 0.086346 |
|
|||
|
| 3 1 | 2 2 | 4 | | -0.032518 |
|
|||
|
| 4 2 | 1 1 | 5 | | 0.027079 |
|
|||
|
| 7 5 | 1 1 | 11 | | 0.087512 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.597481 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.441560 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.602884 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9660
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.026946
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198176
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6425 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 13.2640 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 34.9362 % / 51.7998 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3911
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.360236 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.495041 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.580197 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.497683 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9794
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.072840
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.186264
|
|||
|
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= 0.519924
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.397363 10.812801
|
|||
|
2 0.521619 14.193978
|
|||
|
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= 0.521619
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.397366 10.812881
|
|||
|
2 0.521569 14.192602
|
|||
|
|
|||
|
Converged root to diff. 0.000051 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -108.740729528664929
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8129 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6502 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2251 % / 4.1248 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6893
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.969514 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.137827 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.051579 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.093506 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9851
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195602
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041713
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1926 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.8148 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 20.1854 % / 77.9998 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1360
|
|||
|
|
|||
|
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 | 8 | | 0.027112 |
|
|||
|
| 3 1 | 1 2 | 3 | | 0.086725 |
|
|||
|
| 3 1 | 2 2 | 4 | | -0.032563 |
|
|||
|
| 4 2 | 1 1 | 5 | | 0.027112 |
|
|||
|
| 7 5 | 1 1 | 11 | | 0.087064 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.597438 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.439725 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.604804 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9663
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.026943
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198177
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.397366
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.397756 10.823484
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.397756
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.397756 10.823501
|
|||
|
|
|||
|
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 -108.864541746100883
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8235 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7622 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2252 % / 4.0126 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7536
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.970090 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.135544 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.051295 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.091418 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9851
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195716
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041172
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 748
|
|||
|
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= 0.727898
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5861200289 15.9491373001
|
|||
|
2 0.6111183674 16.6293766940
|
|||
|
3 0.6562424904 17.8572665414
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.676178059393536
|
|||
|
@@ 4 2 -108.651179720881160
|
|||
|
@@ 4 3 -108.606055597905495
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9491 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 | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.492507 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.492513 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.492514 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.492507 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
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 : 16.6294 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1434 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8566 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0379
|
|||
|
|
|||
|
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 | 5 | | -0.008718 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.008718 |
|
|||
|
| 4 1 | 1 2 | 2 | | -0.032993 |
|
|||
|
| 8 5 | 1 1 | 7 | | 0.012174 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.229441 |
|
|||
|
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.924924 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9537
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007573
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199857
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.8573 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0251 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9749 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0158
|
|||
|
|
|||
|
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 | 5 | | 0.008080 |
|
|||
|
| 2 3 | 2 1 | 6 | | -0.003282 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.008080 |
|
|||
|
| 3 2 | 2 1 | 4 | | -0.003282 |
|
|||
|
| 4 1 | 1 2 | 2 | | 0.005067 |
|
|||
|
| 8 5 | 1 1 | 7 | | -0.008311 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.495603 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.465250 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.465250 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.495602 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9615
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003169
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199975
|
|||
|
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= 0.656242
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.587623 15.990042
|
|||
|
2 0.613912 16.705393
|
|||
|
3 0.658109 17.908052
|
|||
|
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= 0.658109
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.587585 15.988996
|
|||
|
2 0.613841 16.703470
|
|||
|
3 0.658061 17.906761
|
|||
|
|
|||
|
Converged root to diff. 0.000047 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -108.604236707109536
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9890 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 | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.492498 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.492503 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.492503 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.492497 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
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 : 16.7035 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1457 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8543 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0382
|
|||
|
|
|||
|
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 | 5 | | -0.008906 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.008906 |
|
|||
|
| 4 1 | 1 2 | 2 | | -0.033152 |
|
|||
|
| 8 5 | 1 1 | 7 | | 0.012382 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.233129 |
|
|||
|
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.925027 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9547
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007633
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199854
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9068 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0260 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9740 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0161
|
|||
|
|
|||
|
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 | 5 | | 0.008444 |
|
|||
|
| 2 3 | 2 1 | 6 | | -0.003418 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.008444 |
|
|||
|
| 3 2 | 2 1 | 4 | | -0.003418 |
|
|||
|
| 4 1 | 1 2 | 2 | | 0.004884 |
|
|||
|
| 8 5 | 1 1 | 7 | | -0.008109 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.494898 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.467452 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.467451 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.494898 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9629
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003223
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199974
|
|||
|
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= 0.613841
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.588483 16.013438
|
|||
|
2 0.615485 16.748200
|
|||
|
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= 0.615485
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.588450 16.012539
|
|||
|
2 0.615425 16.746559
|
|||
|
|
|||
|
Converged root to diff. 0.000060 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -108.646873340913217
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0125 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 | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.492490 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.492495 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.492495 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.492490 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
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 : 16.7466 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1470 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.8530 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0384
|
|||
|
|
|||
|
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 | 5 | | -0.009012 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.009012 |
|
|||
|
| 4 1 | 1 2 | 2 | | -0.033250 |
|
|||
|
| 8 5 | 1 1 | 7 | | 0.012502 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.235210 |
|
|||
|
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.925116 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9553
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007669
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199853
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.588450
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.588988 16.027177
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.588988
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.588977 16.026887
|
|||
|
|
|||
|
Converged root to diff. 0.000011 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -108.673320805063554
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0269 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 | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.492486 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.492490 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.492490 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.492486 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1489
|
|||
|
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= 0.682189
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5131147030 13.9625613279
|
|||
|
2 0.5631926972 15.3252528670
|
|||
|
3 0.5892835343 16.0352206591
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.749183385285605
|
|||
|
@@ 4 2 -108.699105391141927
|
|||
|
@@ 4 3 -108.673014554062220
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9626 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1650 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0505 % / 99.7845 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0407
|
|||
|
|
|||
|
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 | 5 | | 0.027480 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.027480 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.484539 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.495992 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.495992 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.484539 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9814
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008124
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199835
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3253 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3973 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1741 % / 99.4286 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0632
|
|||
|
|
|||
|
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 | 5 | | -0.042388 |
|
|||
|
| 2 3 | 2 1 | 6 | | 0.013777 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.042388 |
|
|||
|
| 3 2 | 2 1 | 4 | | -0.013777 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.339624 |
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.466079 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.453007 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.453007 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.466079 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9819
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012607
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199602
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.0352 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1922 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4480 % / 99.3598 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0439
|
|||
|
|
|||
|
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 | 5 | | -0.028270 |
|
|||
|
| 2 3 | 2 1 | 6 | | 0.012726 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.028270 |
|
|||
|
| 3 2 | 2 1 | 4 | | -0.012726 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.284424 |
|
|||
|
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.840895 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.238084 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.238084 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9504
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008769
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199808
|
|||
|
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= 0.589284
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.515156 14.018119
|
|||
|
2 0.566069 15.403531
|
|||
|
3 0.592267 16.116418
|
|||
|
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= 0.592267
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.515093 14.016380
|
|||
|
2 0.565981 15.401133
|
|||
|
3 0.592174 16.113876
|
|||
|
|
|||
|
Converged root to diff. 0.000093 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -108.670124023762909
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0164 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1659 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0505 % / 99.7836 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0408
|
|||
|
|
|||
|
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 | 5 | | 0.027557 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.027557 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.484488 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.496002 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.496002 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.484488 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008145
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199834
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4011 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4145 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1696 % / 99.4160 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0645
|
|||
|
|
|||
|
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 | 5 | | -0.043264 |
|
|||
|
| 2 3 | 2 1 | 6 | | 0.014162 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.043264 |
|
|||
|
| 3 2 | 2 1 | 4 | | -0.014162 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.316714 |
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.468455 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.458614 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.458614 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.468455 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012876
