18303 lines
849 KiB
Plaintext
18303 lines
849 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 09:06:12 2019
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Host name : nazare020.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 1.700
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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 0.85000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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* 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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* Direct product table
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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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||
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||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
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Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
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Atoms and basis sets
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--------------------
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Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
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label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
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N 2 7.0000 27 15 [9s4p1d|3s2p1d]
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||
----------------------------------------------------------------------
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total: 2 14.0000 54 30
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||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
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Threshold for neglecting AO integrals: 1.00D-12
|
||
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|
||
Cartesian Coordinates (a.u.)
|
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----------------------------
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||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.8500000000
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||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8500000000
|
||
|
||
|
||
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: 0.899601 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 0.899601
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 5.666221 0.000000 1.000000 0.000000
|
||
IC 5.666221 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 89191.55 MHz ( 2.975110 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 28.823529411765 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: 0.05 seconds
|
||
Total wall time used in HERMIT: 0.04 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
|
||
-15.760481 -1.421138 -0.420211
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.690547
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.690547
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.721228 -0.794022 -0.160519
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.326853
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.326853
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:06:12 2019
|
||
Host name : nazare020.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 -108.266981106 3.44D+00 -1.08D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.997488
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.763657981 6.13D-01 -4.97D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.976003
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.781207939 1.16D-01 -1.75D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.983751
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.782229071 1.91D-02 -1.02D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.983452
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.782259307 1.64D-03 -3.02D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.983553
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.782259564 1.87D-04 -2.57D-07 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.983552
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.782259568 2.42D-05 -3.37D-09 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.983553
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.782259568 1.21D-06 -6.32D-11 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.983553
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.782259568 1.86D-07 -1.42D-13 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.782259567569 1.86D-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 -15.63324403 -1.61519268 -0.63961482 0.75123165 0.88769895
|
||
1.70431760 2.89411873 3.85118914
|
||
|
||
2 B3u -0.71120382 0.80114305 2.13131788
|
||
|
||
3 B2u -0.71120382 0.80114305 2.13131788
|
||
|
||
4 B1g 1.70431760
|
||
|
||
5 B1u -15.61874290 -0.70461252 0.62644881 1.38116847 1.92343600
|
||
2.45363709 4.17805120 4.53713310
|
||
|
||
6 B2g 0.29268852 1.11383980 3.24049421
|
||
|
||
7 B3g 0.29268852 1.11383980 3.24049421
|
||
|
||
8 Au 2.45363709
|
||
|
||
E(LUMO) : 0.29268852 au (symmetry 6)
|
||
- E(HOMO) : -0.63961482 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.93230334 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.023 0.005
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.782259567569
|
||
@ Nuclear repulsion: 28.823529411765
|
||
@ Electronic energy: -137.605788979333
|
||
|
||
@ Final gradient norm: 0.000000186034
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:06:12 2019
|
||
Host name : nazare020.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 0.7062 -0.0420 0.0024 -0.1977 -0.3356 -0.0000 -0.4300
|
||
2 N :s 0.0048 0.6380 0.2044 -0.7348 -1.4535 -0.0000 -0.8985
|
||
3 N :s -0.0002 -0.2214 0.2472 0.5538 1.9690 0.0000 1.1466
|
||
4 N :pz -0.0040 -0.3900 0.6684 0.5059 -0.5295 0.0000 0.3055
|
||
5 N :pz 0.0022 0.1567 -0.1165 -1.3538 0.4791 -0.0000 -0.8904
|
||
6 N :dxx -0.0014 -0.0087 0.0060 -0.0256 -0.1074 -0.3092 -0.4310
|
||
7 N :dyy -0.0014 -0.0087 0.0060 -0.0256 -0.1074 0.3092 -0.4310
|
||
8 N :dzz -0.0001 0.0233 -0.0209 -0.0421 -0.1627 -0.0000 0.3736
|
||
|
||
Orbital 8
|
||
1 N :s 0.5801
|
||
2 N :s 3.2175
|
||
3 N :s -1.1412
|
||
4 N :pz -0.0799
|
||
5 N :pz 0.2201
|
||
6 N :dxx -0.4013
|
||
7 N :dyy -0.4013
|
||
8 N :dzz -0.8341
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.6585 -0.8435 0.5508
|
||
2 N :px -0.0992 1.0045 -0.3648
|
||
3 N :dxz -0.0518 0.0960 0.6200
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.6585 -0.8435 0.5508
|
||
2 N :py -0.0992 1.0045 -0.3648
|
||
3 N :dyz -0.0518 0.0960 0.6200
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.6185
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7095 -0.0055 0.0144 -0.5087 -0.4457 -0.0000 0.7387
|
||
2 N :s 0.0089 0.5891 -0.3197 -1.7291 -2.0446 -0.0000 3.2855
|
||
3 N :s -0.0037 0.0676 -6.9281 8.5831 9.7380 0.0000 2.5074
|
||
4 N :pz -0.0054 0.3655 -0.0787 -0.7981 0.3811 -0.0000 -2.2248
|
||
5 N :pz 0.0025 -0.0225 3.6231 -2.1743 -3.5336 -0.0000 -0.6663
|
||
6 N :dxx -0.0010 0.0038 0.0165 -0.0459 -0.2145 -0.4247 -0.4963
|
||
7 N :dyy -0.0010 0.0038 0.0165 -0.0459 -0.2145 0.4247 -0.4963
|
||
8 N :dzz 0.0003 -0.0061 -0.0438 -0.1949 0.2351 0.0000 0.4312
|
||
|
||
Orbital 8
|
||
1 N :s -0.6337
|
||
2 N :s -0.7588
|
||
3 N :s 6.1744
|
||
4 N :pz 1.4672
|
||
5 N :pz -2.3141
|
||
6 N :dxx -0.5540
|
||
7 N :dyy -0.5540
|
||
8 N :dzz -0.8578
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.5774 -1.0844 -0.9822
|
||
2 N :px 0.6496 1.8056 -0.1489
|
||
3 N :dxz 0.0078 -0.1748 1.3500
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.5774 -1.0844 -0.9822
|
||
2 N :py 0.6496 1.8056 -0.1489
|
||
3 N :dyz 0.0078 -0.1748 1.3500
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.8495
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:06:12 2019
|
||
Host name : nazare020.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| 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 -15.6332
|
||
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.6187
|
||
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 : -109.0420680191505483
|
||
Iter. 1: Coupled cluster CC2 energy : -109.0420431110772341
|
||
Iter. 2: Coupled cluster CC2 energy : -109.0437146081838904
|
||
Iter. 3: Coupled cluster CC2 energy : -109.0438499223041617
|
||
Iter. 4: Coupled cluster CC2 energy : -109.0438403096696476
|
||
Iter. 5: Coupled cluster CC2 energy : -109.0438403432125654
|
||
Iter. 6: Coupled cluster CC2 energy : -109.0438404082192534
|
||
Iter. 7: Coupled cluster CC2 energy : -109.0438404040047544
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.043840404005
|
||
Final 2-norm of the CC vector function: 1.68453825D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.7822595676
|
||
|
||
Total MP2 energy: -109.0420680192
|
||
|
||
Total CC2 energy: -109.0438404040
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9450670385 25.7165822891
|
||
2 0.9854715850 26.8160459265
|
||
3 1.0922627593 29.7219816007
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.098773365493784
|
||
@@ 1 2 -108.058368819039501
|
||
@@ 1 3 -107.951577644734897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7166 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5215 %
|
||
|
||
Double Excitation Contribution : 3.4785 %
|
||
|
||
||T1||/||T2|| : 5.2676
|
||
|
||
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 | | -0.315683 |
|
||
| 5 5 | 1 1 | 15 | | 0.889967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.039887 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.075120 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.075122 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.043184 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9521
|
||
|
||
Printed all single excitations greater than 0.196491
|
||
|
||
Printed all double excitations greater than 0.037301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8160 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4977 %
|
||
|
||
Double Excitation Contribution : 4.5023 %
|
||
|
||
||T1||/||T2|| : 4.6055
|
||
|
||
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 | | 0.900144 |
|
||
| 5 5 | 1 1 | 15 | | 0.342148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.046501 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.066157 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.066159 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.088085 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.088085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.195446
|
||
|
||
Printed all double excitations greater than 0.042437
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0626 %
|
||
|
||
Double Excitation Contribution : 1.9374 %
|
||
|
||
||T1||/||T2|| : 7.1144
|
||
|
||
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 | | 0.700153 |
|
||
| 3 3 | 1 1 | 13 | | -0.700243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 2 1 1 1 | 14 13 | 524 | -0.050561 |
|
||
| 7 7 3 3 | 2 1 1 1 | 17 16 | 572 | 0.050568 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
Printed all single excitations greater than 0.198053
|
||
|
||
Printed all double excitations greater than 0.027838
|
||
|
||
--------------------------
|
||
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. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8583197106 23.3560674203
|
||
2 0.9597685668 26.1166312227
|
||
3 1.0125496600 27.5528778290
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.185520693399226
|
||
@@ 1 2 -108.084071837247123
|
||
@@ 1 3 -108.031290744037676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3561 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4473 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1526 % / 0.4001 %
|
||
|
||
||T1||/||T2|| : 13.4134
|
||
|
||
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 | | -0.479958 |
|
||
| 1 1 | 2 2 | 7 | | 0.279511 |
|
||
| 5 5 | 1 1 | 15 | | 0.816624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.022706 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.022707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.199447
|
||
|
||
|
||
Printed all double excitations greater than 0.014869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1166 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7278 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4127 % / 0.8595 %
|
||
|
||
||T1||/||T2|| : 8.8093
|
||
|
||
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 | | 0.832285 |
|
||
| 1 1 | 2 2 | 7 | | 0.342274 |
|
||
| 5 5 | 1 1 | 15 | | 0.325880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.030557 |
|
||
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.030557 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.025419 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.025418 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.038939 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.038939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
|
||
Printed all single excitations greater than 0.198724
|
||
|
||
|
||
Printed all double excitations greater than 0.022558
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5529 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3711 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6048 % / 1.0241 %
|
||
|
||
||T1||/||T2|| : 7.7713
|
||
|
||
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 | | 0.251703 |
|
||
| 1 1 | 2 2 | 7 | | -0.636124 |
|
||
| 2 2 | 1 1 | 11 | | -0.404667 |
|
||
| 3 3 | 1 1 | 13 | | -0.404664 |
|
||
| 5 5 | 1 1 | 15 | | 0.424763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.032313 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.036796 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.032313 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.036797 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | 0.033722 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | 0.033722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
|
||
Printed all single excitations greater than 0.198364
|
||
|
||
|
||
Printed all double excitations greater than 0.025525
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5972303500 16.2514645147
|
||
2 0.9831423763 26.7526649358
|
||
3 1.0971720972 29.8555714808
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.446610054041741
|
||
@@ 2 2 -108.060698027660692
|
||
@@ 2 3 -107.946668306824009
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6266 %
|
||
|
||
Double Excitation Contribution : 4.3734 %
|
||
|
||
||T1||/||T2|| : 4.6761
|
||
|
||
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 | | 0.968752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.116694 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.091591 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.195578
|
||
|
||
Printed all double excitations greater than 0.041825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7527 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5478 %
|
||
|
||
Double Excitation Contribution : 3.4522 %
|
||
|
||
||T1||/||T2|| : 5.2884
|
||
|
||
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 | | 0.978104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.043758 |
|
||
| 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | -0.045656 |
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.038028 |
|
||
| 5 1 2 5 | 1 3 1 1 | 7 21 | 658 | -0.038251 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.075011 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.075951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.196518
|
||
|
||
Printed all double excitations greater than 0.037160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9651 %
|
||
|
||
Double Excitation Contribution : 2.0349 %
|
||
|
||
||T1||/||T2|| : 6.9386
|
||
|
||
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 | | 0.980109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | -0.040683 |
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | -0.036409 |
|
||
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | 0.036797 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.055030 |
|
||
| 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | 0.036150 |
|
||
| 6 5 1 1 | 1 5 2 2 | 4 11 | 505 | 0.034316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.197955
|
||
|
||
Printed all double excitations greater than 0.028530
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4891678203 13.3109335008
|
||
2 0.9565049848 26.0278246398
|
||
3 1.0628061417 28.9204262633
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.554672583726102
|
||
@@ 2 2 -108.087335419218803
|
||
@@ 2 3 -107.981034262274960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0633 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2424 % / 0.6943 %
|
||
|
||
||T1||/||T2|| : 10.2838
|
||
|
||
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 | | 0.983527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.029611 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.029692 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.041446 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.020773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.199061
|
||
|
||
|
||
Printed all double excitations greater than 0.019357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9887 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3022 % / 0.7091 %
|
||
|
||
||T1||/||T2|| : 9.8937
|
||
|
||
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 | | 0.979181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 2 1 | 3 17 | (+) 211 | -0.028647 |
|
||
| 8 1 5 3 | 1 4 1 1 | 7 9 | (+) 323 | -0.025021 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.035885 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.036129 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.198986
|
||
|
||
|
||
Printed all double excitations greater than 0.020112
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4848 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1198 % / 0.3954 %
|
||
|
||
||T1||/||T2|| : 13.8959
|
||
|
||
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 | | 0.971041 |
|
||
| 1 2 | 2 1 | 6 | | 0.206722 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | 0.019789 |
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | 0.017317 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | 0.017420 |
|
||
| 6 5 1 1 | 1 5 2 2 | 4 11 | (-) 505 | -0.014389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.199484
|
||
|
||
|
||
Printed all double excitations greater than 0.014356
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5972303500 16.2514645147
|
||
2 0.9831423763 26.7526649358
|
||
3 1.0971720972 29.8555714808
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.446610054041727
|
||
@@ 3 2 -108.060698027660692
|
||
@@ 3 3 -107.946668306824009
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6266 %
|
||
|
||
Double Excitation Contribution : 4.3734 %
|
||
|
||
||T1||/||T2|| : 4.6761
|
||
|
||
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 | | 0.968752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.091591 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.116694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.195578
|
||
|
||
Printed all double excitations greater than 0.041825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7527 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5478 %
|
||
|
||
Double Excitation Contribution : 3.4522 %
|
||
|
||
||T1||/||T2|| : 5.2884
|
||
|
||
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 | | 0.978104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.043758 |
|
||
| 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | -0.045656 |
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.038028 |
|
||
| 8 1 2 5 | 1 3 1 1 | 7 21 | 658 | -0.038251 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.075951 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.075011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.196518
|
||
|
||
Printed all double excitations greater than 0.037160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9651 %
|
||
|
||
Double Excitation Contribution : 2.0349 %
|
||
|
||
||T1||/||T2|| : 6.9386
|
||
|
||
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 | | 0.980109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | 0.036797 |
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | -0.040683 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.055030 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | -0.036409 |
|
||
| 5 5 3 1 | 2 6 1 2 | 9 12 | 525 | 0.034316 |
|
||
| 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | 0.036150 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.197955
|
||
|
||
Printed all double excitations greater than 0.028530
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4891678203 13.3109335008
|
||
2 0.9565049848 26.0278246398
|
||
3 1.0628061417 28.9204262633
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.554672583726102
|
||
@@ 3 2 -108.087335419218803
|
||
@@ 3 3 -107.981034262274960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0633 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2424 % / 0.6943 %
|
||
|
||
||T1||/||T2|| : 10.2838
|
||
|
||
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 | | 0.983527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.041446 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.029611 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.020773 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.029692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.199061
|
||
|
||
|
||
Printed all double excitations greater than 0.019357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9887 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3022 % / 0.7091 %
|
||
|
||
||T1||/||T2|| : 9.8937
|
||
|
||
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 | | 0.979181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 1 3 1 1 | 5 17 | (+) 213 | -0.028647 |
|
||
| 4 1 1 2 | 1 2 2 1 | 2 6 | (+) 297 | -0.025021 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.036129 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.035885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.198986
|
||
|
||
|
||
Printed all double excitations greater than 0.020112
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4848 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1198 % / 0.3954 %
|
||
|
||
||T1||/||T2|| : 13.8959
|
||
|
||
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 | | 0.971041 |
|
||
| 1 3 | 2 1 | 7 | | 0.206722 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | 0.019789 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | 0.017420 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | 0.017317 |
|
||
| 5 5 3 1 | 2 6 1 2 | 9 12 | (-) 525 | -0.014389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.199484
|
||
|
||
|
||
Printed all double excitations greater than 0.014356
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no.365
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0922626243 29.7219779289
|
||
2 1.0952566777 29.8034502664
|
||
3 1.7833386551 48.5271133213
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.951577779673087
|
||
@@ 4 2 -107.948583726267259
|
||
@@ 4 3 -107.260501748871761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8477 %
|
||
|
||
Double Excitation Contribution : 2.1523 %
|
||
|
||
||T1||/||T2|| : 6.7426
|
||
|
||
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 | | 0.699431 |
|
||
| 3 2 | 1 1 | 3 | | 0.699431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | -0.031610 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.038313 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | -0.031610 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.038313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
Printed all single excitations greater than 0.197836
|
||
|
||
Printed all double excitations greater than 0.029341
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8035 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0134 %
|
||
|
||
Double Excitation Contribution : 1.9866 %
|
||
|
||
||T1||/||T2|| : 7.0241
|
||
|
||
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 | | 0.700037 |
|
||
| 3 2 | 1 1 | 3 | | -0.700037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | 0.031641 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.034132 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | -0.031641 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.034132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
Printed all single excitations greater than 0.198003
|
||
|
||
Printed all double excitations greater than 0.028189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 48.5271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 71.7985 %
|
||
|
||
Double Excitation Contribution : 28.2015 %
|
||
|
||
||T1||/||T2|| : 1.5956
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.846173 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.507865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.169468
|
||
|
||
Printed all double excitations greater than 0.106210
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
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 1.0679765507 29.0611202477
|
||
2 1.0960511012 29.8250676282
|
||
3 1.7898344366 48.7038725272
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.975863853327937
|
||