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199585
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1139 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1821 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4576 % / 99.3604 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0427
|
|||
|
|
|||
|
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 | 5 | | -0.027503 |
|
|||
|
| 2 3 | 2 1 | 6 | | 0.012409 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.027503 |
|
|||
|
| 3 2 | 2 1 | 4 | | -0.012409 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.286356 |
|
|||
|
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.851173 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.226584 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.226584 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9545
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008534
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199818
|
|||
|
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= 0.565981
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.515651 14.031583
|
|||
|
2 0.566753 15.422122
|
|||
|
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= 0.566753
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.515635 14.031140
|
|||
|
2 0.566731 15.421530
|
|||
|
|
|||
|
Converged root to diff. 0.000022 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -108.695567286053077
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0311 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1661 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0505 % / 99.7833 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0408
|
|||
|
|
|||
|
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 | 5 | | 0.027581 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.027581 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.484469 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.496011 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.496011 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.484469 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008152
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199834
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4215 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4192 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1684 % / 99.4124 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0649
|
|||
|
|
|||
|
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 | 5 | | -0.043496 |
|
|||
|
| 2 3 | 2 1 | 6 | | 0.014280 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.043496 |
|
|||
|
| 3 2 | 2 1 | 4 | | -0.014280 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.310541 |
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.469026 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.460082 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.460082 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.469026 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012949
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199580
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.515635
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.516697 14.060044
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.516697
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.516675 14.059451
|
|||
|
|
|||
|
Converged root to diff. 0.000022 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -108.745622748907508
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0595 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1666 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0505 % / 99.7829 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0409
|
|||
|
|
|||
|
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 | 5 | | 0.027622 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.027622 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.484440 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.496020 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.496020 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.484440 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008164
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199833
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 936
|
|||
|
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= 0.769978
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3102960402 8.4435847688
|
|||
|
2 0.4874918974 13.2653293203
|
|||
|
3 0.7571238232 20.6023872473
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -108.952002048110998
|
|||
|
@@ 5 2 -108.774806190880923
|
|||
|
@@ 5 3 -108.505174265124722
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.4436 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2974 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7026 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0998
|
|||
|
|
|||
|
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 | 13 | | -0.690656 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.690656 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.040256 |
|
|||
|
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.040256 |
|
|||
|
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.070445 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.055908 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.070445 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.055908 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9866
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196263
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038484
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2653 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8962 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1038 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5874
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | -0.244810 |
|
|||
|
| 5 1 | 2 2 | 8 | | 0.207310 |
|
|||
|
| 6 2 | 1 1 | 13 | | 0.650783 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.650783 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.044390 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.058413 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.044390 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.058413 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9802
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196872
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035235
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.6024 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.7985 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.2015 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1413
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.918009 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.073374 |
|
|||
|
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.072565 |
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.105193 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.105193 |
|
|||
|
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.110674 |
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.066033 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.110674 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.066033 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9533
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190577
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060668
|
|||
|
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= 0.757124
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.310454 8.447893
|
|||
|
2 0.487962 13.278133
|
|||
|
3 0.757196 20.604346
|
|||
|
|
|||
|
Converged root to diff. -0.000072 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -108.505102279634684
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.4479 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2990 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7010 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1009
|
|||
|
|
|||
|
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 | 13 | | -0.690659 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.690659 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.040249 |
|
|||
|
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.040249 |
|
|||
|
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.070375 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.055878 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.070375 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.055878 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9866
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196264
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038476
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2781 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8957 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1043 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5869
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | -0.245394 |
|
|||
|
| 5 1 | 2 2 | 8 | | 0.207508 |
|
|||
|
| 6 2 | 1 1 | 13 | | 0.650635 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.650635 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.044325 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.058403 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.044325 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.058403 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9801
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196871
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035238
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.6043 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.8211 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.1789 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1456
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.918035 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.073365 |
|
|||
|
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.072566 |
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.105091 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.105091 |
|
|||
|
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.110333 |
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.065967 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.110333 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.065967 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9532
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190600
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060593
|
|||
|
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= 0.487962
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.313347 8.526593
|
|||
|
2 0.496118 13.500049
|
|||
|
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= 0.496118
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.313269 8.524492
|
|||
|
2 0.495909 13.494358
|
|||
|
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= 0.495909
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.313271 8.524545
|
|||
|
2 0.495914 13.494495
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -108.766384521011247
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5245 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3390 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6610 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1298
|
|||
|
|
|||
|
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 | 13 | | -0.690736 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.690736 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.040195 |
|
|||
|
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.040195 |
|
|||
|
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.068717 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.055398 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.068717 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.055398 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9864
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196305
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038267
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4945 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8860 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1140 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5779
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | -0.255569 |
|
|||
|
| 5 1 | 2 2 | 8 | | 0.211118 |
|
|||
|
| 6 2 | 1 1 | 13 | | 0.647981 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.647981 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.043196 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.058150 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.043196 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.058150 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9799
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196861
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035293
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.313271
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.314865 8.567909
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.314865
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.314852 8.567570
|
|||
|
|
|||
|
Converged root to diff. 0.000012 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -108.947445659288377
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5676 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3613 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6387 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1461
|
|||
|
|
|||
|
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 | 13 | | -0.690779 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.690779 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.040152 |
|
|||
|
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.040152 |
|
|||
|
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.067823 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.055101 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.067823 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.055101 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9863
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196328
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038151
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1849
|
|||
|
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= 0.669910
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2029308582 5.5220295503
|
|||
|
2 0.2528138010 6.8794134714
|
|||
|
3 0.6605288948 17.9739055371
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -109.059367230121865
|
|||
|
@@ 5 2 -109.009484287356628
|
|||
|
@@ 5 3 -108.601769193554517
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5220 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4749 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1344 % / 0.3907 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.7636
|
|||
|
|
|||
|
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 | 13 | | 0.697851 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.697851 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015649 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015649 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199474
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014493
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8794 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4462 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0874 % / 0.4664 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.4003
|
|||
|
|
|||
|
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 | 13 | | -0.699714 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.699714 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014912 |
|
|||
|
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014912 |
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.016104 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016104 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9900
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199445
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014884
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9739 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6137 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2863 % / 5.1000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1911
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.944958 |
|
|||
|
| 5 1 | 2 2 | 8 | | -0.198449 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.050853 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.050853 |
|
|||
|
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.133162 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.133162 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9864
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194539
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046417
|
|||
|
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= 0.660529
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.202968 5.523028
|
|||
|
2 0.252884 6.881332
|
|||
|
3 0.660559 17.974721
|
|||
|
|
|||
|
Converged root to diff. -0.000030 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -108.601739216673735
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5230 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4749 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1344 % / 0.3907 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.7637
|
|||
|
|
|||
|
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 | 13 | | 0.697851 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.697851 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015649 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015649 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199474
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014493
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8813 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4462 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0874 % / 0.4664 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.4003
|
|||
|
|
|||
|
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 | 13 | | -0.699714 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.699714 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014912 |
|
|||
|
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014912 |
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.016104 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016104 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9900
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199445
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014884
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.9747 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6173 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2860 % / 5.0967 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1926
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.944982 |
|
|||
|
| 5 1 | 2 2 | 8 | | -0.198434 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.050833 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.050833 |
|
|||
|
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.133118 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.133118 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9864
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194543
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046401
|
|||
|
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= 0.252884
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.204443 5.563177
|
|||
|
2 0.255516 6.952936
|
|||
|
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= 0.255516
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.204436 5.562979
|
|||
|
2 0.255502 6.952569
|
|||
|
|
|||
|
Converged root to diff. 0.000013 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -109.006795885160031
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5630 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4787 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1339 % / 0.3874 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.8141
|
|||
|
|
|||
|
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 | 13 | | 0.697760 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.697760 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015468 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015468 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9870
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199478
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014440
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9526 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4478 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0864 % / 0.4658 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.4193
|
|||
|
|
|||
|
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 | 13 | | -0.699633 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.699633 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.015955 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015955 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9897
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199447
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014863
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.204436
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.204591 5.567193
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.204591
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.204590 5.567182
|
|||
|
|
|||
|
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 -109.057707912884453
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5672 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4791 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1338 % / 0.3871 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.8199
|
|||
|
|
|||
|
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 | 13 | | 0.697753 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.697753 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015450 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015450 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9870
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199478
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014434
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 836
|
|||
|
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= 0.818349
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2931179791 7.9761459488
|
|||
|
2 0.7226499605 19.6643057242
|
|||
|
3 0.7604106566 20.6918265334
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -108.969180109191257
|
|||
|
@@ 6 2 -108.539648127825160
|
|||
|
@@ 6 3 -108.501887431741309
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9761 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.6954 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.3046 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5623
|
|||
|
|
|||
|
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 | | 0.956181 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.054358 |
|
|||
|
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.055508 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.173294 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.107237 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.067591 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192557
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054054
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.6643 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 63.3169 %
|
|||
|
|
|||
|
Double Excitation Contribution : 36.6831 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.3138
|
|||
|
|
|||
|
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 | 7 | | 0.682285 |
|
|||
|
| 6 1 | 1 1 | 1 | | 0.359531 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.473603 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.290413 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9505
|
|||
|
|
|||
|
Printed all single excitations greater than 0.159144
|
|||
|
|
|||
|
Printed all double excitations greater than 0.121133
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.6918 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 55.1120 %
|
|||
|
|
|||
|
Double Excitation Contribution : 44.8880 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.1080
|
|||
|
|
|||
|
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 | 7 | | -0.647778 |
|
|||
|
| 6 1 | 1 1 | 1 | | 0.321960 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.403042 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.174307 |
|
|||
|
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | -0.195298 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.424034 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9665
|
|||
|
|
|||
|
Printed all single excitations greater than 0.148475
|
|||
|
|
|||
|
Printed all double excitations greater than 0.133997
|
|||
|
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= 0.760411
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.293367 7.982928
|
|||
|
2 0.723812 19.695918
|
|||
|
3 0.761741 20.728030
|
|||
|
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= 0.761741
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.293362 7.982790
|
|||
|
2 0.723785 19.695193
|
|||
|
3 0.761711 20.727210
|
|||
|
|
|||
|
Converged root to diff. 0.000030 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -108.500587102713780
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9828 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.7344 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.2656 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5726
|
|||
|
|
|||
|
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 | | 0.956386 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.054156 |
|
|||
|
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.055422 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.172749 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.106871 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.067365 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192597
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053910
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.6952 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 64.5780 %
|
|||
|
|
|||
|
Double Excitation Contribution : 35.4220 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.3502
|
|||
|
|
|||
|
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 | 7 | | 0.693479 |
|
|||
|
| 6 1 | 1 1 | 1 | | 0.355401 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.465131 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.283009 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9506
|
|||
|
|
|||
|
Printed all single excitations greater than 0.160721
|
|||
|
|
|||
|
Printed all double excitations greater than 0.119033
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7272 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 54.1577 %
|
|||
|
|
|||
|
Double Excitation Contribution : 45.8423 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.0869
|
|||
|
|
|||
|
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 | 7 | | -0.636124 |
|
|||
|
| 6 1 | 1 1 | 1 | | 0.330376 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.411037 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.175723 |
|
|||
|
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | -0.192751 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.428065 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9664
|
|||
|
|
|||
|
Printed all single excitations greater than 0.147184
|
|||
|
|
|||
|
Printed all double excitations greater than 0.135414
|
|||
|
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= 0.723785
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.293520 7.987095
|
|||
|
2 0.724495 19.714523
|
|||
|
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= 0.724495
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.293518 7.987022
|
|||
|
2 0.724482 19.714158
|
|||
|
|
|||
|
Converged root to diff. 0.000013 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -108.537816085409489
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9870 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.7585 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.2415 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5790
|
|||
|
|
|||
|
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 | | 0.956511 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.054036 |
|
|||
|
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.055376 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.172417 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.106630 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.067231 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192622
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053820
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.7142 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 65.3613 %
|
|||
|
|
|||
|
Double Excitation Contribution : 34.6387 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.3737
|
|||
|
|
|||
|
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 | 7 | | 0.700435 |
|
|||
|
| 6 1 | 1 1 | 1 | | 0.352643 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.459757 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.278358 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9507
|
|||
|
|
|||
|
Printed all single excitations greater than 0.161693
|
|||
|
|
|||
|
Printed all double excitations greater than 0.117709
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.293518
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.295108 8.030305
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.295108
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.295104 8.030179
|
|||
|
|
|||
|
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -108.967194420930269
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.0302 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.9857 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.0143 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6410
|
|||
|
|
|||
|
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 | | 0.957700 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.054910 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.169249 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.104370 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.065983 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9819
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192858
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052969
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1657
|
|||
|
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= 0.777990
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2442573263 6.6465799512
|
|||
|
2 0.6841383957 18.6163527381
|
|||
|
3 0.6967727583 18.9601512340
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -109.018040762046923
|
|||
|
@@ 6 2 -108.578159692617206
|
|||
|
@@ 6 3 -108.565525329981980
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6466 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5304 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2699 % / 1.1998 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1880
|
|||
|
|
|||
|
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 | | 0.985104 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.035623 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.062968 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.032607 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.028299 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198525
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024246
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6164 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.0567 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.1549 % / 10.7884 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5935
|
|||
|
|
|||
|
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 | 7 | | 0.895228 |
|
|||
|
| 5 2 | 2 1 | 8 | | -0.218429 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.255284 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.139068 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.166784 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9805
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186608
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.071954
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9602 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 64.3841 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 6.1249 % / 29.4910 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.3445
|
|||
|
|
|||
|
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 | 7 | | 0.693651 |
|
|||
|
| 5 2 | 2 1 | 8 | | -0.176524 |
|
|||
|
| 6 1 | 1 1 | 1 | | -0.336931 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.269552 |
|
|||
|
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.158715 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | 0.240357 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.424754 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9808
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.160479
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.119358
|
|||
|
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= 0.696773
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.244631 6.656753
|
|||
|
2 0.685527 18.654150
|
|||
|
3 0.698965 19.019814
|
|||
|
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= 0.698965
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.244625 6.656582