@@ 4 2 -107.947789302814613
|
||
@@ 4 3 -107.254005967378873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.0611 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4539 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1107 % / 0.4353 %
|
||
|
||
||T1||/||T2|| : 13.4956
|
||
|
||
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 | | 0.705131 |
|
||
| 3 2 | 1 1 | 3 | | 0.705131 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.016902 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.016902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9975
|
||
|
||
|
||
Printed all single excitations greater than 0.199453
|
||
|
||
|
||
Printed all double excitations greater than 0.014779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3788 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1141 % / 0.5070 %
|
||
|
||
||T1||/||T2|| : 12.6487
|
||
|
||
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 | | 0.704898 |
|
||
| 3 2 | 1 1 | 3 | | -0.704898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.019314 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.019314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9973
|
||
|
||
|
||
Printed all single excitations greater than 0.199378
|
||
|
||
|
||
Printed all double excitations greater than 0.015763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 48.7039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9854 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2783 % / 0.7363 %
|
||
|
||
||T1||/||T2|| : 9.8771
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.990827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 63 | 0.025589 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 140 | 0.025589 |
|
||
| 7 5 2 1 | 1 5 1 1 | 3 5 | (-) 573 | -0.020640 |
|
||
| 4 5 5 1 | 1 4 1 1 | 9 4 | (-) 570 | -0.020640 |
|
||
| 8 1 1 5 | 1 5 2 1 | 2 23 | (-) 734 | 0.035016 |
|
||
| 6 1 3 5 | 3 4 1 1 | 8 22 | (-) 731 | 0.035016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.198983
|
||
|
||
|
||
Printed all double excitations greater than 0.020146
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5830962311 15.8668555747
|
||
2 0.7744585147 21.0740881971
|
||
3 0.8699599686 23.6728149530
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.460744172946704
|
||
@@ 5 2 -108.269381889345965
|
||
@@ 5 3 -108.173880435399965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2431 %
|
||
|
||
Double Excitation Contribution : 1.7569 %
|
||
|
||
||T1||/||T2|| : 7.4779
|
||
|
||
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 | | 0.694805 |
|
||
| 7 3 | 1 1 | 16 | | -0.694805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.028422 |
|
||
| 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | -0.028203 |
|
||
| 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | 0.028203 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.028422 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.036495 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.036495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.198235
|
||
|
||
Printed all double excitations greater than 0.026510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0741 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8346 %
|
||
|
||
Double Excitation Contribution : 2.1654 %
|
||
|
||
||T1||/||T2|| : 6.7217
|
||
|
||
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 | | 0.671058 |
|
||
| 7 3 | 1 1 | 16 | | 0.671058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.039343 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.039343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9506
|
||
|
||
Printed all single excitations greater than 0.197823
|
||
|
||
Printed all double excitations greater than 0.029431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1514 %
|
||
|
||
Double Excitation Contribution : 3.8486 %
|
||
|
||
||T1||/||T2|| : 4.9984
|
||
|
||
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 | | 0.959722 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.044625 |
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.047804 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.050171 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.080562 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.080562 |
|
||
| 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.039754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.196114
|
||
|
||
Printed all double excitations greater than 0.039236
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4849167877 13.1952570199
|
||
2 0.5285713659 14.3831585194
|
||
3 0.8136860535 22.1415238292
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.558923616305904
|
||
@@ 5 2 -108.515269038122881
|
||
@@ 5 3 -108.230154350465284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6188 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1184 % / 0.2627 %
|
||
|
||
||T1||/||T2|| : 16.1667
|
||
|
||
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 | | 0.691314 |
|
||
| 7 3 | 1 1 | 16 | | 0.691314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.002707 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.002707 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003300 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.003960 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003300 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.002706 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.002706 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003960 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004319 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.003742 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.002971 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003138 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003856 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003455 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.003798 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004391 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.006557 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003722 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.006090 |
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | 0.002555 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011567 |
|
||
| 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | -0.003340 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009676 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003591 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.002491 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003402 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.005947 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003677 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004319 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003856 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.003722 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.006090 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009676 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009038 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.003742 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011567 |
|
||
| 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | -0.003340 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.002971 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003138 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003455 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003798 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004391 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.006557 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.009434 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.002491 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004082 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003402 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.002555 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003591 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | -0.002708 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004459 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.003986 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004459 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.005947 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003677 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.003986 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004286 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003941 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.002968 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004057 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.002743 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.005582 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.005582 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009065 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.002693 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009065 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.004832 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.002783 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003272 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003009 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.004609 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003284 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003461 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002685 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.003450 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003036 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004787 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.008079 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003569 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.004966 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.005754 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003075 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.008079 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002685 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003296 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007694 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003831 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004286 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003941 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.002968 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004057 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009065 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.002743 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005582 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009065 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.002693 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004832 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.002783 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003272 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003009 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.005582 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004609 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003461 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.008079 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.002685 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.004966 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.005754 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003075 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003450 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003569 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003036 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004787 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.008079 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003284 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.002685 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007694 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003296 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003831 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003856 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003856 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004082 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009038 |
|
||
| 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | 0.002708 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.009434 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.199618
|
||
|
||
|
||
Printed all double excitations greater than 0.002469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5993 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1019 % / 0.2989 %
|
||
|
||
||T1||/||T2|| : 15.7655
|
||
|
||
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 | | -0.695068 |
|
||
| 7 3 | 1 1 | 16 | | 0.695068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.002578 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.002578 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003176 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004091 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003176 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.004091 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004388 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.010774 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.004473 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.003465 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004118 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003625 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003885 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004675 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.006461 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.004165 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.006340 |
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.002877 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.011810 |
|
||
| 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | 0.003323 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.003218 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003671 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.011072 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.004658 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005505 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.004072 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004388 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004118 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.004165 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.006340 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.008953 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.003218 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.004872 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.010774 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011810 |
|
||
| 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | -0.003323 |
|
||
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003126 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.004473 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003465 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003625 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003885 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004675 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.006461 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003051 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.011072 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003748 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.004658 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.002877 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003671 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003126 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004398 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.003744 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004398 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.005505 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004072 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003744 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004368 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004016 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003069 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004108 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.002886 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.005465 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.009129 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.002770 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.005196 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.005017 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.002906 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003407 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.003063 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.004678 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | 0.003256 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003474 |
|
||
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | -0.003032 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003769 |
|
||
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.004191 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.003209 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.005062 |
|
||
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003621 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.007779 |
|
||
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.003790 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003375 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.004875 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.006664 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003567 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.002638 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002733 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003305 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003767 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.003768 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004368 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004016 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003069 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004108 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.005196 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.002886 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005465 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009129 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.002770 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005017 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.002906 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003407 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003063 |
|
||
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.003790 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004678 |
|
||
| 7 1 1 3 | 1 3 2 1 | 4 8 | (+) 764 | -0.002785 |
|
||
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | 0.003032 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003474 |
|
||
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.004191 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.007779 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.002733 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003767 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.004875 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.006664 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003567 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.002638 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003769 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003375 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003209 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005062 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003256 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003621 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003305 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003768 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004398 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.004909 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.002875 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.002846 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003684 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.004475 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004398 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.004909 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.002875 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.002846 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.008953 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003748 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.004872 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003684 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.004475 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.199599
|
||
|
||
|
||
Printed all double excitations greater than 0.002532
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1085 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2734 % / 0.6182 %
|
||
|
||
||T1||/||T2|| : 10.5436
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | -0.232619 |
|
||
| 5 1 | 1 2 | 7 | | 0.945575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.032833 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.032833 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.020481 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.020481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.199106
|
||
|
||
|
||
Printed all double excitations greater than 0.018884
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4824369945 13.1277784143
|
||
2 1.0087600369 27.4497569410
|
||
3 1.0467704075 28.4840717387
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.561403409508586
|
||
@@ 6 2 -108.035080367059280
|
||
@@ 6 3 -107.997069996481940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5046 %
|
||
|
||
Double Excitation Contribution : 3.4954 %
|
||
|
||
||T1||/||T2|| : 5.2544
|
||
|
||
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 | | 0.972239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.044703 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.100688 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.078554 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.038799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.196474
|
||
|
||
Printed all double excitations greater than 0.037392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0420 %
|
||
|
||
Double Excitation Contribution : 2.9580 %
|
||
|
||
||T1||/||T2|| : 5.7277
|
||
|
||
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 | | 0.982165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 1 4 1 1 | 1 8 | 162 | -0.038351 |
|
||
| 1 1 5 2 | 5 3 1 1 | 23 7 | 161 | 0.038128 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.051589 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.051276 |
|
||
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | -0.047334 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.063019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.197020
|
||
|
||
Printed all double excitations greater than 0.034398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2274 %
|
||
|
||
Double Excitation Contribution : 3.7726 %
|
||
|
||
||T1||/||T2|| : 5.0505
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.975087 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 1 4 2 1 | 7 8 | 168 | -0.043685 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.081638 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.081192 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.044243 |
|
||
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.049682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.196191
|
||
|
||
Printed all double excitations greater than 0.038846
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4215603442 11.4712404929
|
||
2 0.9860067777 26.8306092611
|
||
3 1.0323190227 28.0908295542
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.622280059834310
|
||
@@ 6 2 -108.057833626323827
|
||
@@ 6 3 -108.011521381294742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1577 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2413 % / 0.6010 %
|
||
|
||
||T1||/||T2|| : 10.8502
|
||
|
||
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 | | 0.983774 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.026587 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.037783 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.018806 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.026508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.199156
|
||
|
||
|
||
Printed all double excitations greater than 0.018355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1625 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2328 % / 0.6048 %
|
||
|
||