|
|||
|
2 0.685498 18.653344
|
|||
|
3 0.698912 19.018355
|
|||
|
|
|||
|
Converged root to diff. 0.000054 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -108.563386396064217
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6566 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5379 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2684 % / 1.1937 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2094
|
|||
|
|
|||
|
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 | | 0.985132 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.024190 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.035584 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.062736 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.032491 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.028116 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198533
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024183
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6533 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.6125 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.6616 % / 8.7259 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9372
|
|||
|
|
|||
|
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 | 7 | | 0.906898 |
|
|||
|
| 5 2 | 2 1 | 8 | | -0.221672 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.230671 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.120953 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.139706 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9793
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189328
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.064459
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.0184 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 57.9591 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 7.2721 % / 34.7688 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.1742
|
|||
|
|
|||
|
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 | 7 | | 0.643056 |
|
|||
|
| 5 2 | 2 1 | 8 | | -0.164922 |
|
|||
|
| 6 1 | 1 1 | 1 | | -0.347254 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.304888 |
|
|||
|
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.158735 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | 0.262216 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.459193 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9793
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.152262
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.129678
|
|||
|
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= 0.685498
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.244670 6.657817
|
|||
|
2 0.685703 18.658941
|
|||
|
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= 0.685703
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.244670 6.657801
|
|||
|
2 0.685702 18.658892
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -108.576596418976351
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6578 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5383 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2683 % / 1.1934 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2106
|
|||
|
|
|||
|
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 | | 0.985134 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.024188 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.035585 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.062727 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.032481 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.028100 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198533
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024180
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6589 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.9716 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.5904 % / 8.4380 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9953
|
|||
|
|
|||
|
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 | 7 | | 0.908488 |
|
|||
|
| 5 2 | 2 1 | 8 | | -0.222124 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.226964 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.118105 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.135537 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189707
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063335
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.244670
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.246336 6.703135
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.246336
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.246332 6.703046
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -109.015965676578276
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7030 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5737 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2618 % / 1.1645 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3134
|
|||
|
|
|||
|
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 | | 0.985266 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.024058 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.035354 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.061568 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.031884 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.027267 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198569
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023885
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 836
|
|||
|
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= 0.818349
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2931179791 7.9761459488
|
|||
|
2 0.7226499605 19.6643057242
|
|||
|
3 0.7604106566 20.6918265334
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -108.969180109191257
|
|||
|
@@ 7 2 -108.539648127825160
|
|||
|
@@ 7 3 -108.501887431741309
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9761 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.6954 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.3046 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5623
|
|||
|
|
|||
|
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 | | 0.956181 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.054358 |
|
|||
|
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.055508 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.107237 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.173294 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.067591 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192557
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054054
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.6643 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 63.3169 %
|
|||
|
|
|||
|
Double Excitation Contribution : 36.6831 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.3138
|
|||
|
|
|||
|
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 | 8 | | 0.682285 |
|
|||
|
| 7 1 | 1 1 | 1 | | 0.359531 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.473603 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.290413 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9505
|
|||
|
|
|||
|
Printed all single excitations greater than 0.159144
|
|||
|
|
|||
|
Printed all double excitations greater than 0.121133
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.6918 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 55.1120 %
|
|||
|
|
|||
|
Double Excitation Contribution : 44.8880 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.1080
|
|||
|
|
|||
|
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 | 8 | | -0.647778 |
|
|||
|
| 7 1 | 1 1 | 1 | | 0.321960 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.174307 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.403042 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.424034 |
|
|||
|
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | -0.195298 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9665
|
|||
|
|
|||
|
Printed all single excitations greater than 0.148475
|
|||
|
|
|||
|
Printed all double excitations greater than 0.133997
|
|||
|
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= 0.760411
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.293367 7.982928
|
|||
|
2 0.723812 19.695918
|
|||
|
3 0.761741 20.728030
|
|||
|
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= 0.761741
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.293362 7.982790
|
|||
|
2 0.723785 19.695193
|
|||
|
3 0.761711 20.727210
|
|||
|
|
|||
|
Converged root to diff. 0.000030 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -108.500587102713780
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9828 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.7344 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.2656 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5726
|
|||
|
|
|||
|
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 | | 0.956386 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.054156 |
|
|||
|
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.055422 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.106871 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.172749 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.067365 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192597
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053910
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.6952 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 64.5780 %
|
|||
|
|
|||
|
Double Excitation Contribution : 35.4220 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.3502
|
|||
|
|
|||
|
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 | 8 | | 0.693479 |
|
|||
|
| 7 1 | 1 1 | 1 | | 0.355401 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.465131 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.283009 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9506
|
|||
|
|
|||
|
Printed all single excitations greater than 0.160721
|
|||
|
|
|||
|
Printed all double excitations greater than 0.119033
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.7272 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 54.1577 %
|
|||
|
|
|||
|
Double Excitation Contribution : 45.8423 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.0869
|
|||
|
|
|||
|
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 | 8 | | -0.636124 |
|
|||
|
| 7 1 | 1 1 | 1 | | 0.330376 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.175723 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.411037 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.428065 |
|
|||
|
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | -0.192751 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9664
|
|||
|
|
|||
|
Printed all single excitations greater than 0.147184
|
|||
|
|
|||
|
Printed all double excitations greater than 0.135414
|
|||
|
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= 0.723785
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.293520 7.987095
|
|||
|
2 0.724495 19.714523
|
|||
|
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= 0.724495
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.293518 7.987022
|
|||
|
2 0.724482 19.714158
|
|||
|
|
|||
|
Converged root to diff. 0.000013 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -108.537816085409489
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9870 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.7585 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.2415 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5790
|
|||
|
|
|||
|
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 | | 0.956511 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.054036 |
|
|||
|
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.055376 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.106630 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.172417 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.067231 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192622
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053820
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.7142 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 65.3613 %
|
|||
|
|
|||
|
Double Excitation Contribution : 34.6387 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.3737
|
|||
|
|
|||
|
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 | 8 | | 0.700435 |
|
|||
|
| 7 1 | 1 1 | 1 | | 0.352643 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.459757 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.278358 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9507
|
|||
|
|
|||
|
Printed all single excitations greater than 0.161693
|
|||
|
|
|||
|
Printed all double excitations greater than 0.117709
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.293518
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.295108 8.030305
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.295108
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.295104 8.030179
|
|||
|
|
|||
|
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -108.967194420930269
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.0302 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.9857 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.0143 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6410
|
|||
|
|
|||
|
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 | | 0.957700 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.054910 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.104370 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.169249 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.065983 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9819
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192858
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052969
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1657
|
|||
|
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= 0.777990
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2442573263 6.6465799512
|
|||
|
2 0.6841383957 18.6163527381
|
|||
|
3 0.6967727583 18.9601512340
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -109.018040762046923
|
|||
|
@@ 7 2 -108.578159692617206
|
|||
|
@@ 7 3 -108.565525329981980
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6466 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5304 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2699 % / 1.1998 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1880
|
|||
|
|
|||
|
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 | | 0.985104 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.032607 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.062968 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.035623 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.028299 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198525
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024246
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6164 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.0567 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.1549 % / 10.7884 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5935
|
|||
|
|
|||
|
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 | 8 | | 0.895228 |
|
|||
|
| 5 3 | 2 1 | 9 | | -0.218429 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.139068 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.255284 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.166784 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9805
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186608
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.071954
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9602 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 64.3841 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 6.1249 % / 29.4910 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.3445
|
|||
|
|
|||
|
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 | 8 | | 0.693651 |
|
|||
|
| 5 3 | 2 1 | 9 | | -0.176524 |
|
|||
|
| 7 1 | 1 1 | 1 | | -0.336931 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | -0.240357 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.269552 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.424754 |
|
|||
|
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.158715 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9808
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.160479
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.119358
|
|||
|
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= 0.696773
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.244631 6.656753
|
|||
|
2 0.685527 18.654150
|
|||
|
3 0.698965 19.019814
|
|||
|
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= 0.698965
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.244625 6.656582
|
|||
|