||T1||/||T2|| : 10.8810
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.276165 |
|
||
| 5 2 | 1 1 | 7 | | 0.943758 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.024250 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | 0.024632 |
|
||
| 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | 0.022198 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | 0.020589 |
|
||
| 8 3 2 2 | 1 2 1 1 | 7 4 | (+) 651 | 0.021742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.199161
|
||
|
||
|
||
Printed all double excitations greater than 0.018304
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0908 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9230 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2953 % / 0.7817 %
|
||
|
||
||T1||/||T2|| : 9.5840
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.935471 |
|
||
| 5 2 | 1 1 | 7 | | -0.293274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | (+) 198 | 0.025920 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.036906 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (+) 159 | 0.028005 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.035834 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198920
|
||
|
||
|
||
Printed all double excitations greater than 0.020755
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4824369945 13.1277784143
|
||
2 1.0087600369 27.4497569410
|
||
3 1.0467704075 28.4840717387
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.561403409508571
|
||
@@ 7 2 -108.035080367059280
|
||
@@ 7 3 -107.997069996481940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5046 %
|
||
|
||
Double Excitation Contribution : 3.4954 %
|
||
|
||
||T1||/||T2|| : 5.2544
|
||
|
||
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 | | 0.972239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.044703 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.078554 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.100688 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.038799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.196474
|
||
|
||
Printed all double excitations greater than 0.037392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0420 %
|
||
|
||
Double Excitation Contribution : 2.9580 %
|
||
|
||
||T1||/||T2|| : 5.7277
|
||
|
||
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 | | 0.982165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 3 | 2 4 1 1 | 17 9 | 201 | 0.038128 |
|
||
| 7 1 3 3 | 3 4 1 1 | 18 9 | 202 | -0.038351 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.051589 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | -0.047334 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.051276 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.063019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.197020
|
||
|
||
Printed all double excitations greater than 0.034398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2274 %
|
||
|
||
Double Excitation Contribution : 3.7726 %
|
||
|
||
||T1||/||T2|| : 5.0505
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.975087 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.081192 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.081638 |
|
||
| 1 1 5 3 | 5 4 1 1 | 23 9 | 207 | -0.043685 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.044243 |
|
||
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.049682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.196191
|
||
|
||
Printed all double excitations greater than 0.038846
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4215603442 11.4712404929
|
||
2 0.9860067777 26.8306092611
|
||
3 1.0323190227 28.0908295542
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.622280059834310
|
||
@@ 7 2 -108.057833626323813
|
||
@@ 7 3 -108.011521381294742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1577 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2413 % / 0.6010 %
|
||
|
||
||T1||/||T2|| : 10.8502
|
||
|
||
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 | | 0.983774 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.026508 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.037783 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.026587 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.018806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.199156
|
||
|
||
|
||
Printed all double excitations greater than 0.018355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1625 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2328 % / 0.6048 %
|
||
|
||
||T1||/||T2|| : 10.8810
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.276165 |
|
||
| 5 3 | 1 1 | 8 | | 0.943758 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.024250 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | (+) 555 | -0.021742 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | 0.022198 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | 0.024632 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | 0.020589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.199161
|
||
|
||
|
||
Printed all double excitations greater than 0.018304
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0908 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9230 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2953 % / 0.7817 %
|
||
|
||
||T1||/||T2|| : 9.5840
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.935471 |
|
||
| 5 3 | 1 1 | 8 | | -0.293274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (+) 198 | 0.028005 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.035834 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | (+) 159 | 0.025920 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.036906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198920
|
||
|
||
|
||
Printed all double excitations greater than 0.020755
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5678606249 15.4522736409
|
||
2 0.5830961199 15.8668525492
|
||
3 1.3637840557 37.1104519185
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.475979779138697
|
||
@@ 8 2 -108.460744284133597
|
||
@@ 8 3 -107.680056348323973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4523 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5966 %
|
||
|
||
Double Excitation Contribution : 1.4034 %
|
||
|
||
||T1||/||T2|| : 8.3818
|
||
|
||
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 | | 0.694381 |
|
||
| 7 2 | 1 1 | 3 | | -0.694379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.005042 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.005043 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.004864 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.004863 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.006250 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.008180 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.006249 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.008180 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.009879 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.005759 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.008600 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.013696 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.004792 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.018252 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.009017 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.010136 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | -0.008247 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.009040 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.009349 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.009349 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.010135 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | 0.008246 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.009879 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.005757 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.004791 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.018256 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.008600 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.013693 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.009018 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.009041 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.007448 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008803 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.007447 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008802 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.008892 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.008208 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.006363 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.008486 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.018988 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.004835 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.011788 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.018988 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.010481 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.006038 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.006301 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.011789 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | 0.006153 |
|
||
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.008236 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.005430 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.007520 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.007520 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | 0.006154 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.008236 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.016547 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.016547 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.005430 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.007784 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.008892 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.008207 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.006363 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.008486 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.004835 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.011789 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.011788 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.018988 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.018988 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.010482 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.006038 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.006301 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | 0.006154 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.008237 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.005430 |
|
||
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.008237 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.007520 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.007520 |
|
||
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | -0.006154 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.016546 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.005430 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.016546 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.007784 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.013202 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.009388 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.016288 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.005758 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | 0.004896 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.007061 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.009018 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.008007 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.013140 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.011324 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.008198 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.009879 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.017204 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.011247 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.013396 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.015193 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.006688 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.009879 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.013201 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.005758 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | -0.004895 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.009018 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.013396 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.006687 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.017205 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.011246 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.009386 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.007060 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.008009 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.013140 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.008197 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.016290 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.015195 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.011325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
Printed all single excitations greater than 0.198592
|
||
|
||
Printed all double excitations greater than 0.004739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2431 %
|
||
|
||
Double Excitation Contribution : 1.7569 %
|
||
|
||
||T1||/||T2|| : 7.4778
|
||
|
||
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 | | 0.694805 |
|
||
| 7 2 | 1 1 | 3 | | 0.694804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.036504 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.036506 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
Printed all single excitations greater than 0.198235
|
||
|
||
Printed all double excitations greater than 0.026510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.1105 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7350 %
|
||
|
||
Double Excitation Contribution : 4.2650 %
|
||
|
||
||T1||/||T2|| : 4.7378
|
||
|
||
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 | | 0.685961 |
|
||
| 7 2 | 2 1 | 4 | | 0.686831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.047700 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.057555 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.057612 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.047646 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.045572 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.052929 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.052877 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.045517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.195688
|
||
|
||
Printed all double excitations greater than 0.041304
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5285729681 14.3832021185
|
||
2 0.5655192104 15.3885605125
|
||
3 1.3429950337 36.5447538541
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.515267435885278
|
||
@@ 8 2 -108.478321193598831
|
||
@@ 8 3 -107.700845370303654
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5994 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1019 % / 0.2988 %
|
||
|
||
||T1||/||T2|| : 15.7669
|
||
|
||
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 | | 0.695060 |
|
||
| 7 2 | 1 1 | 3 | | 0.695077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.002578 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.002578 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003175 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.004091 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003175 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.004091 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004121 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.004038 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006346 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.004552 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.007749 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.003354 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003815 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.004840 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.004515 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003748 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004515 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.003353 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003815 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004121 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.008951 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.004554 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004872 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.007749 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.004037 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006346 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.003049 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.004842 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.003745 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004398 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.003743 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004398 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004368 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004017 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003067 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004108 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.009129 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.002885 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.005196 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.002770 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005010 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.002905 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003407 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.003062 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.005463 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.004679 |
|
||
| 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.003256 |
|
||
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003475 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.002734 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003769 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.003790 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | 0.003033 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.003768 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.004191 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003208 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.005062 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003685 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003375 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.004872 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.006662 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | 0.003567 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | 0.002639 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.007778 |
|
||
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003306 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.003768 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003619 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004368 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004017 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003068 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004108 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.002885 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.005463 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.005196 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.002770 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.009129 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005016 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.002905 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003407 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.003062 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.004679 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | (+) 467 | 0.002787 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | -0.003033 |
|
||
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003474 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.004191 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003620 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.003789 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.004876 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.006666 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | 0.003566 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | 0.002638 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.003768 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003375 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003208 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.005062 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.007778 |
|
||
| 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.003257 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.002734 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003768 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003685 |
|
||
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003306 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.003768 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.004163 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.006337 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.004469 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.007995 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004386 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.002874 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.002845 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.003464 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.004476 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003624 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003883 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004673 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006459 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.005503 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.004072 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004397 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.004910 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.008698 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.004155 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.006326 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.005950 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003295 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004387 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004397 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.004910 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.004166 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.006340 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.002873 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.002845 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.004476 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.008950 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.006326 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004872 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003295 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.008698 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.004156 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.004475 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.003464 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003624 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003883 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004674 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006459 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004072 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.003050 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.007996 |
|
||
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003748 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.005951 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.005503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.199599
|
||
|
||
|
||
Printed all double excitations greater than 0.002532
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4527 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1271 % / 0.4202 %
|
||
|
||
||T1||/||T2|| : 13.4802
|
||
|
||
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 | | 0.697297 |
|
||
| 7 2 | 1 1 | 3 | | -0.697262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.017954 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.017953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.199452
|
||
|
||
|
||
Printed all double excitations greater than 0.014796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.5448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9179 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1859 % / 0.8962 %