2 0.685498 18.653344
|
|||
|
3 0.698912 19.018355
|
|||
|
|
|||
|
Converged root to diff. 0.000054 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -108.563386396064217
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6566 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5379 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2684 % / 1.1937 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2094
|
|||
|
|
|||
|
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 | | 0.985132 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.024190 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.032491 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.062736 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.035584 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.028116 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198533
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024183
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6533 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.6125 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.6616 % / 8.7259 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9372
|
|||
|
|
|||
|
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 | 8 | | 0.906898 |
|
|||
|
| 5 3 | 2 1 | 9 | | -0.221672 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.120953 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.230671 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.139706 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9793
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189328
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.064459
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.0184 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 57.9591 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 7.2721 % / 34.7688 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.1742
|
|||
|
|
|||
|
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 | 8 | | 0.643056 |
|
|||
|
| 5 3 | 2 1 | 9 | | -0.164922 |
|
|||
|
| 7 1 | 1 1 | 1 | | -0.347254 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | -0.262216 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.304888 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.459193 |
|
|||
|
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.158735 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9793
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.152262
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.129678
|
|||
|
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= 0.685498
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.244670 6.657817
|
|||
|
2 0.685703 18.658941
|
|||
|
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= 0.685703
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.244670 6.657801
|
|||
|
2 0.685702 18.658892
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -108.576596418976351
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6578 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5383 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2683 % / 1.1934 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2106
|
|||
|
|
|||
|
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 | | 0.985134 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.024188 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.032481 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.062727 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.035585 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.028100 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198533
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024180
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.6589 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.9716 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.5904 % / 8.4380 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9953
|
|||
|
|
|||
|
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 | 8 | | 0.908488 |
|
|||
|
| 5 3 | 2 1 | 9 | | -0.222124 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.118105 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.226964 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.135537 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189707
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063335
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.244670
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.246336 6.703135
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.246336
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.246332 6.703046
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -109.015965676578276
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7030 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5737 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2618 % / 1.1645 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3134
|
|||
|
|
|||
|
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 | | 0.985266 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.024058 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.031884 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.061568 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.035354 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.027267 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198569
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023885
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 740
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.982862
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2913129842 7.9270295379
|
|||
|
2 0.3072753965 8.3613888719
|
|||
|
3 0.8692576205 23.6537030900
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -108.970985104133206
|
|||
|
@@ 8 2 -108.955022691834586
|
|||
|
@@ 8 3 -108.393040467770959
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9270 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9498 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0502 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9121
|
|||
|
|
|||
|
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 | 6 | | -0.695929 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.695929 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.008886 |
|
|||
|
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.008886 |
|
|||
|
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007174 |
|
|||
|
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007174 |
|
|||
|
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.013602 |
|
|||
|
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010172 |
|
|||
|
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.013602 |
|
|||
|
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010172 |
|
|||
|
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012580 |
|
|||
|
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.007287 |
|
|||
|
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.021463 |
|
|||
|
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.013744 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.019482 |
|
|||
|
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.019352 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014398 |
|
|||
|
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016318 |
|
|||
|
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015322 |
|
|||
|
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016318 |
|
|||
|
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012580 |
|
|||
|
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.007287 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.019482 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.019352 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.021463 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.013744 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014398 |
|
|||
|
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015322 |
|
|||
|
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.009184 |
|
|||
|
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.009184 |
|
|||
|
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.006514 |
|
|||
|
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.009179 |
|
|||
|
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.012324 |
|
|||
|
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022237 |
|
|||
|
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.007332 |
|
|||
|
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.012520 |
|
|||
|
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022237 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.009921 |
|
|||
|
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.006228 |
|
|||
|
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007581 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.012520 |
|
|||
|
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007427 |
|
|||
|
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.005775 |
|
|||
|
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.006744 |
|
|||
|
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006745 |
|
|||
|
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.006386 |
|
|||
|
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013241 |
|
|||
|
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013241 |
|
|||
|
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.006744 |
|
|||
|
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.023383 |
|
|||
|
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023383 |
|
|||
|
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006745 |
|
|||
|
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.009779 |
|
|||
|
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006386 |
|
|||
|
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.006514 |
|
|||
|
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.009179 |
|
|||
|
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.012324 |
|
|||
|
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.007332 |
|
|||
|
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.012520 |
|
|||
|
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.012520 |
|
|||
|
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022237 |
|
|||
|
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022237 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.009921 |
|
|||
|
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.006228 |
|
|||
|
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007581 |
|
|||
|
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007427 |
|
|||
|
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.005775 |
|
|||
|
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.006744 |
|
|||
|
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006745 |
|
|||
|
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006386 |
|
|||
|
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013241 |
|
|||
|
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013241 |
|
|||
|
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.006744 |
|
|||
|
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023383 |
|
|||
|
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006745 |
|
|||
|
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.006386 |
|
|||
|
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.023383 |
|
|||
|
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.009779 |
|
|||
|
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.008800 |
|
|||
|
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.009660 |
|
|||
|
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.007666 |
|
|||
|
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020923 |
|
|||
|
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.007287 |
|
|||
|
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014398 |
|
|||
|
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016148 |
|
|||
|
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.010163 |
|
|||
|
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006664 |
|
|||
|
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007659 |
|
|||
|
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012580 |
|
|||
|
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.015670 |
|
|||
|
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008217 |
|
|||
|
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019927 |
|
|||
|
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.010062 |
|
|||
|
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.005955 |
|
|||
|
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012580 |
|
|||
|
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.008800 |
|
|||
|
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.007287 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014398 |
|
|||
|
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.010062 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008217 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.015670 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.009660 |
|
|||
|
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.007666 |
|
|||
|
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016148 |
|
|||
|
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006664 |
|
|||
|
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007659 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020923 |
|
|||
|
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019927 |
|
|||
|
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.005955 |
|
|||
|
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.010163 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197939
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005727
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.3614 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2549 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7451 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0697
|
|||
|
|
|||
|
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 | 6 | | 0.690571 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.690571 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.072264 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.056379 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.072264 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.056379 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196219
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038705
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.6537 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0517 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9483 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0227
|
|||
|
|
|||
|
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 | 6 | | -0.015120 |
|
|||
|
| 6 3 | 2 1 | 7 | | 0.005393 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.015120 |
|
|||
|
| 7 2 | 2 1 | 4 | | -0.005393 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.684044 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.684044 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9677
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004549
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199948
|
|||
|
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= 0.869258
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.292903 7.970307
|
|||
|
2 0.308984 8.407883
|
|||
|
3 0.874109 23.785717
|
|||
|
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= 0.874109
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.292842 7.968650
|
|||
|
2 0.308918 8.406096
|
|||
|
3 0.873910 23.780298
|
|||
|
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= 0.873910
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.292845 7.968718
|
|||
|
2 0.308921 8.406170
|
|||
|
3 0.873918 23.780520
|
|||
|
|
|||
|
Converged root to diff. -0.000008 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -108.388380039715642
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.9687 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9419 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0581 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8985
|
|||
|
|
|||
|
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 | 6 | | -0.695863 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.695863 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.008913 |
|
|||
|
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.008913 |
|
|||
|
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007180 |
|
|||
|
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007180 |
|
|||
|
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.013621 |
|
|||
|
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010190 |
|
|||
|
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.013621 |
|
|||
|
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010190 |