|
||
|
||
||T1||/||T2|| : 9.5610
|
||
|
||
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 | | 0.693326 |
|
||
| 7 2 | 2 1 | 4 | | 0.693311 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.024055 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.024054 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.021944 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.021948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
|
||
Printed all single excitations greater than 0.198915
|
||
|
||
|
||
Printed all double excitations greater than 0.020805
|
||
|
||
|
||
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 : -109.0438404040047544
|
||
Iter. 1: Coupled cluster CCSD energy : -109.0488159050135124
|
||
Iter. 2: Coupled cluster CCSD energy : -109.0541039362201587
|
||
Iter. 3: Coupled cluster CCSD energy : -109.0541293296450505
|
||
Iter. 4: Coupled cluster CCSD energy : -109.0542554123742747
|
||
Iter. 5: Coupled cluster CCSD energy : -109.0542688324159570
|
||
Iter. 6: Coupled cluster CCSD energy : -109.0542694356769715
|
||
Iter. 7: Coupled cluster CCSD energy : -109.0542698853826806
|
||
Iter. 8: Coupled cluster CCSD energy : -109.0542698780662789
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.054269878066
|
||
Final 2-norm of the CC vector function: 1.55203199D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.7822595676
|
||
|
||
Total RSTAR energy: -109.0438404040
|
||
|
||
Total CCSD energy: -109.0542698781
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.9359357339 25.4681068498
|
||
2 0.9830628944 26.7505021207
|
||
3 1.0245913373 27.8805485367
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.118334144210039
|
||
@@ 1 2 -108.071206983715314
|
||
@@ 1 3 -108.029678540795501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4681 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9496 %
|
||
|
||
Double Excitation Contribution : 7.0504 %
|
||
|
||
||T1||/||T2|| : 3.6309
|
||
|
||
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 | | -0.360769 |
|
||
| 2 2 | 1 1 | 11 | | -0.198852 |
|
||
| 3 3 | 1 1 | 13 | | -0.198852 |
|
||
| 5 5 | 1 1 | 15 | | 0.847832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.053501 |
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.059721 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.059719 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.080208 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.080208 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.054693 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | 721 | 0.054003 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.054690 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | 848 | 0.054003 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.192821
|
||
|
||
Printed all double excitations greater than 0.053105
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7505 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5084 %
|
||
|
||
Double Excitation Contribution : 8.4916 %
|
||
|
||
||T1||/||T2|| : 3.2827
|
||
|
||
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 | | 0.876683 |
|
||
| 5 5 | 1 1 | 15 | | 0.345853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.062023 |
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.067238 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.067232 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.066038 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.066038 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.094978 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.094978 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.086802 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.086792 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.191320
|
||
|
||
Printed all double excitations greater than 0.058281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.3202 %
|
||
|
||
Double Excitation Contribution : 76.6798 %
|
||
|
||
||T1||/||T2|| : 0.5515
|
||
|
||
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 | | 0.249782 |
|
||
| 1 1 | 2 2 | 7 | | 0.241261 |
|
||
| 5 5 | 1 1 | 15 | | 0.312544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.300284 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.300179 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.502109 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.501939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9501
|
||
|
||
Printed all single excitations greater than 0.096582
|
||
|
||
Printed all double excitations greater than 0.175134
|
||
|
||
--------------------------
|
||
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 0.8543669912 23.2485084551
|
||
2 0.9577635852 26.0620728984
|
||
3 1.0141067056 27.5952471967
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.199902886822130
|
||
@@ 1 2 -108.096506292893423
|
||
@@ 1 3 -108.040163172441297
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0991 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1298 % / 0.7711 %
|
||
|
||
||T1||/||T2|| : 10.4883
|
||
|
||
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 | | -0.490673 |
|
||
| 1 1 | 2 2 | 7 | | 0.286374 |
|
||
| 5 5 | 1 1 | 15 | | 0.806317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.026120 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.026120 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.027065 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.027065 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.199097
|
||
|
||
|
||
Printed all double excitations greater than 0.018983
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0621 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5670 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3092 % / 1.1238 %
|
||
|
||
||T1||/||T2|| : 8.2936
|
||
|
||
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 | | 0.802558 |
|
||
| 1 1 | 2 2 | 7 | | 0.411994 |
|
||
| 5 5 | 1 1 | 15 | | 0.298112 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.024649 |
|
||
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.024649 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.024157 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.024157 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.041623 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.041623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9532
|
||
|
||
|
||
Printed all single excitations greater than 0.198562
|
||
|
||
|
||
Printed all double excitations greater than 0.023942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3900 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4419 % / 1.1680 %
|
||
|
||
||T1||/||T2|| : 7.8175
|
||
|
||
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 | | 0.302786 |
|
||
| 1 1 | 2 2 | 7 | | -0.473792 |
|
||
| 2 2 | 1 1 | 11 | | -0.493510 |
|
||
| 3 3 | 1 1 | 13 | | -0.493510 |
|
||
| 5 5 | 1 1 | 15 | | 0.416769 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.026226 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.033865 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.026226 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.033865 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | 0.029785 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | 0.029785 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.198384
|
||
|
||
|
||
Printed all double excitations greater than 0.025377
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5856886457 15.9373987645
|
||
2 0.9758379819 26.5539022518
|
||
3 1.0872190110 29.5847342279
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.468581232406095
|
||
@@ 2 2 -108.078431896177946
|
||
@@ 2 3 -107.967050867094585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8471 %
|
||
|
||
Double Excitation Contribution : 8.1529 %
|
||
|
||
||T1||/||T2|| : 3.3564
|
||
|
||
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 | | 0.949007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.185397 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.113310 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.071710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.191674
|
||
|
||
Printed all double excitations greater than 0.057106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1007 %
|
||
|
||
Double Excitation Contribution : 5.8993 %
|
||
|
||
||T1||/||T2|| : 3.9939
|
||
|
||
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 | | 0.965459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.058881 |
|
||
| 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.049068 |
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | -0.057427 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.061376 |
|
||
| 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | -0.062716 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.078591 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.084832 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.194011
|
||
|
||
Printed all double excitations greater than 0.048577
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0285 %
|
||
|
||
Double Excitation Contribution : 4.9715 %
|
||
|
||
||T1||/||T2|| : 4.3720
|
||
|
||
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 | | 0.967737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | -0.047986 |
|
||
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | 0.046291 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.061140 |
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.048731 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.088587 |
|
||
| 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.051172 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.079390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
Printed all single excitations greater than 0.194965
|
||
|
||
Printed all double excitations greater than 0.044594
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4849560037 13.1963241420
|
||
2 0.9491095126 25.8265836035
|
||
3 1.0490876401 28.5471268439
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.569313874353398
|
||
@@ 2 2 -108.105160365510045
|
||
@@ 2 3 -108.005182237995385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6803 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2036 % / 1.1161 %
|
||
|
||
||T1||/||T2|| : 8.6472
|
||
|
||
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 | | 0.981229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.032874 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.030227 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.058042 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.024186 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.026744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198676
|
||
|
||
|
||
Printed all double excitations greater than 0.022976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2881 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2550 % / 1.4569 %
|
||
|
||
||T1||/||T2|| : 7.5772
|
||
|
||
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 | | 0.976555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 2 1 | 3 17 | (-) 211 | 0.026947 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.039802 |
|
||
| 2 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | 0.028906 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.040282 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.040803 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.027414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.198281
|
||
|
||
|
||
Printed all double excitations greater than 0.026168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5471 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.7917 %
|
||
|
||
Double Excitation Contribution (+/-): 17.2358 % / 74.9725 %
|
||
|
||
||T1||/||T2|| : 0.2907
|
||
|
||
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 | | -0.117871 |
|
||
| 1 2 | 2 1 | 6 | | 0.121187 |
|
||
| 2 1 | 1 2 | 3 | | 0.193746 |
|
||
| 6 5 | 2 1 | 12 | | 0.069057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.549583 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.396734 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.615483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
|
||
Printed all single excitations greater than 0.055827
|
||
|
||
|
||
Printed all double excitations greater than 0.192050
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5856886457 15.9373987645
|
||
2 0.9758379819 26.5539022518
|
||
3 1.0872190110 29.5847342279
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.468581232406081
|
||
@@ 3 2 -108.078431896177946
|
||
@@ 3 3 -107.967050867094585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8471 %
|
||
|
||
Double Excitation Contribution : 8.1529 %
|
||
|
||
||T1||/||T2|| : 3.3564
|
||
|
||
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 | | 0.949007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.113310 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.185397 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.071710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.191674
|
||
|
||
Printed all double excitations greater than 0.057106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1007 %
|
||
|
||
Double Excitation Contribution : 5.8993 %
|
||
|
||
||T1||/||T2|| : 3.9939
|
||
|
||
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 | | 0.965459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.058881 |
|
||
| 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.049068 |
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | -0.057427 |
|
||
| 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | -0.062716 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.061376 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.084832 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.078591 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.194011
|
||
|
||
Printed all double excitations greater than 0.048577
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0285 %
|
||
|
||
Double Excitation Contribution : 4.9715 %
|
||
|
||
||T1||/||T2|| : 4.3720
|
||
|
||
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 | | 0.967737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | 0.046291 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.061140 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | -0.047986 |
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.048731 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.088587 |
|
||
| 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.051172 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.079390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
Printed all single excitations greater than 0.194965
|
||
|
||
Printed all double excitations greater than 0.044594
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4849560037 13.1963241420
|
||
2 0.9491095126 25.8265836035
|
||
3 1.0490876401 28.5471268439
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.569313874353384
|
||
@@ 3 2 -108.105160365510045
|
||
@@ 3 3 -108.005182237995385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6803 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2036 % / 1.1161 %
|
||
|
||
||T1||/||T2|| : 8.6472
|
||
|
||
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 | | 0.981229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.058042 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.032874 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.024186 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.030227 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.026744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198676
|
||
|
||
|
||
Printed all double excitations greater than 0.022976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2881 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2550 % / 1.4569 %
|
||
|
||
||T1||/||T2|| : 7.5772
|
||
|
||
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 | | 0.976555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 1 3 1 1 | 5 17 | (-) 213 | 0.026947 |
|
||
| 7 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | 0.028906 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.039802 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.040803 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.040282 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.027414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.198281
|
||
|
||
|
||
Printed all double excitations greater than 0.026168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5471 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.7917 %
|
||
|
||
Double Excitation Contribution (+/-): 17.2358 % / 74.9725 %
|
||
|
||
||T1||/||T2|| : 0.2907
|
||
|
||
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 | | -0.117871 |
|
||
| 1 3 | 2 1 | 7 | | 0.121187 |
|
||
| 3 1 | 1 2 | 3 | | 0.193746 |
|
||
| 7 5 | 2 1 | 12 | | 0.069057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.549583 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.396734 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.615483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
|
||
Printed all single excitations greater than 0.055827
|
||
|
||
|
||
Printed all double excitations greater than 0.192050
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9939550786 27.0468935316
|
||
2 1.0749599947 29.2511494250
|
||
3 1.0789578496 29.3599365910
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.060314799451731
|
||
@@ 4 2 -107.979309883408803
|
||
@@ 4 3 -107.975312028496504
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4189 %
|
||
|
||
Double Excitation Contribution : 99.5811 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.055381 |
|
||
| 8 5 | 1 1 | 7 | | 0.032342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.523155 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.821458 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.012944
|
||
|
||
Printed all double excitations greater than 0.199581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5655 %
|
||
|
||
Double Excitation Contribution : 5.4345 %
|
||
|
||
||T1||/||T2|| : 4.1715
|
||
|
||
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 | | 0.687498 |
|
||
| 3 2 | 1 1 | 3 | | 0.687498 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.058122 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.053349 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.053349 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.058122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.194490
|
||
|
||
Printed all double excitations greater than 0.046624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3267 %
|
||
|
||
Double Excitation Contribution : 4.6733 %
|
||
|
||
||T1||/||T2|| : 4.5164
|
||
|
||
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 | | 0.690323 |
|
||
| 3 2 | 1 1 | 3 | | -0.690323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.047577 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.047577 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.195271
|
||
|
||
Printed all double excitations greater than 0.043236
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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
|
||
2 1.07765263D+00 1.66210585D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 1.07765263D+00-1.66210585D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 1.05392807
|
||
2 1.07765263
|
||
3 1.07765263
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00166211
|
||
3 -0.00166211
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9646820462 26.2503337983
|
||
2 1.0539159329 28.6785113739
|
||
3 1.0784015860 29.3447998884
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.089587831915296
|
||
@@ 4 2 -108.000353945212424
|
||
@@ 4 3 -107.975868292098951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2503 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0062 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5899 % / 99.4039 %
|
||
|
||
||T1||/||T2|| : 0.0078
|
||
|
||
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 | | -0.005540 |
|
||
| 3 2 | 1 1 | 3 | | 0.005540 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.516339 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.823170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
|
||
Printed all single excitations greater than 0.001569
|
||
|
||
|
||
Printed all double excitations greater than 0.199994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7139 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1328 % / 1.1532 %
|
||
|
||
||T1||/||T2|| : 8.7611
|
||
|
||
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 | | 0.702470 |
|
||
| 3 2 | 1 1 | 3 | | 0.702470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.027769 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.031763 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.031763 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.027769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
|
||
Printed all single excitations greater than 0.198710
|
||
|
||
|
||
Printed all double excitations greater than 0.022681
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4290 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1549 % / 1.4161 %
|
||
|
||
||T1||/||T2|| : 7.9155
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.701454 |
|
||
| 3 2 | 1 1 | 3 | | -0.701454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.031981 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.038000 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.038000 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.031981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.198423
|
||
|
||
|
||
Printed all double excitations greater than 0.025068
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5757957393 15.6681990881
|
||
2 0.7731080118 21.0373391438
|
||
3 0.8695752578 23.6623464398
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.478474138782815
|
||
@@ 5 2 -108.281161866306277
|
||
@@ 5 3 -108.184694620253651
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8967 %
|
||
|
||
Double Excitation Contribution : 3.1033 %
|
||
|
||
||T1||/||T2|| : 5.5879
|
||
|
||
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 | | 0.689747 |
|
||
| 7 3 | 1 1 | 16 | | -0.689747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.067272 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.037085 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.067272 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.037085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.196872
|
||
|
||
Printed all double excitations greater than 0.035232
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7631 %
|
||
|
||
Double Excitation Contribution : 3.2369 %
|
||
|
||
||T1||/||T2|| : 5.4676
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 20 | | 0.199497 |
|
||
| 6 2 | 1 1 | 13 | | 0.664540 |
|
||
| 7 3 | 1 1 | 16 | | 0.664540 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.064097 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.037631 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.064097 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.037631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
Printed all single excitations greater than 0.196737
|
||
|
||
Printed all double excitations greater than 0.035983
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8412 %
|
||
|
||
Double Excitation Contribution : 5.1588 %
|
||
|
||
||T1||/||T2|| : 4.2877
|
||
|
||
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 | | 0.945995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.058165 |
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.065035 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.063245 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.082121 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.082121 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.045935 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.045935 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9614
|
||
|
||
Printed all single excitations greater than 0.194773
|
||
|
||
Printed all double excitations greater than 0.045426
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4773523819 12.9894190663
|
||
2 0.5240554863 14.2602751861
|
||
3 0.8103610555 22.0510460298
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.576917496207699
|
||
@@ 5 2 -108.530214391729103
|
||
@@ 5 3 -108.243908822574369
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5095 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1226 % / 0.3679 %
|
||
|
||
||T1||/||T2|| : 14.2428
|
||
|
||
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 | | 0.690651 |
|
||
| 7 3 | 1 1 | 16 | | 0.690651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003060 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003060 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003610 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.004120 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003610 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003609 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003609 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.004120 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004114 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.003439 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003856 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003937 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003344 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.003961 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005232 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008120 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003545 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.006576 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | -0.002815 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011235 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008666 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003308 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.002852 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006901 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004713 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004114 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003937 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.003545 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.006576 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | -0.002815 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008666 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009713 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011235 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003439 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003856 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003344 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003961 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005232 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008120 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.009413 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004113 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.002852 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003308 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | -0.002935 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004930 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004724 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004930 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.006901 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004713 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004724 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004594 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004501 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003445 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004683 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003056 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003096 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007638 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003014 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007638 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.010875 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003119 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.010875 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005812 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.003951 |
|
||
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003096 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003197 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004078 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003026 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004368 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.002819 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.004589 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003235 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003544 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003014 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003152 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.003847 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.002846 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006590 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010192 |
|
||
| 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.002815 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003952 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003898 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.009965 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003654 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.004637 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010192 |
|
||
| 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.002815 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003014 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003147 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007780 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005238 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004594 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004501 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003445 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004683 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.010875 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003056 |
|
||
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003096 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003096 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007638 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003014 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.010875 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003119 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005812 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.003951 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003197 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004078 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007638 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004368 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003026 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.002819 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004589 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003544 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010192 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003014 |
|
||
| 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.002815 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003898 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.009965 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003654 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.004637 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.003152 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003847 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003952 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.002846 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006590 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010192 |
|
||
| 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.002815 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003235 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003014 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007780 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003147 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005238 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003937 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003937 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004113 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009713 |
|
||
| 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | 0.002935 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.009413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.199509
|
||
|
||
|
||
Printed all double excitations greater than 0.002802
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2603 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4824 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0916 % / 0.4259 %
|
||
|
||
||T1||/||T2|| : 13.8637
|
||
|
||
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 | | -0.694410 |
|
||
| 7 3 | 1 1 | 16 | | 0.694410 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003090 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003090 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003637 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004159 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003637 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.003297 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003297 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.004159 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004373 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.012552 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.005161 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.004262 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004100 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003610 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003692 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005072 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008036 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.003681 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.007429 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.002937 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.011266 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003236 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.012322 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005092 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006342 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005059 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004373 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004100 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.003681 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.007429 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.002937 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.006726 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003649 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.012552 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011266 |
|
||
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003621 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.005161 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004262 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003610 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003692 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005072 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008036 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003521 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.012322 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003167 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005092 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003236 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003621 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004726 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004507 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004726 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.006342 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005059 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.004507 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004731 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004588 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003522 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004652 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003121 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003127 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007649 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003044 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011105 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003183 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.005510 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.005806 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.004173 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003508 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004201 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003062 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004432 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.002890 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.004500 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | 0.003036 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003453 |
|
||
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | -0.003510 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004040 |
|
||
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005087 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.002993 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.006746 |
|
||
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003614 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.009969 |
|
||
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.004671 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003635 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.004239 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.010662 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003819 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004804 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003241 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.002998 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004060 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005149 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004731 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004588 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003522 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004652 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.005510 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003121 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003127 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007649 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003044 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011105 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003183 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005806 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004173 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003508 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004201 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004432 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003062 |
|
||
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.004671 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.002890 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004500 |
|
||
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | 0.003510 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003453 |
|
||
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005087 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009969 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003241 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004060 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.004239 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.010662 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003819 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.004804 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.004040 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003635 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.002993 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006746 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003036 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003614 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.002998 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005149 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004566 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006573 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003248 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004632 |
|
||
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.003376 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003681 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006637 |
|
||
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003374 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004566 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006573 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003248 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004632 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.006726 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.003376 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003167 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003649 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003681 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006637 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003521 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.199482
|
||
|
||
|
||
Printed all double excitations greater than 0.002878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6954 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2110 % / 1.0936 %
|
||
|
||
||T1||/||T2|| : 8.6977
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | -0.243088 |
|
||
| 5 1 | 1 2 | 7 | | 0.939571 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.034647 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.034647 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.028668 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.025541 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.028668 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.025541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.198691
|
||
|
||
|
||
Printed all double excitations greater than 0.022844
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4789509446 13.0329181725
|
||
2 0.9971706497 27.1343936717
|
||
3 1.0403576663 28.3095721724
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.575318933419354
|
||
@@ 6 2 -108.057099228373787
|
||
@@ 6 3 -108.013912211805433
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7974 %
|
||
|
||
Double Excitation Contribution : 5.2026 %
|
||
|
||
||T1||/||T2|| : 4.2686
|
||
|
||
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 | | 0.963650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.138926 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.088242 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.049598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.194728
|
||
|
||
Printed all double excitations greater than 0.045619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7133 %
|
||
|
||
Double Excitation Contribution : 5.2867 %
|
||
|
||
||T1||/||T2|| : 4.2327
|
||
|
||
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 | | 0.968342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.052833 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.050404 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.059824 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.048569 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.053256 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.081501 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.054522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.194642
|
||
|
||
Printed all double excitations greater than 0.045986
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3096 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2861 %
|
||
|
||
Double Excitation Contribution : 6.7139 %
|
||
|
||
||T1||/||T2|| : 3.7275
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.955230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.063594 |
|
||
| 5 1 1 2 | 1 4 2 1 | 7 8 | 168 | -0.058273 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.096395 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.088443 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.075479 |
|
||
| 5 4 3 1 | 4 1 1 2 | 11 2 | 625 | 0.054564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.193169
|
||
|
||
Printed all double excitations greater than 0.051822
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4193301466 11.4105537287
|
||
2 0.9769084597 26.5830314340
|
||
3 1.0215764658 27.7985097101
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.634939731511281
|
||
@@ 6 2 -108.077361418398723
|
||
@@ 6 3 -108.032693412290811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9256 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2097 % / 0.8647 %
|
||
|
||
||T1||/||T2|| : 9.5956
|
||
|
||
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 | | 0.982195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.028111 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.049057 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.027088 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.021941 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198923
|
||
|
||
|
||
Printed all double excitations greater than 0.020731
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6132 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2176 % / 1.1693 %
|
||
|
||
||T1||/||T2|| : 8.4324
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.215765 |
|
||
| 5 2 | 1 1 | 7 | | 0.957374 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.026731 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.029541 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.030357 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | 0.024193 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.027107 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | 0.027054 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.029021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.198608
|
||
|
||
|
||
Printed all double excitations greater than 0.023553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7985 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8586 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2004 % / 1.9410 %
|
||
|
||
||T1||/||T2|| : 6.7601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.944045 |
|
||
| 5 2 | 1 1 | 7 | | -0.219040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.049398 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.045046 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.041854 |
|
||
| 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.032613 |
|
||
| 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | 0.041963 |
|
||
| 5 4 3 1 | 4 1 1 2 | 11 2 | (-) 625 | 0.031485 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.032657 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.197847
|
||
|
||
|
||
Printed all double excitations greater than 0.029267
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4789509446 13.0329181725
|
||
2 0.9971706497 27.1343936717
|
||
3 1.0403576663 28.3095721724
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.575318933419354
|
||
@@ 7 2 -108.057099228373772
|
||
@@ 7 3 -108.013912211805433
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7974 %
|
||
|
||
Double Excitation Contribution : 5.2026 %
|
||
|
||
||T1||/||T2|| : 4.2686
|
||
|
||
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 | | 0.963650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.088242 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.138926 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.049598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.194728
|
||
|
||
Printed all double excitations greater than 0.045619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7133 %
|
||
|
||
Double Excitation Contribution : 5.2867 %
|
||
|
||
||T1||/||T2|| : 4.2327
|
||
|
||
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 | | 0.968342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.052833 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.050404 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.059824 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.053256 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.048569 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.081501 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.054522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.194642
|
||
|
||
Printed all double excitations greater than 0.045986
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3096 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2861 %
|
||
|
||
Double Excitation Contribution : 6.7139 %
|
||
|
||
||T1||/||T2|| : 3.7275
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.955230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.088443 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.096395 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.063594 |
|
||
| 1 1 5 3 | 5 4 1 1 | 23 9 | 207 | -0.058273 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.075479 |
|
||
| 5 4 2 1 | 3 1 1 2 | 9 2 | 323 | 0.054564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.193169
|
||
|
||
Printed all double excitations greater than 0.051822