|
|||
|
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012572 |
|
|||
|
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.007282 |
|
|||
|
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.021712 |
|
|||
|
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.013943 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.019682 |
|
|||
|
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.019519 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014389 |
|
|||
|
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016318 |
|
|||
|
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015312 |
|
|||
|
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016318 |
|
|||
|
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012572 |
|
|||
|
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.007282 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.019682 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.019519 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.021712 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.013943 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014389 |
|
|||
|
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015312 |
|
|||
|
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.009205 |
|
|||
|
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.009205 |
|
|||
|
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.006515 |
|
|||
|
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.009178 |
|
|||
|
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.012325 |
|
|||
|
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022228 |
|
|||
|
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.007356 |
|
|||
|
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.012521 |
|
|||
|
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022228 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.009903 |
|
|||
|
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.006209 |
|
|||
|
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007582 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.012521 |
|
|||
|
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007429 |
|
|||
|
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.005803 |
|
|||
|
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.006757 |
|
|||
|
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006747 |
|
|||
|
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.006378 |
|
|||
|
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013248 |
|
|||
|
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013248 |
|
|||
|
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.006757 |
|
|||
|
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.023376 |
|
|||
|
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023376 |
|
|||
|
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006747 |
|
|||
|
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.009783 |
|
|||
|
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006378 |
|
|||
|
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.006515 |
|
|||
|
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.009178 |
|
|||
|
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.012325 |
|
|||
|
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.007356 |
|
|||
|
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.012521 |
|
|||
|
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.012521 |
|
|||
|
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022228 |
|
|||
|
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022228 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.009903 |
|
|||
|
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.006209 |
|
|||
|
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007582 |
|
|||
|
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007429 |
|
|||
|
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.005803 |
|
|||
|
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.006757 |
|
|||
|
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006747 |
|
|||
|
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006378 |
|
|||
|
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013248 |
|
|||
|
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013248 |
|
|||
|
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.006757 |
|
|||
|
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023376 |
|
|||
|
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006747 |
|
|||
|
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.006378 |
|
|||
|
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.023376 |
|
|||
|
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.009783 |
|
|||
|
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.008739 |
|
|||
|
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.009526 |
|
|||
|
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.007597 |
|
|||
|
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020901 |
|
|||
|
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.007282 |
|
|||
|
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014389 |
|
|||
|
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016129 |
|
|||
|
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.010153 |
|
|||
|
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006668 |
|
|||
|
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007653 |
|
|||
|
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012572 |
|
|||
|
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.015851 |
|
|||
|
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.005767 |
|
|||
|
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008214 |
|
|||
|
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019895 |
|
|||
|
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.010276 |
|
|||
|
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.005944 |
|
|||
|
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012572 |
|
|||
|
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.008739 |
|
|||
|
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.007282 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014389 |
|
|||
|
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.005767 |
|
|||
|
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.010276 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008214 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.015851 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.009526 |
|
|||
|
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.007597 |
|
|||
|
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016129 |
|
|||
|
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006668 |
|
|||
|
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007653 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020901 |
|
|||
|
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019895 |
|
|||
|
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.005944 |
|
|||
|
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.010153 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9932
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197931
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005738
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.4062 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2785 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7215 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0863
|
|||
|
|
|||
|
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 | 6 | | 0.690616 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.690616 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.071248 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.056109 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.071248 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.056109 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9851
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196243
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038583
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.7805 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0511 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9489 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0226
|
|||
|
|
|||
|
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 | 6 | | -0.015024 |
|
|||
|
| 6 3 | 2 1 | 7 | | 0.005363 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.015024 |
|
|||
|
| 7 2 | 2 1 | 4 | | -0.005363 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.684091 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.684091 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9677
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004520
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199949
|
|||
|
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= 0.308921
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.298378 8.119267
|
|||
|
2 0.314900 8.568856
|
|||
|
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= 0.314900
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.298335 8.118102
|
|||
|
2 0.314853 8.567587
|
|||
|
|
|||
|
Converged root to diff. 0.000047 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -108.947445039997987
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.1181 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9183 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0817 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8583
|
|||
|
|
|||
|
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 | 6 | | -0.695641 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.695641 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.009021 |
|
|||
|
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.009021 |
|
|||
|
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007214 |
|
|||
|
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007214 |
|
|||
|
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.013694 |
|
|||
|
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010273 |
|
|||
|
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.013694 |
|
|||
|
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010273 |
|
|||
|
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012538 |
|
|||
|
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.007260 |
|
|||
|
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.022494 |
|
|||
|
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.014542 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.020300 |
|
|||
|
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.020015 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014346 |
|
|||
|
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016314 |
|
|||
|
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015274 |
|
|||
|
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016314 |
|
|||
|
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012538 |
|
|||
|
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.007260 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.020300 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.020015 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.022494 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.014542 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014346 |
|
|||
|
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015274 |
|
|||
|
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.009287 |
|
|||
|
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.009287 |
|
|||
|
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.006515 |
|
|||
|
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.009171 |
|
|||
|
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.012324 |
|
|||
|
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022192 |
|
|||
|
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.007437 |
|
|||
|
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.012518 |
|
|||
|
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022192 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.009804 |
|
|||
|
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.006117 |
|
|||
|
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007587 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.012518 |
|
|||
|
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007434 |
|
|||
|
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.005906 |
|
|||
|
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.006792 |
|
|||
|
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006755 |
|
|||
|
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.006353 |
|
|||
|
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013263 |
|
|||
|
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013263 |
|
|||
|
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.006792 |
|
|||
|
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.023340 |
|
|||
|
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023340 |
|
|||
|
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006755 |
|
|||
|
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.009787 |
|
|||
|
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006353 |
|
|||
|
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.006515 |
|
|||
|
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.009171 |
|
|||
|
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.012324 |
|
|||
|
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.007437 |
|
|||
|
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.012518 |
|
|||
|
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.012518 |
|
|||
|
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022192 |
|
|||
|
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022192 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.009804 |
|
|||
|
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.006117 |
|
|||
|
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007587 |
|
|||
|
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007434 |
|
|||
|
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.005906 |
|
|||
|
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.006792 |
|
|||
|
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006755 |
|
|||
|
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006353 |
|
|||
|
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013263 |
|
|||
|
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013263 |
|
|||
|
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.006792 |
|
|||
|
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023340 |
|
|||
|
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006755 |
|
|||
|
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.006353 |
|
|||
|
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.023340 |
|
|||
|
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.009787 |
|
|||
|
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.008510 |
|
|||
|
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.009009 |
|
|||
|
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.007344 |
|
|||
|
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020802 |
|
|||
|
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.007260 |
|
|||
|
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014346 |
|
|||
|
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016051 |
|
|||
|
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.010117 |
|
|||
|
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006684 |
|
|||
|
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007629 |
|
|||
|
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012538 |
|
|||
|
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.016404 |
|
|||
|
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.006839 |
|
|||
|
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008206 |
|
|||
|
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019761 |
|
|||
|
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.010931 |
|
|||
|
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.005915 |
|
|||
|
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012538 |
|
|||
|
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.008510 |
|
|||
|
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.007260 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014346 |
|
|||
|
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.006839 |
|
|||
|
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.010931 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008206 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.016404 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.009009 |
|
|||
|
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.007344 |
|
|||
|
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016051 |
|
|||
|
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006684 |
|
|||
|
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007629 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020802 |