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4193301466 11.4105537287
|
||
2 0.9769084597 26.5830314340
|
||
3 1.0215764658 27.7985097101
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.634939731511281
|
||
@@ 7 2 -108.077361418398738
|
||
@@ 7 3 -108.032693412290826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9256 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2097 % / 0.8647 %
|
||
|
||
||T1||/||T2|| : 9.5956
|
||
|
||
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 | | 0.982195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.027088 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.049057 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.028111 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.021941 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198923
|
||
|
||
|
||
Printed all double excitations greater than 0.020731
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6132 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2176 % / 1.1693 %
|
||
|
||
||T1||/||T2|| : 8.4324
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.215765 |
|
||
| 5 3 | 1 1 | 8 | | 0.957374 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.026731 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.029541 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.030357 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.027107 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | 0.024193 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | 0.027054 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.029021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.198608
|
||
|
||
|
||
Printed all double excitations greater than 0.023553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7985 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8586 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2004 % / 1.9410 %
|
||
|
||
||T1||/||T2|| : 6.7601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.944045 |
|
||
| 5 3 | 1 1 | 8 | | -0.219040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.032613 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.041854 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.045046 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.049398 |
|
||
| 5 4 2 1 | 3 1 1 2 | 9 2 | (-) 323 | 0.031485 |
|
||
| 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | 0.041963 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.032657 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.197847
|
||
|
||
|
||
Printed all double excitations greater than 0.029267
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5647755803 15.3683253073
|
||
2 0.5757955997 15.6681952898
|
||
3 1.1889993672 32.3543186064
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.489494297789008
|
||
@@ 8 2 -108.478474278368509
|
||
@@ 8 3 -107.865270510863198
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0654 %
|
||
|
||
Double Excitation Contribution : 1.9346 %
|
||
|
||
||T1||/||T2|| : 7.1198
|
||
|
||
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 | | 0.692317 |
|
||
| 7 2 | 1 1 | 3 | | -0.692318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.005633 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.005633 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.006322 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.006322 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.006997 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.008006 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.006997 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.008006 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012711 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.009313 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.011246 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.013252 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.019744 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013373 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.013193 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | -0.008117 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.010914 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.009538 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.009538 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.013193 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | 0.008117 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012711 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.009313 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.019744 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.011245 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.013252 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013373 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.010914 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.008615 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.009112 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.008615 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.009112 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.009384 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009362 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.007139 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.008982 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.021612 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | -0.005729 |
|
||
| 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | -0.005729 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.015232 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.021612 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.011278 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.008495 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008319 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.015232 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.007231 |
|
||
| 2 3 5 1 | 1 2 1 2 | 14 4 | 220 | -0.005791 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.005623 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | 0.005976 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | 0.007216 |
|
||
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.010122 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006056 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009334 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.009334 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | 0.007216 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.010122 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.020526 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.020526 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006056 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010944 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.009384 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009362 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.007139 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.008982 |
|
||
| 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | -0.005729 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.015232 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.015232 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.021612 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.021612 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.011278 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.008495 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | 0.005729 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008319 |
|
||
| 5 2 3 1 | 6 2 1 2 | 13 4 | 414 | 0.005791 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.007231 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.005623 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | -0.005976 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | 0.007216 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.010122 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006056 |
|
||
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.010122 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.009334 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009334 |
|
||
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | -0.007216 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.020526 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006056 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.020526 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010944 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.015573 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.011032 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.019075 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.009313 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | 0.005930 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.008467 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013373 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007314 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.015813 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.012689 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.009631 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012711 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.014724 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017202 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.008472 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.016796 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.010709 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012711 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.015573 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.009313 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | -0.005930 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013373 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.008471 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.010709 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.014724 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017202 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.011032 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.008467 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007314 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.015813 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.009630 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.019075 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.016796 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.012688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
Printed all single excitations greater than 0.198056
|
||
|
||
Printed all double excitations greater than 0.005564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8967 %
|
||
|
||
Double Excitation Contribution : 3.1033 %
|
||
|
||
||T1||/||T2|| : 5.5878
|
||
|
||
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 | | 0.689746 |
|
||
| 7 2 | 1 1 | 3 | | 0.689748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.067275 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.037085 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.067275 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.037084 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.196872
|
||
|
||
Printed all double excitations greater than 0.035233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.3543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0413 %
|
||
|
||
Double Excitation Contribution : 99.9587 %
|
||
|
||
||T1||/||T2|| : 0.0203
|
||
|
||
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 | | 0.006304 |
|
||
| 6 3 | 2 1 | 7 | | 0.012907 |
|
||
| 7 2 | 1 1 | 3 | | -0.006305 |
|
||
| 7 2 | 2 1 | 4 | | -0.012906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.679482 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.679480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
Printed all single excitations greater than 0.004065
|
||
|
||
Printed all double excitations greater than 0.199959
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5240535001 14.2602211369
|
||
2 0.5567146694 15.1489767645
|
||
3 1.0099130975 27.4811333146
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.530216378000546
|
||
@@ 8 2 -108.497555208660955
|
||
@@ 8 3 -108.044356780570695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2602 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4824 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0917 % / 0.4259 %
|
||
|
||
||T1||/||T2|| : 13.8637
|
||
|
||
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 | | 0.694409 |
|
||
| 7 2 | 1 1 | 3 | | 0.694409 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003090 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003090 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003300 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003299 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003637 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.004159 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003637 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.004159 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004101 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.003667 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006020 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.005892 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.007824 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.003301 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003723 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.006252 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.004603 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003168 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004603 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.003301 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003723 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004101 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006725 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.005891 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003650 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.007824 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.003668 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006020 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.003522 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.006252 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004509 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004726 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004509 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004726 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004731 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004590 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003521 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004653 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011104 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003121 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003127 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | 0.003044 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.005510 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003184 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005807 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.004173 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003508 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004200 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007653 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004427 |
|
||
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | -0.003060 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.002891 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.004500 |
|
||
| 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.003036 |
|
||
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003454 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003242 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004062 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.004671 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | 0.003510 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.004043 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005087 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.002994 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006746 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003682 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003634 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.004246 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.010659 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | 0.003817 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | 0.004803 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009970 |
|
||
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.002998 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005149 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003616 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004730 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004590 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003521 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004653 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003121 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | 0.003044 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007653 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.005510 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003184 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011104 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005807 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.004173 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003127 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003508 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004200 |
|
||
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | -0.003060 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004427 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.002891 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.004500 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | -0.003510 |
|
||
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003454 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005087 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003616 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.004671 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.004246 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.010659 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | 0.003817 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | 0.004803 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.004042 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003634 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.002994 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006746 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009970 |
|
||
| 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.003036 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003242 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004062 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003682 |
|
||
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.002998 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005149 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.003685 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.007426 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.005154 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009444 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004373 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003248 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004634 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | 0.002938 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.004263 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006636 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003609 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003693 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.005070 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.008038 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.006345 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005059 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004566 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006571 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.008749 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.006199 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.004219 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.005648 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005056 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004373 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004566 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006571 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.003684 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.007425 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003248 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004634 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | 0.002938 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006636 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006725 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.004219 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003650 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005056 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.008749 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.006199 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.005155 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.004263 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003609 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003694 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.005070 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.008038 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005059 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.003521 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009444 |
|
||
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003168 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.005648 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.006345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.199482
|
||
|
||
|
||
Printed all double excitations greater than 0.002878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0924 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1160 % / 0.7916 %
|
||
|
||
||T1||/||T2|| : 10.4489
|
||
|
||
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 | | 0.695642 |
|
||
| 7 2 | 1 1 | 3 | | -0.695642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.034294 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.034294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.199090
|
||
|
||
|
||
Printed all double excitations greater than 0.019054
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4811 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6541 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4219 % / 97.9240 %
|
||
|
||
||T1||/||T2|| : 0.1297
|
||
|
||
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 | | -0.087779 |
|
||
| 8 1 | 1 2 | 2 | | 0.093755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.684172 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.684179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.025722
|
||
|
||
|
||
Printed all double excitations greater than 0.198339
|
||
|
||
|
||
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 : -109.0542698780662789
|
||
Iter. 1: Coupled cluster CC3 energy : -109.0616356376289673
|
||
Iter. 2: Coupled cluster CC3 energy : -109.0615708413593268
|
||
Iter. 3: Coupled cluster CC3 energy : -109.0617513865915242
|
||
Iter. 4: Coupled cluster CC3 energy : -109.0617547717542806
|
||
Iter. 5: Coupled cluster CC3 energy : -109.0617552987533969
|
||
Iter. 6: Coupled cluster CC3 energy : -109.0617556444243945
|
||
Iter. 7: Coupled cluster CC3 energy : -109.0617557534684323
|
||
Iter. 8: Coupled cluster CC3 energy : -109.0617557878781980
|
||
Iter. 9: Coupled cluster CC3 energy : -109.0617557905137431
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.061755790514
|
||
Final 2-norm of the CC vector function: 7.66029936D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.7822595676
|
||
|
||
Total RSTAR energy: -109.0542698781
|
||
|
||
Total CC3 energy: -109.0617557905
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 1.024591
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9257602982 25.1912191605
|
||
2 0.9520050905 25.9053762862
|
||
3 0.9882946360 26.8928650515
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.135995492319836
|
||
@@ 1 2 -108.109750700060587
|
||
@@ 1 3 -108.073461154563631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 67.8157 %
|
||
|
||
Double Excitation Contribution : 32.1843 %
|
||
|
||
||T1||/||T2|| : 1.4516
|
||
|
||
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 | | -0.230583 |
|
||
| 5 5 | 1 1 | 15 | | 0.758543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.194442 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.194392 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.287225 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.287136 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9323
|
||
|
||
Printed all single excitations greater than 0.164701
|
||
|
||
Printed all double excitations greater than 0.113462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 60.8142 %
|
||
|
||
Double Excitation Contribution : 39.1858 %
|
||
|
||
||T1||/||T2|| : 1.2458
|
||
|
||
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 | | -0.505271 |
|
||
| 2 2 | 1 1 | 11 | | -0.198768 |
|
||
| 3 3 | 1 1 | 13 | | -0.198767 |
|
||
| 5 5 | 1 1 | 15 | | 0.519533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.178150 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.178031 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.361311 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.361102 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
Printed all single excitations greater than 0.155967
|
||
|
||
Printed all double excitations greater than 0.125197
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8929 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1746 %
|
||
|
||
Double Excitation Contribution : 10.8254 %
|
||
|
||
||T1||/||T2|| : 2.8701
|
||
|
||
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 | | 0.816121 |
|
||
| 5 5 | 1 1 | 15 | | 0.458470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.091361 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.091366 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.105979 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.105980 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.119291 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.119129 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.188865
|
||
|
||
Printed all double excitations greater than 0.065804
|
||
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= 0.988295
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.926092 25.200258
|
||
2 0.952477 25.918227
|
||
3 0.988354 26.894479
|
||
|
||
Converged root to diff. -0.000059 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.073401834038719
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.8841 %
|
||
|
||
Double Excitation Contribution : 31.1159 %
|
||
|
||
||T1||/||T2|| : 1.4879
|
||
|
||
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 | | -0.234728 |
|
||
| 5 5 | 1 1 | 15 | | 0.763608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.191093 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.191032 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.280484 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.280378 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9319
|
||
|
||
Printed all single excitations greater than 0.165993
|
||
|
||
Printed all double excitations greater than 0.111563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 59.8761 %
|
||
|
||
Double Excitation Contribution : 40.1239 %
|
||
|
||
||T1||/||T2|| : 1.2216
|
||
|
||
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 | | -0.508341 |
|
||
| 2 2 | 1 1 | 11 | | -0.197808 |
|
||
| 3 3 | 1 1 | 13 | | -0.197806 |
|
||
| 5 5 | 1 1 | 15 | | 0.508013 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.181892 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.181732 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.365877 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.365595 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.154759
|
||
|
||
Printed all double excitations greater than 0.126687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0920 %
|
||
|
||
Double Excitation Contribution : 10.9080 %
|
||
|
||
||T1||/||T2|| : 2.8579
|
||
|
||
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 | | 0.815173 |
|
||
| 5 5 | 1 1 | 15 | | 0.459315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.091102 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.091109 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.105716 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.105717 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.121085 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.120846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.188777
|
||
|
||
Printed all double excitations greater than 0.066054
|
||
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= 0.952477
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.926404 25.208729
|
||
2 0.952945 25.930959
|
||
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= 0.952945
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.926400 25.208639
|
||
2 0.952940 25.930815
|
||
|
||
Converged root to diff. 0.000005 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.108815845880187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 69.8721 %
|
||
|
||
Double Excitation Contribution : 30.1279 %
|
||
|
||
||T1||/||T2|| : 1.5229
|
||
|
||
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 | | -0.238577 |
|
||
| 5 5 | 1 1 | 15 | | 0.768252 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.187909 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.187790 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.274198 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.273990 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9316
|
||
|
||
Printed all single excitations greater than 0.167179
|
||
|
||
Printed all double excitations greater than 0.109778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 59.0055 %
|
||
|
||
Double Excitation Contribution : 40.9945 %
|
||
|
||
||T1||/||T2|| : 1.1997
|
||
|
||
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 | | -0.511504 |
|
||
| 2 2 | 1 1 | 11 | | -0.196907 |
|
||
| 3 3 | 1 1 | 13 | | -0.196901 |
|
||
| 5 5 | 1 1 | 15 | | 0.496734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.185488 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.184986 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.370324 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.369442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
Printed all single excitations greater than 0.153630
|
||
|
||
Printed all double excitations greater than 0.128054
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.926400
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.926618 25.214563
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.926618
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.926617 25.214537
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.135138559994118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.5675 %
|
||
|
||
Double Excitation Contribution : 29.4325 %
|
||
|
||
||T1||/||T2|| : 1.5484
|
||
|
||
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 | | -0.241202 |
|
||
| 5 5 | 1 1 | 15 | | 0.771510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.185659 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.185447 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.269744 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.269375 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9314
|
||
|
||
Printed all single excitations greater than 0.168009
|
||
|
||
Printed all double excitations greater than 0.108503
|
||
|
||
--------------------------
|
||
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= 1.014107
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8532501655 23.2181180801
|
||
2 0.9580928883 26.0710336919
|
||
3 1.0122137831 27.5437381547
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.208505625032785
|
||
@@ 1 2 -108.103662902232145
|
||
@@ 1 3 -108.049542007409400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9385 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1450 % / 0.9165 %
|
||
|
||
||T1||/||T2|| : 9.6543
|
||
|
||
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 | | -0.492742 |
|
||
| 1 1 | 2 2 | 7 | | 0.287583 |
|
||
| 5 5 | 1 1 | 15 | | 0.803443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.029808 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.029808 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.031394 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.031394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.198936
|
||
|
||
|
||
Printed all double excitations greater than 0.020606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2711 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3767 % / 1.3522 %
|
||
|
||
||T1||/||T2|| : 7.5392
|
||
|
||
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 | | 0.797545 |
|
||
| 1 1 | 2 2 | 7 | | 0.416981 |
|
||
| 5 5 | 1 1 | 15 | | 0.294191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.027885 |
|
||
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.027885 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.029079 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.029079 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.046699 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.046699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9508
|
||
|
||
|
||
Printed all single excitations greater than 0.198264
|
||
|
||
|
||
Printed all double excitations greater than 0.026298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8468 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5897 % / 1.5635 %
|
||
|
||
||T1||/||T2|| : 6.7411
|
||
|
||
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 | | 0.305367 |
|
||
| 1 1 | 2 2 | 7 | | -0.458781 |
|
||
| 2 2 | 1 1 | 11 | | -0.495217 |
|
||
| 3 3 | 1 1 | 13 | | -0.495217 |
|
||
| 5 5 | 1 1 | 15 | | 0.421484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.032659 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.043031 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.032659 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.043031 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | 0.034585 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | 0.034585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.197835
|
||
|
||
|
||
Printed all double excitations greater than 0.029348
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.012214
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.853250 23.218110
|
||
2 0.958089 26.070936
|
||
3 1.012209 27.543612
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.049546626501026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9385 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1450 % / 0.9165 %
|
||
|
||
||T1||/||T2|| : 9.6543
|
||
|
||
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 | | -0.492735 |
|
||
| 1 1 | 2 2 | 7 | | 0.287580 |
|
||
| 5 5 | 1 1 | 15 | | 0.803448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.029808 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.029808 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.031394 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.031394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.198936
|
||
|
||
|
||
Printed all double excitations greater than 0.020606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2710 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3767 % / 1.3523 %
|
||
|
||
||T1||/||T2|| : 7.5391
|
||
|
||
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 | | 0.797565 |
|
||
| 1 1 | 2 2 | 7 | | 0.416955 |
|
||
| 5 5 | 1 1 | 15 | | 0.294207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.027885 |
|
||
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.027885 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.029081 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.029081 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.046700 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.046700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9509
|
||
|
||
|
||
Printed all single excitations greater than 0.198263
|
||
|
||
|
||
Printed all double excitations greater than 0.026298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5436 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8469 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5897 % / 1.5634 %
|
||
|
||
||T1||/||T2|| : 6.7412
|
||
|
||
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 | | 0.305330 |
|
||
| 1 1 | 2 2 | 7 | | -0.458810 |
|
||
| 2 2 | 1 1 | 11 | | -0.495229 |
|
||
| 3 3 | 1 1 | 13 | | -0.495229 |
|
||
| 5 5 | 1 1 | 15 | | 0.421451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.032658 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.043028 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.032658 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.043028 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | 0.034586 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | 0.034586 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.197835
|
||
|
||
|
||
Printed all double excitations greater than 0.029347
|
||
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= 0.958089
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.853278 23.218886
|
||
2 0.958085 26.070828
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.103670446559903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2189 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9406 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1447 % / 0.9147 %
|
||
|
||
||T1||/||T2|| : 9.6641
|
||
|
||
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 | | -0.492692 |
|
||
| 1 1 | 2 2 | 7 | | 0.287503 |
|
||
| 5 5 | 1 1 | 15 | | 0.803517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.029759 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.029759 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.031347 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.031347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.198938
|
||
|
||
|
||
Printed all double excitations greater than 0.020585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0708 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2769 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3752 % / 1.3479 %
|
||
|
||
||T1||/||T2|| : 7.5522
|
||
|
||
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 | | 0.797654 |
|
||
| 1 1 | 2 2 | 7 | | 0.416853 |
|
||
| 5 5 | 1 1 | 15 | | 0.294285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.027817 |
|
||
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.027817 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.028991 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.028991 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.046595 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.046595 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9509
|
||
|
||
|
||
Printed all single excitations greater than 0.198269
|
||
|
||
|
||
Printed all double excitations greater than 0.026253
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.853278
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.853341 23.220580
|
||
|
||
Converged root to diff. -0.000062 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.208415150223090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9462 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1442 % / 0.9096 %
|
||
|
||
||T1||/||T2|| : 9.6900
|
||
|
||
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 | | -0.492624 |
|
||
| 1 1 | 2 2 | 7 | | 0.287428 |
|
||
| 5 5 | 1 1 | 15 | | 0.803627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.029623 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.029623 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.031196 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.031196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.198943
|
||
|
||
|
||
Printed all double excitations greater than 0.020531
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.087219
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5833697708 15.8742989693
|
||
2 0.9729649496 26.4757230652
|
||
3 1.0374255886 28.2297862814
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.478386019728418
|
||
@@ 2 2 -108.088790840957984
|
||
@@ 2 3 -108.024330201887508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8743 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3580 %
|
||
|
||
Double Excitation Contribution : 10.6420 %
|
||
|
||
||T1||/||T2|| : 2.8977
|
||
|
||
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 | | 0.935663 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.219006 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.135592 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.087325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.189059
|
||
|
||
Printed all double excitations greater than 0.065244
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4757 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9642 %
|
||
|
||
Double Excitation Contribution : 10.0358 %
|
||
|
||
||T1||/||T2|| : 2.9940
|
||
|
||
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 | | 0.942990 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | -0.075910 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.137825 |
|
||
| 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | -0.082005 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.089040 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.096303 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.105741 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.189699
|
||
|
||
Printed all double excitations greater than 0.063359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2298 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.5744 %
|
||
|
||
Double Excitation Contribution : 89.4256 %
|
||
|
||
||T1||/||T2|| : 0.3439
|
||
|
||
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 | | -0.167603 |
|
||
| 2 1 | 1 2 | 3 | | 0.209944 |
|
||
| 6 5 | 1 1 | 11 | | 0.181318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.573792 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.193347 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.675193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
Printed all single excitations greater than 0.065037
|
||
|
||
Printed all double excitations greater than 0.189130
|
||
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= 1.037426
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.583419 15.875648
|
||
2 0.973038 26.477722
|
||
3 1.038790 28.266923
|
||
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= 1.038790
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.583419 15.875629
|
||
2 0.973037 26.477681
|
||
3 1.038757 28.266005
|
||
|
||
Converged root to diff. 0.000034 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.022999205092532
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.4059 %
|
||
|
||
Double Excitation Contribution : 10.5941 %
|
||
|
||
||T1||/||T2|| : 2.9050
|
||
|
||
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 | | 0.935924 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.218396 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.135173 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.087068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.189109
|
||
|
||
Printed all double excitations greater than 0.065097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1139 %
|
||
|
||
Double Excitation Contribution : 9.8861 %
|
||
|
||
||T1||/||T2|| : 3.0191
|
||
|
||
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 | | 0.943812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | -0.075501 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.135463 |
|
||
| 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | -0.081517 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.088882 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.096150 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.103422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.189857
|
||
|
||
Printed all double excitations greater than 0.062884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2660 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.5145 %
|
||
|
||
Double Excitation Contribution : 89.4855 %
|
||
|
||
||T1||/||T2|| : 0.3428
|
||
|
||
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 | | -0.171642 |
|
||
| 2 1 | 1 2 | 3 | | 0.205602 |
|
||
| 6 5 | 1 1 | 11 | | 0.180749 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.574530 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.193054 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.674747 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
Printed all single excitations greater than 0.064852
|
||
|
||
Printed all double excitations greater than 0.189194
|
||
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= 0.973037
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.583485 15.877428
|
||
2 0.973130 26.480221
|
||
|
||
Converged root to diff. -0.000093 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.088625562718903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.4670 %
|
||
|
||
Double Excitation Contribution : 10.5330 %
|
||
|
||
||T1||/||T2|| : 2.9144
|
||
|
||
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 | | 0.936257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.217607 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.134642 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.086719 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.189174
|
||
|
||
Printed all double excitations greater than 0.064909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3041 %
|
||
|
||
Double Excitation Contribution : 9.6959 %
|
||
|
||
||T1||/||T2|| : 3.0518
|
||
|
||
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 | | 0.944858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | -0.075013 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.132272 |
|
||
| 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | -0.080871 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.088689 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.095968 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.100453 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.190057
|
||
|
||
Printed all double excitations greater than 0.062276
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.583485
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.583860 15.887647
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.583860
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.583860 15.887640
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.477895728126185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8876 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.7726 %
|
||
|
||
Double Excitation Contribution : 10.2274 %
|
||
|
||
||T1||/||T2|| : 2.9627
|
||
|
||
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 | | 0.937922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.213655 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.131946 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.085007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.189497
|
||
|
||
Printed all double excitations greater than 0.063961
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.049088
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4849008021 13.1948220292
|
||
2 0.9432847021 25.6680824477
|
||
3 0.9660039693 26.2863051579
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.576854988431904
|
||
@@ 2 2 -108.118471088431505
|
||
@@ 2 3 -108.095751821181111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1948 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3753 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2455 % / 1.3792 %
|
||
|
||
||T1||/||T2|| : 7.7814
|
||
|
||
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 | | 0.979475 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.037111 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.035369 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.068781 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026119 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.032327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.198369
|
||
|
||
|
||
Printed all double excitations greater than 0.025493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6681 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8151 %
|
||
|
||
Double Excitation Contribution (+/-): 1.9207 % / 9.2641 %
|
||
|
||
||T1||/||T2|| : 2.8179
|
||
|
||
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 | | 0.928799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.192675 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.125094 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.179210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.188484
|
||
|
||
|
||
Printed all double excitations greater than 0.066888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 58.6501 %
|
||
|
||
Double Excitation Contribution (+/-): 9.8530 % / 31.4969 %
|
||
|
||
||T1||/||T2|| : 1.1910
|
||
|
||
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 | | 0.744545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.351089 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.298491 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.399561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.153167
|
||
|
||
|
||
Printed all double excitations greater than 0.128608
|
||
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= 0.966004
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.484936 13.195773
|
||
2 0.943855 25.683614
|
||
3 0.967644 26.330926
|
||