|
|||
|
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019761 |
|
|||
|
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.005915 |
|
|||
|
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.010117 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9930
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197907
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005771
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5676 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3618 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6382 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1465
|
|||
|
|
|||
|
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 | 6 | | 0.690780 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.690780 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.067800 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.055099 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.067800 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.055099 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196328
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038148
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.298335
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.298453 8.121318
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.298453
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.298452 8.121295
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -108.963845980121192
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.1213 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9183 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0817 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8583
|
|||
|
|
|||
|
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 | 6 | | -0.695641 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.695641 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.009021 |
|
|||
|
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.009021 |
|
|||
|
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007214 |
|
|||
|
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007214 |
|
|||
|
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.013694 |
|
|||
|
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010273 |
|
|||
|
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.013694 |
|
|||
|
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010273 |
|
|||
|
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012538 |
|
|||
|
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.007260 |
|
|||
|
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.022494 |
|
|||
|
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.014542 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.020300 |
|
|||
|
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.020015 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014346 |
|
|||
|
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016314 |
|
|||
|
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015274 |
|
|||
|
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016314 |
|
|||
|
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012538 |
|
|||
|
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.007260 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.020300 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.020015 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.022494 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.014542 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014346 |
|
|||
|
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015274 |
|
|||
|
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.009287 |
|
|||
|
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.009287 |
|
|||
|
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.006515 |
|
|||
|
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.009171 |
|
|||
|
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.012324 |
|
|||
|
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022192 |
|
|||
|
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.007437 |
|
|||
|
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.012518 |
|
|||
|
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022192 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.009804 |
|
|||
|
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.006117 |
|
|||
|
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007587 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.012518 |
|
|||
|
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007434 |
|
|||
|
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.005906 |
|
|||
|
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.006792 |
|
|||
|
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006755 |
|
|||
|
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.006353 |
|
|||
|
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013263 |
|
|||
|
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013263 |
|
|||
|
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.006792 |
|
|||
|
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.023340 |
|
|||
|
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023340 |
|
|||
|
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006755 |
|
|||
|
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.009787 |
|
|||
|
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006353 |
|
|||
|
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.006515 |
|
|||
|
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.009171 |
|
|||
|
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.012324 |
|
|||
|
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.007437 |
|
|||
|
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.012518 |
|
|||
|
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.012518 |
|
|||
|
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022192 |
|
|||
|
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022192 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.009804 |
|
|||
|
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.006117 |
|
|||
|
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007587 |
|
|||
|
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007434 |
|
|||
|
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.005906 |
|
|||
|
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.006792 |
|
|||
|
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006755 |
|
|||
|
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006353 |
|
|||
|
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013263 |
|
|||
|
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013263 |
|
|||
|
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.006792 |
|
|||
|
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023340 |
|
|||
|
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006755 |
|
|||
|
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.006353 |
|
|||
|
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.023340 |
|
|||
|
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.009787 |
|
|||
|
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.008510 |
|
|||
|
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.009009 |
|
|||
|
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.007344 |
|
|||
|
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020802 |
|
|||
|
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.007260 |
|
|||
|
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014346 |
|
|||
|
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016051 |
|
|||
|
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.010117 |
|
|||
|
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006684 |
|
|||
|
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007629 |
|
|||
|
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012538 |
|
|||
|
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.016404 |
|
|||
|
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.006839 |
|
|||
|
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008206 |
|
|||
|
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019761 |
|
|||
|
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.010931 |
|
|||
|
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.005915 |
|
|||
|
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012538 |
|
|||
|
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.008510 |
|
|||
|
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.007260 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014346 |
|
|||
|
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.006839 |
|
|||
|
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.010931 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008206 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.016404 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.009009 |
|
|||
|
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.007344 |
|
|||
|
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016051 |
|
|||
|
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006684 |
|
|||
|
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007629 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020802 |
|
|||
|
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019761 |
|
|||
|
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.005915 |
|
|||
|
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.010117 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9930
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197907
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005771
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1471
|
|||
|
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= 0.800543
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2517124981 6.8494454975
|
|||
|
2 0.2813677819 7.6564068189
|
|||
|
3 0.7139702248 19.4281181011
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -109.010585590167992
|
|||
|
@@ 8 2 -108.980930306366162
|
|||
|
@@ 8 3 -108.548327863527874
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8494 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4458 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0877 % / 0.4665 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3953
|
|||
|
|
|||
|
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 | 6 | | 0.699748 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.699748 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016160 |
|
|||
|
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016160 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9899
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199445
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014889
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6564 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9279 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1108 % / 0.9613 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6059
|
|||
|
|
|||
|
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 | 6 | | 0.699168 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.699168 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.036485 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.028517 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.036485 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.028517 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198925
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020709
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.4281 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.0942 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3897 % / 98.5161 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1052
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 1 | 9 | | 0.049934 |
|
|||
|
| 8 1 | 1 2 | 2 | | -0.091257 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.692048 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.692048 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.020921
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198903
|
|||
|
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= 0.713970
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.252458 6.869740
|
|||
|
2 0.282327 7.682497
|
|||
|
3 0.716475 19.496267
|
|||
|
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= 0.716475
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.252438 6.869201
|
|||
|
2 0.282303 7.681859
|
|||
|
3 0.716405 19.494382
|
|||
|
|
|||
|
Converged root to diff. 0.000069 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -108.545892693245037
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8692 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4460 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0875 % / 0.4665 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3980
|
|||
|
|
|||
|
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 | 6 | | 0.699727 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.699727 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016127 |
|
|||
|
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016127 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9898
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199445
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014886
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6819 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9345 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1106 % / 0.9549 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6360
|
|||
|
|
|||
|
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 | 6 | | 0.699168 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.699168 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.036122 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.028406 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.036122 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.028406 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198932
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020645
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.4944 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.1013 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3877 % / 98.5109 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1055
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 1 | 9 | | 0.050176 |
|
|||
|
| 8 1 | 1 2 | 2 | | -0.091526 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.692021 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.692021 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.020989
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198896
|
|||
|
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= 0.282303
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.255356 6.948592
|
|||
|
2 0.286055 7.783941
|
|||
|
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= 0.286055
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.255336 6.948055
|
|||
|
2 0.286031 7.783305
|
|||
|
|
|||
|
Converged root to diff. 0.000023 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -108.976266889896664
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9481 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4476 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0865 % / 0.4659 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.4178
|
|||
|
|
|||
|
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 | 6 | | 0.699637 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.699637 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015964 |
|
|||
|
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015964 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9897
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199447
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014864
|
|||
|
|
|||
|
|
|||
|
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 : 98.9608 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1093 % / 0.9299 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7585
|
|||
|
|
|||
|
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 | 6 | | 0.699171 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.699171 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.034712 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.027984 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.034712 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.027984 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198958
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020388
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.255336
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.255502 6.952564
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.255502
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.255501 6.952541
|
|||
|
|
|||
|
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 -109.006796903050031
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9525 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4477 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0864 % / 0.4658 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.4192
|
|||
|
|
|||
|
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 | 6 | | 0.699633 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.699633 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015956 |
|
|||
|
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015956 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9897
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199447
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014863
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.9043906664
|
|||
|
Total MP2 energy: -109.2542608362
|
|||
|
Total CC2 energy: -109.2633850419
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.8907414 | 24.23831 | 195495.146 | 92.03 |
|
|||
|
| ^1Ag | 2 | 1.0279486 | 27.97191 | 225608.645 | 93.74 |
|
|||
|
| ^1Ag | 3 | 1.0296902 | 28.01930 | 225990.884 | 91.16 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.8411706 | 22.88942 | 184615.604 | 97.89 |
|
|||
|
| ^3Ag | 2 | 0.9575454 | 26.05614 | 210156.932 | 98.34 |
|
|||
|
| ^3Ag | 3 | 1.0056517 | 27.36517 | 220715.034 | 98.06 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.5077888 | 13.81764 | 111446.757 | 90.66 |
|
|||
|
| ^1B3u | 2 | 1.0126129 | 27.55460 | 222242.843 | 92.33 |
|
|||
|
| ^1B3u | 3 | 1.0616298 | 28.88842 | 233000.818 | 97.71 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.4092339 | 11.13582 | 89816.466 | 98.10 |
|
|||
|
| ^3B3u | 2 | 0.9881344 | 26.88851 | 216870.435 | 97.72 |
|
|||
|
| ^3B3u | 3 | 1.0195634 | 27.74373 | 223768.304 | 98.97 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.5077891 | 13.81764 | 111446.819 | 90.66 |
|
|||
|
| ^1B2u | 2 | 1.0126121 | 27.55458 | 222242.676 | 92.33 |
|
|||
|
| ^1B2u | 3 | 1.0616302 | 28.88843 | 233000.888 | 97.71 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.4092366 | 11.13589 | 89817.047 | 98.10 |
|
|||
|
| ^3B2u | 2 | 0.9881342 | 26.88850 | 216870.393 | 97.72 |
|
|||
|
| ^3B2u | 3 | 1.0195627 | 27.74371 | 223768.147 | 98.97 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 1.0473224 | 28.49909 | 229860.701 | 89.58 |
|
|||
|
| ^1B1g | 2 | 1.0521432 | 28.63027 | 230918.732 | 90.66 |
|
|||
|
| ^1B1g | 3 | 1.3546888 | 36.86296 | 297319.825 | 7.73 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 1.0320378 | 28.08318 | 226506.103 | 97.76 |
|
|||
|
| ^3B1g | 2 | 1.0518390 | 28.62199 | 230851.967 | 97.19 |
|
|||
|
| ^3B1g | 3 | 1.3540944 | 36.84678 | 297189.375 | 19.92 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.3432635 | 9.34067 | 75337.620 | 97.99 |
|
|||
|
| ^1B1u | 2 | 0.5361456 | 14.58926 | 117670.353 | 97.68 |
|
|||
|
| ^1B1u | 3 | 0.7628550 | 20.75834 | 167427.328 | 94.99 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.2325986 | 6.32933 | 51049.494 | 99.57 |
|
|||
|
| ^3B1u | 2 | 0.2782408 | 7.57132 | 61066.799 | 99.54 |
|
|||
|
| ^3B1u | 3 | 0.6791318 | 18.48012 | 149052.190 | 98.57 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.3013256 | 8.19949 | 66133.330 | 95.22 |
|
|||
|
| ^1B2g | 2 | 0.7776538 | 21.16104 | 170675.289 | 97.58 |
|
|||
|
| ^1B2g | 3 | 0.9738640 | 26.50019 | 213738.442 | 87.55 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.2550903 | 6.94136 | 55985.856 | 98.78 |
|
|||
|
| ^3B2g | 2 | 0.7252003 | 19.73370 | 159163.058 | 99.42 |
|
|||
|
| ^3B2g | 3 | 0.9436155 | 25.67708 | 207099.664 | 98.21 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.3013256 | 8.19949 | 66133.330 | 95.22 |
|
|||
|
| ^1B3g | 2 | 0.7776538 | 21.16104 | 170675.289 | 97.58 |
|
|||
|
| ^1B3g | 3 | 0.9738640 | 26.50019 | 213738.442 | 87.55 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.2550903 | 6.94136 | 55985.856 | 98.78 |
|
|||
|
| ^3B3g | 2 | 0.7252003 | 19.73370 | 159163.058 | 99.42 |
|
|||
|
| ^3B3g | 3 | 0.9436155 | 25.67708 | 207099.664 | 98.21 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.3198257 | 8.70290 | 70193.633 | 98.42 |
|
|||
|
| ^1Au | 2 | 0.3432631 | 9.34066 | 75337.532 | 97.99 |
|
|||
|
| ^1Au | 3 | 1.1917699 | 32.42971 | 261563.249 | 93.48 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.2782406 | 7.57131 | 61066.762 | 99.54 |
|
|||
|
| ^3Au | 2 | 0.3159572 | 8.59763 | 69344.595 | 99.38 |
|
|||
|
| ^3Au | 3 | 1.1801362 | 32.11314 | 259009.956 | 98.41 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -108.3726436091
|
|||
|
2 ^1Ag -108.2354364110
|
|||
|
3 ^1Ag -108.2336948008
|
|||
|
1 ^3Ag -108.4222144486
|
|||
|
2 ^3Ag -108.3058395938
|
|||
|
3 ^3Ag -108.2577333417
|
|||
|
1 ^1B3u -108.7555962494
|
|||
|
2 ^1B3u -108.2507721330
|
|||
|
3 ^1B3u -108.2017551925
|
|||
|
1 ^3B3u -108.8541511076
|
|||
|
2 ^3B3u -108.2752506257
|
|||
|
3 ^3B3u -108.2438216195
|
|||
|
1 ^1B2u -108.7555959649
|
|||
|
2 ^1B2u -108.2507728936
|
|||
|
3 ^1B2u -108.2017548741
|
|||
|
1 ^3B2u -108.8541484587
|
|||
|
2 ^3B2u -108.2752508177
|
|||
|
3 ^3B2u -108.2438223377
|
|||
|
1 ^1B1g -108.2160626152
|
|||
|
2 ^1B1g -108.2112418724
|
|||
|
3 ^1B1g -107.9086962315
|
|||
|
1 ^3B1g -108.2313472901
|
|||
|
2 ^3B1g -108.2115460777
|
|||
|
3 ^3B1g -107.9092906024
|
|||
|
1 ^1B1u -108.9201215835
|
|||
|
2 ^1B1u -108.7272394595
|
|||
|
3 ^1B1u -108.5005299969
|
|||
|
1 ^3B1u -109.0307864315
|
|||
|
2 ^3B1u -108.9851442295
|
|||
|
3 ^3B1u -108.5842532860
|
|||
|
1 ^1B2g -108.9620594171
|
|||
|
2 ^1B2g -108.4857311965
|
|||
|
3 ^1B2g -108.2895210356
|
|||
|
1 ^3B2g -109.0082947099
|
|||
|
2 ^3B2g -108.5381847813
|
|||
|
3 ^3B2g -108.3197695320
|
|||
|
1 ^1B3g -108.9620594171
|
|||
|
2 ^1B3g -108.4857311965
|
|||
|
3 ^1B3g -108.2895210356
|
|||
|
1 ^3B3g -109.0082947099
|
|||
|
2 ^3B3g -108.5381847813
|
|||
|
3 ^3B3g -108.3197695320
|
|||
|
1 ^1Au -108.9435593145
|
|||
|
2 ^1Au -108.9201219847
|
|||
|
3 ^1Au -108.0716151778
|
|||
|
1 ^3Au -108.9851443993
|
|||
|
2 ^3Au -108.9474278155
|
|||
|
3 ^3Au -108.0832488388
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.9043906664
|
|||
|
Total RSTAR energy: -109.2633850419
|
|||
|
Total CCSD energy: -109.2447842010
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.5779544 | 15.72694 | 126846.329 | 0.68 |
|
|||
|
| ^1Ag | 2 | 0.6469644 | 17.60480 | 141992.266 | 0.00 |
|
|||
|
| ^1Ag | 3 | 0.7089425 | 19.29131 | 155594.897 | 0.50 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.7785181 | 21.18456 | 170864.980 | 15.76 |
|
|||
|
| ^3Ag | 2 | 0.8344701 | 22.70709 | 183145.008 | 96.22 |
|
|||
|
| ^3Ag | 3 | 0.9577705 | 26.06226 | 210206.322 | 98.06 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.4800000 | 13.06147 | 105347.829 | 75.81 |
|
|||
|
| ^1B3u | 2 | 0.6912361 | 18.80949 | 151708.783 | 16.14 |
|
|||
|
| ^1B3u | 3 | 0.7467177 | 20.31922 | 163885.595 | 2.50 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.4008106 | 10.90661 | 87967.756 | 97.32 |
|
|||
|
| ^3B3u | 2 | 0.6040680 | 16.43753 | 132577.598 | 1.82 |
|
|||
|
| ^3B3u | 3 | 0.6698040 | 18.22630 | 147004.995 | 5.73 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.4800000 | 13.06147 | 105347.829 | 75.81 |
|
|||
|
| ^1B2u | 2 | 0.6912361 | 18.80949 | 151708.784 | 16.14 |
|
|||
|
| ^1B2u | 3 | 0.7467178 | 20.31922 | 163885.605 | 2.50 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.4008106 | 10.90661 | 87967.756 | 97.32 |
|
|||
|
| ^3B2u | 2 | 0.6040680 | 16.43753 | 132577.598 | 1.82 |
|
|||
|
| ^3B2u | 3 | 0.6698040 | 18.22630 | 147004.995 | 5.73 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.6469641 | 17.60479 | 141992.214 | 0.00 |
|
|||
|
| ^1B1g | 2 | 0.7089429 | 19.29132 | 155594.989 | 0.26 |
|
|||
|
| ^1B1g | 3 | 0.7278976 | 19.80710 | 159755.060 | 0.14 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.5777556 | 15.72153 | 126802.686 | 0.21 |
|
|||
|
| ^3B1g | 2 | 0.6367590 | 17.32709 | 139752.441 | 0.77 |
|
|||
|
| ^3B1g | 3 | 0.6821891 | 18.56331 | 149723.197 | 0.05 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.3234420 | 8.80131 | 70987.322 | 96.54 |
|
|||
|
| ^1B1u | 2 | 0.5373950 | 14.62326 | 117944.559 | 96.97 |
|
|||
|
| ^1B1u | 3 | 0.7699775 | 20.95215 | 168990.535 | 93.34 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.2042812 | 5.55878 | 44834.550 | 99.51 |
|
|||
|
| ^3B1u | 2 | 0.2587819 | 7.04181 | 56796.055 | 99.46 |
|
|||
|
| ^3B1u | 3 | 0.6699098 | 18.22917 | 147028.211 | 97.47 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.2980807 | 8.11119 | 65421.149 | 94.14 |
|
|||
|
| ^1B2g | 2 | 0.7490028 | 20.38140 | 164387.115 | 89.89 |
|
|||
|
| ^1B2g | 3 | 0.8183486 | 22.26840 | 179606.750 | 44.79 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.2486293 | 6.76555 | 54567.830 | 98.76 |
|
|||
|
| ^3B2g | 2 | 0.7013350 | 19.08430 | 153925.250 | 98.43 |
|
|||
|
| ^3B2g | 3 | 0.7779899 | 21.17018 | 170749.035 | 28.14 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.2980807 | 8.11119 | 65421.149 | 94.14 |
|
|||
|
| ^1B3g | 2 | 0.7490028 | 20.38140 | 164387.115 | 89.89 |
|
|||
|
| ^1B3g | 3 | 0.8183486 | 22.26840 | 179606.750 | 44.79 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.2486293 | 6.76555 | 54567.830 | 98.76 |
|
|||
|
| ^3B3g | 2 | 0.7013350 | 19.08430 | 153925.250 | 98.43 |
|
|||
|
| ^3B3g | 3 | 0.7779899 | 21.17018 | 170749.035 | 28.14 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.3052705 | 8.30683 | 66999.136 | 97.83 |
|
|||
|
| ^1Au | 2 | 0.3234416 | 8.80129 | 70987.228 | 96.54 |
|
|||
|
| ^1Au | 3 | 0.9828615 | 26.74502 | 215713.168 | 0.04 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.2587786 | 7.04172 | 56795.340 | 99.46 |
|
|||
|
| ^3Au | 2 | 0.2936172 | 7.98973 | 64441.518 | 99.06 |
|
|||
|
| ^3Au | 3 | 0.8005430 | 21.78388 | 175698.879 | 1.42 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -108.6668297970
|
|||
|
2 ^1Ag -108.5978198285
|
|||
|
3 ^1Ag -108.5358416804
|
|||
|
1 ^3Ag -108.4662660625
|
|||
|
2 ^3Ag -108.4103141386
|
|||
|
3 ^3Ag -108.2870137174
|
|||
|
1 ^1B3u -108.7647841695
|
|||
|
2 ^1B3u -108.5535481188
|
|||
|
3 ^1B3u -108.4980664808
|
|||
|
1 ^3B3u -108.8439736083
|
|||
|
2 ^3B3u -108.6407162118
|
|||
|
3 ^3B3u -108.5749801532
|
|||
|
1 ^1B2u -108.7647841691
|
|||
|
2 ^1B2u -108.5535481162
|
|||
|
3 ^1B2u -108.4980664351
|
|||
|
1 ^3B2u -108.8439736098
|
|||
|
2 ^3B2u -108.6407162121
|
|||
|
3 ^3B2u -108.5749801534
|
|||
|
1 ^1B1g -108.5978200657
|
|||
|
2 ^1B1g -108.5358412598
|
|||
|
3 ^1B1g -108.5168865819
|
|||
|
1 ^3B1g -108.6670286496
|
|||
|
2 ^3B1g -108.6080252194
|
|||
|
3 ^3B1g -108.5625951134
|
|||
|
1 ^1B1u -108.9213421596
|
|||
|
2 ^1B1u -108.7073892457
|
|||
|
3 ^1B1u -108.4748066606
|
|||
|
1 ^3B1u -109.0405029582
|
|||
|
2 ^3B1u -108.9860023288
|
|||
|
3 ^3B1u -108.5748743731
|
|||
|
1 ^1B2g -108.9467035110
|
|||
|
2 ^1B2g -108.4957813879
|
|||
|
3 ^1B2g -108.4264356288
|
|||
|
1 ^3B2g -108.9961548701
|
|||
|
2 ^3B2g -108.5434491512
|
|||
|
3 ^3B2g -108.4667943460
|
|||
|
1 ^1B3g -108.9467035110
|
|||
|
2 ^1B3g -108.4957813879
|
|||
|
3 ^1B3g -108.4264356288
|
|||
|
1 ^3B3g -108.9961548701
|
|||
|
2 ^3B3g -108.5434491512
|
|||
|
3 ^3B3g -108.4667943460
|
|||
|
1 ^1Au -108.9395136726
|
|||
|
2 ^1Au -108.9213425879
|
|||
|
3 ^1Au -108.2619226816
|
|||
|
1 ^3Au -108.9860055867
|
|||
|
2 ^3Au -108.9511670371
|
|||
|
3 ^3Au -108.4442411993
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.9043906664
|
|||
|
Total RSTAR energy: -109.2447842010
|
|||
|
Total CC3 energy: -109.2622980883
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.5136868 | 13.97813 | 112741.212 | 0.48 |
|
|||
|
| ^1Ag | 2 | 0.5889767 | 16.02687 | 129265.448 | 0.00 |
|
|||
|
| ^1Ag | 3 | 0.6154262 | 16.74660 | 135070.437 | 0.29 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.6963778 | 18.94940 | 152837.263 | 4.84 |
|
|||
|
| ^3Ag | 2 | 0.8261550 | 22.48082 | 181320.057 | 93.12 |
|
|||
|
| ^3Ag | 3 | 0.9475780 | 25.78491 | 207969.330 | 92.32 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.4608602 | 12.54064 | 101147.119 | 59.94 |
|
|||
|
| ^1B3u | 2 | 0.6079590 | 16.54341 | 133431.572 | 0.05 |
|
|||
|
| ^1B3u | 3 | 0.6127198 | 16.67295 | 134476.453 | 30.54 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.3977563 | 10.82350 | 87297.426 | 95.76 |
|
|||
|
| ^3B3u | 2 | 0.5215686 | 14.19260 | 114471.066 | 1.81 |
|
|||
|
| ^3B3u | 3 | 0.5748525 | 15.64253 | 126165.547 | 13.26 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.4608602 | 12.54064 | 101147.119 | 59.94 |
|
|||
|
| ^1B2u | 2 | 0.6079590 | 16.54341 | 133431.572 | 0.05 |
|
|||
|
| ^1B2u | 3 | 0.6127198 | 16.67295 | 134476.449 | 30.54 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.3977563 | 10.82350 | 87297.426 | 95.76 |
|
|||
|
| ^3B2u | 2 | 0.5215686 | 14.19260 | 114471.066 | 1.81 |
|
|||
|
| ^3B2u | 3 | 0.5748525 | 15.64253 | 126165.547 | 13.26 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.5889773 | 16.02689 | 129265.571 | 0.00 |
|
|||
|
| ^1B1g | 2 | 0.6154247 | 16.74656 | 135070.118 | 0.15 |
|
|||
|
| ^1B1g | 3 | 0.6580614 | 17.90676 | 144427.778 | 0.03 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.5166753 | 14.05945 | 113397.129 | 0.17 |
|
|||
|
| ^3B1g | 2 | 0.5667308 | 15.42153 | 124383.033 | 0.42 |
|
|||
|
| ^3B1g | 3 | 0.5921741 | 16.11388 | 129967.183 | 0.18 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.3148524 | 8.56757 | 69102.120 | 96.36 |
|
|||
|
| ^1B1u | 2 | 0.4959136 | 13.49449 | 108840.446 | 96.89 |
|
|||
|
| ^1B1u | 3 | 0.7571958 | 20.60435 | 166185.269 | 90.82 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.2045902 | 5.56718 | 44902.353 | 99.48 |
|
|||
|
| ^3B1u | 2 | 0.2555022 | 6.95257 | 56076.251 | 99.45 |
|
|||
|
| ^3B1u | 3 | 0.6605589 | 17.97472 | 144975.914 | 94.62 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.2951037 | 8.03018 | 64767.768 | 92.99 |
|
|||
|
| ^1B2g | 2 | 0.7244820 | 19.71416 | 159005.419 | 65.36 |
|
|||
|
| ^1B2g | 3 | 0.7617110 | 20.72721 | 167176.236 | 54.16 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.2463324 | 6.70305 | 54063.715 | 98.57 |
|
|||
|
| ^3B2g | 2 | 0.6857017 | 18.65889 | 150494.120 | 89.97 |
|
|||
|
| ^3B2g | 3 | 0.6989117 | 19.01835 | 153393.385 | 57.96 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.2951037 | 8.03018 | 64767.768 | 92.99 |
|
|||
|
| ^1B3g | 2 | 0.7244820 | 19.71416 | 159005.419 | 65.36 |
|
|||
|
| ^1B3g | 3 | 0.7617110 | 20.72721 | 167176.236 | 54.16 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.2463324 | 6.70305 | 54063.715 | 98.57 |
|
|||
|
| ^3B3g | 2 | 0.6857017 | 18.65889 | 150494.120 | 89.97 |
|
|||
|
| ^3B3g | 3 | 0.6989117 | 19.01835 | 153393.385 | 57.96 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.2984521 | 8.12129 | 65502.666 | 97.92 |
|
|||
|
| ^1Au | 2 | 0.3148530 | 8.56759 | 69102.256 | 96.36 |
|
|||
|
| ^1Au | 3 | 0.8739180 | 23.78052 | 191802.840 | 0.05 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.2555012 | 6.95254 | 56076.028 | 99.45 |
|
|||
|
| ^3Au | 2 | 0.2860312 | 7.78330 | 62776.591 | 98.96 |
|
|||
|
| ^3Au | 3 | 0.7164054 | 19.49438 | 157232.809 | 1.10 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -108.7486113236
|
|||
|
2 ^1Ag -108.6733213646
|
|||
|
3 ^1Ag -108.6468718892
|
|||
|
1 ^3Ag -108.5659202732
|
|||
|
2 ^3Ag -108.4361431123
|
|||
|
3 ^3Ag -108.3147200887
|
|||
|
1 ^1B3u -108.8014378989
|
|||
|
2 ^1B3u -108.6543391061
|
|||
|
3 ^1B3u -108.6495782776
|
|||
|
1 ^3B3u -108.8645417461
|
|||
|
2 ^3B3u -108.7407295287
|
|||
|
3 ^3B3u -108.6874455513
|
|||
|
1 ^1B2u -108.8014378989
|
|||
|
2 ^1B2u -108.6543391062
|
|||
|
3 ^1B2u -108.6495782979
|
|||
|
1 ^3B2u -108.8645417461
|
|||
|
2 ^3B2u -108.7407295287
|
|||
|
3 ^3B2u -108.6874455513
|
|||
|
1 ^1B1g -108.6733208051
|
|||
|
2 ^1B1g -108.6468733409
|
|||
|
3 ^1B1g -108.6042367071
|
|||
|
1 ^3B1g -108.7456227489
|
|||
|
2 ^3B1g -108.6955672861
|
|||
|
3 ^3B1g -108.6701240238
|
|||
|
1 ^1B1u -108.9474456593
|
|||
|
2 ^1B1u -108.7663845210
|
|||
|
3 ^1B1u -108.5051022796
|
|||
|
1 ^3B1u -109.0577079129
|
|||
|
2 ^3B1u -109.0067958852
|
|||
|
3 ^3B1u -108.6017392167
|
|||
|
1 ^1B2g -108.9671944209
|
|||
|
2 ^1B2g -108.5378160854
|
|||
|
3 ^1B2g -108.5005871027
|
|||
|
1 ^3B2g -109.0159656766
|
|||
|
2 ^3B2g -108.5765964190
|
|||
|
3 ^3B2g -108.5633863961
|
|||
|
1 ^1B3g -108.9671944209
|
|||
|
2 ^1B3g -108.5378160854
|
|||
|
3 ^1B3g -108.5005871027
|
|||
|
1 ^3B3g -109.0159656766
|
|||
|
2 ^3B3g -108.5765964190
|
|||
|
3 ^3B3g -108.5633863961
|
|||
|
1 ^1Au -108.9638459801
|
|||
|
2 ^1Au -108.9474450400
|
|||
|
3 ^1Au -108.3883800397
|
|||
|
1 ^3Au -109.0067969031
|
|||
|
2 ^3Au -108.9762668899
|
|||
|
3 ^3Au -108.5458926932
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 1389.607 283.249
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 09:14:27 2019
|
|||
|
Host name : nazare090.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 23 minutes 10 seconds
|
|||
|
Total wall time used in DALTON: 4 minutes 43 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 09:14:27 2019
|
|||
|
Host name : nazare090.cluster
|