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= 0.967644
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.484937 13.195820
|
||
2 0.943847 25.683396
|
||
3 0.967612 26.330073
|
||
|
||
Converged root to diff. 0.000031 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.094143390042419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3844 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2443 % / 1.3713 %
|
||
|
||
||T1||/||T2|| : 7.8036
|
||
|
||
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 | | 0.979529 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.036972 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.035228 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.068475 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026063 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.032173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.198378
|
||
|
||
|
||
Printed all double excitations greater than 0.025421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6834 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2839 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6293 % / 8.0868 %
|
||
|
||
||T1||/||T2|| : 3.0483
|
||
|
||
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 | | 0.936347 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.178207 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.113528 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.164223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.190036
|
||
|
||
|
||
Printed all double excitations greater than 0.062341
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3301 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 54.4363 %
|
||
|
||
Double Excitation Contribution (+/-): 10.7088 % / 34.8550 %
|
||
|
||
||T1||/||T2|| : 1.0930
|
||
|
||
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 | | 0.716163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.370635 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.311635 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.420312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
|
||
Printed all single excitations greater than 0.147562
|
||
|
||
|
||
Printed all double excitations greater than 0.135002
|
||
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= 0.943847
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.484944 13.195991
|
||
2 0.943987 25.687181
|
||
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= 0.943987
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.484944 13.195995
|
||
2 0.943986 25.687179
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.117769295283296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1960 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3863 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2440 % / 1.3697 %
|
||
|
||
||T1||/||T2|| : 7.8082
|
||
|
||
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 | | 0.979540 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.036945 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.035199 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.068424 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026050 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.032146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.198380
|
||
|
||
|
||
Printed all double excitations greater than 0.025407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6872 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6475 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5543 % / 7.7982 %
|
||
|
||
||T1||/||T2|| : 3.1132
|
||
|
||
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 | | 0.938196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.174312 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.110350 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.160503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
|
||
Printed all single excitations greater than 0.190418
|
||
|
||
|
||
Printed all double excitations greater than 0.061164
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.484944
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.485150 13.201610
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.485150
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.485150 13.201614
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.576605397659662
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4277 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2383 % / 1.3340 %
|
||
|
||
||T1||/||T2|| : 7.9121
|
||
|
||
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 | | 0.979787 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.036308 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.034509 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.067025 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.025812 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.031489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198421
|
||
|
||
|
||
Printed all double excitations greater than 0.025078
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.087219
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5833697708 15.8742989693
|
||
2 0.9729649496 26.4757230652
|
||
3 1.0374255886 28.2297862814
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.478386019728418
|
||
@@ 3 2 -108.088790840957998
|
||
@@ 3 3 -108.024330201887508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8743 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3580 %
|
||
|
||
Double Excitation Contribution : 10.6420 %
|
||
|
||
||T1||/||T2|| : 2.8977
|
||
|
||
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 | | 0.935663 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.135592 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.219006 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.087325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.189059
|
||
|
||
Printed all double excitations greater than 0.065244
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4757 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9642 %
|
||
|
||
Double Excitation Contribution : 10.0358 %
|
||
|
||
||T1||/||T2|| : 2.9940
|
||
|
||
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 | | 0.942990 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | -0.075910 |
|
||
| 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | -0.082005 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.137825 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.096303 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.089040 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.105741 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.189699
|
||
|
||
Printed all double excitations greater than 0.063359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2298 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.5744 %
|
||
|
||
Double Excitation Contribution : 89.4256 %
|
||
|
||
||T1||/||T2|| : 0.3439
|
||
|
||
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 | | -0.167603 |
|
||
| 3 1 | 1 2 | 3 | | 0.209944 |
|
||
| 7 5 | 1 1 | 11 | | 0.181318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.573792 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.675193 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.193347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
Printed all single excitations greater than 0.065037
|
||
|
||
Printed all double excitations greater than 0.189130
|
||
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= 1.037426
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.583419 15.875648
|
||
2 0.973038 26.477722
|
||
3 1.038790 28.266923
|
||
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= 1.038790
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.583419 15.875629
|
||
2 0.973037 26.477681
|
||
3 1.038757 28.266005
|
||
|
||
Converged root to diff. 0.000034 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.022999205092532
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.4059 %
|
||
|
||
Double Excitation Contribution : 10.5941 %
|
||
|
||
||T1||/||T2|| : 2.9050
|
||
|
||
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 | | 0.935924 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.135173 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.218396 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.087068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.189109
|
||
|
||
Printed all double excitations greater than 0.065097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1139 %
|
||
|
||
Double Excitation Contribution : 9.8861 %
|
||
|
||
||T1||/||T2|| : 3.0191
|
||
|
||
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 | | 0.943812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | -0.075501 |
|
||
| 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | -0.081517 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.135463 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.096150 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.088882 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.103422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.189857
|
||
|
||
Printed all double excitations greater than 0.062884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2660 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.5145 %
|
||
|
||
Double Excitation Contribution : 89.4855 %
|
||
|
||
||T1||/||T2|| : 0.3428
|
||
|
||
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 | | -0.171642 |
|
||
| 3 1 | 1 2 | 3 | | 0.205602 |
|
||
| 7 5 | 1 1 | 11 | | 0.180749 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.574530 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.674747 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.193054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
Printed all single excitations greater than 0.064852
|
||
|
||
Printed all double excitations greater than 0.189194
|
||
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= 0.973037
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.583485 15.877428
|
||
2 0.973130 26.480221
|
||
|
||
Converged root to diff. -0.000093 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.088625562718917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.4670 %
|
||
|
||
Double Excitation Contribution : 10.5330 %
|
||
|
||
||T1||/||T2|| : 2.9144
|
||
|
||
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 | | 0.936257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.134642 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.217607 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.086719 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.189174
|
||
|
||
Printed all double excitations greater than 0.064909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3041 %
|
||
|
||
Double Excitation Contribution : 9.6959 %
|
||
|
||
||T1||/||T2|| : 3.0518
|
||
|
||
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 | | 0.944858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | -0.075013 |
|
||
| 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | -0.080871 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.132272 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.095968 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.088689 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.100453 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.190057
|
||
|
||
Printed all double excitations greater than 0.062276
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.583485
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.583860 15.887647
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.583860
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.583860 15.887640
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.477895728126185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8876 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.7726 %
|
||
|
||
Double Excitation Contribution : 10.2274 %
|
||
|
||
||T1||/||T2|| : 2.9627
|
||
|
||
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 | | 0.937922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.131946 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.213655 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.085007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.189497
|
||
|
||
Printed all double excitations greater than 0.063961
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.049088
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4849008021 13.1948220292
|
||
2 0.9432847021 25.6680824477
|
||
3 0.9660039693 26.2863051579
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.576854988431904
|
||
@@ 3 2 -108.118471088431519
|
||
@@ 3 3 -108.095751821181125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1948 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3753 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2455 % / 1.3792 %
|
||
|
||
||T1||/||T2|| : 7.7814
|
||
|
||
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 | | 0.979475 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.068781 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.037111 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026119 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.035369 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.032327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.198369
|
||
|
||
|
||
Printed all double excitations greater than 0.025493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6681 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8151 %
|
||
|
||
Double Excitation Contribution (+/-): 1.9207 % / 9.2641 %
|
||
|
||
||T1||/||T2|| : 2.8179
|
||
|
||
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 | | 0.928799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.192675 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.125094 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.179210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.188484
|
||
|
||
|
||
Printed all double excitations greater than 0.066888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 58.6501 %
|
||
|
||
Double Excitation Contribution (+/-): 9.8530 % / 31.4969 %
|
||
|
||
||T1||/||T2|| : 1.1910
|
||
|
||
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 | | 0.744545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.351089 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.298491 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.399561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.153167
|
||
|
||
|
||
Printed all double excitations greater than 0.128608
|
||
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= 0.966004
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.484936 13.195773
|
||
2 0.943855 25.683614
|
||
3 0.967644 26.330926
|
||
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= 0.967644
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.484937 13.195820
|
||
2 0.943847 25.683396
|
||
3 0.967612 26.330073
|
||
|
||
Converged root to diff. 0.000031 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.094143390042419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3844 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2443 % / 1.3713 %
|
||
|
||
||T1||/||T2|| : 7.8036
|
||
|
||
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 | | 0.979529 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.068475 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.036972 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026063 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.035228 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.032173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.198378
|
||
|
||
|
||
Printed all double excitations greater than 0.025421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6834 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2839 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6293 % / 8.0868 %
|
||
|
||
||T1||/||T2|| : 3.0483
|
||
|
||
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 | | 0.936347 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.178207 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.113528 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.164223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.190036
|
||
|
||
|
||
Printed all double excitations greater than 0.062341
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3301 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 54.4363 %
|
||
|
||
Double Excitation Contribution (+/-): 10.7088 % / 34.8550 %
|
||
|
||
||T1||/||T2|| : 1.0930
|
||
|
||
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 | | 0.716163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.370635 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.311635 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.420312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
|
||
Printed all single excitations greater than 0.147562
|
||
|
||
|
||
Printed all double excitations greater than 0.135002
|
||
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= 0.943847
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.484944 13.195991
|
||
2 0.943987 25.687181
|
||
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= 0.943987
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.484944 13.195995
|
||
2 0.943986 25.687179
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.117769295283310
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1960 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3863 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2440 % / 1.3697 %
|
||
|
||
||T1||/||T2|| : 7.8082
|
||
|
||
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 | | 0.979540 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.068424 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.036945 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026050 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.035199 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.032146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.198380
|
||
|
||
|
||
Printed all double excitations greater than 0.025407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6872 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6475 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5543 % / 7.7982 %
|
||
|
||
||T1||/||T2|| : 3.1132
|
||
|
||
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 | | 0.938196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.174312 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.110350 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.160503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
|
||
Printed all single excitations greater than 0.190418
|
||
|
||
|
||
Printed all double excitations greater than 0.061164
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.484944
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.485150 13.201610
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.485150
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.485150 13.201614
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.576605397659648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4277 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2383 % / 1.3340 %
|
||
|
||
||T1||/||T2|| : 7.9121
|
||
|
||
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 | | 0.979787 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.067025 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.036308 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.025812 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.034509 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.031489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198421
|
||
|
||
|
||
Printed all double excitations greater than 0.025078
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.078958
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9107690872 24.7832875595
|
||
2 1.0707046665 29.1353560562
|
||
3 1.0745891447 29.2410580852
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.150986703272238
|
||
@@ 4 2 -107.991051123990118
|
||
@@ 4 3 -107.987166645778842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3061 %
|
||
|
||
Double Excitation Contribution : 99.6939 %
|
||
|
||
||T1||/||T2|| : 0.0554
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.048099 |
|
||
| 8 5 | 1 1 | 7 | | 0.026971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.482060 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.847182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.011065
|
||
|
||
Printed all double excitations greater than 0.199694
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9431 %
|
||
|
||
Double Excitation Contribution : 7.0569 %
|
||
|
||
||T1||/||T2|| : 3.6291
|
||
|
||
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 | | 0.681545 |
|
||
| 3 2 | 1 1 | 3 | | 0.681545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.060514 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.064043 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.072937 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.072937 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.060514 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.064043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.192814
|
||
|
||
Printed all double excitations greater than 0.053130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2411 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9867 %
|
||
|
||
Double Excitation Contribution : 6.0133 %
|
||
|
||
||T1||/||T2|| : 3.9535
|
||
|
||
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 | | 0.685437 |
|
||
| 3 2 | 1 1 | 3 | | -0.685437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.053666 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.053294 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.053666 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.053666 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.053666 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.053294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.193893
|
||
|
||
Printed all double excitations greater than 0.049044
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.074589
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.910880 24.786319
|
||
2 1.070712 29.135557
|
||
3 1.074597 29.241272
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -107.987158783176554
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3061 %
|
||
|
||
Double Excitation Contribution : 99.6939 %
|
||
|
||
||T1||/||T2|| : 0.0554
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.048099 |
|
||
| 8 5 | 1 1 | 7 | | 0.026971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.482060 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.847182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.011065
|
||
|
||
Printed all double excitations greater than 0.199694
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9431 %
|
||
|
||
Double Excitation Contribution : 7.0569 %
|
||
|
||
||T1||/||T2|| : 3.6291
|
||
|
||
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 | | 0.681545 |
|
||
| 3 2 | 1 1 | 3 | | 0.681545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.060515 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.064043 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.072937 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.072937 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.060515 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.064043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.192814
|
||
|
||
Printed all double excitations greater than 0.053130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9867 %
|
||
|
||
Double Excitation Contribution : 6.0133 %
|
||
|
||
||T1||/||T2|| : 3.9535
|
||
|
||
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 | | 0.685437 |
|
||
| 3 2 | 1 1 | 3 | | -0.685437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.053666 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.053294 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.053666 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.053666 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.053666 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.053294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.193893
|
||
|
||
Printed all double excitations greater than 0.049044
|
||
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= 1.070712
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.910981 24.789044
|
||
2 1.070719 29.135735
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -107.991037199128854
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3064 %
|
||
|
||
Double Excitation Contribution : 99.6936 %
|
||
|
||
||T1||/||T2|| : 0.0554
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.048122 |
|
||
| 8 5 | 1 1 | 7 | | 0.026984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.482154 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.847121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.011071
|
||
|
||
Printed all double excitations greater than 0.199693
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9431 %
|
||
|
||
Double Excitation Contribution : 7.0569 %
|
||
|
||
||T1||/||T2|| : 3.6291
|
||
|
||
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 | | 0.681546 |
|
||
| 3 2 | 1 1 | 3 | | 0.681546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.060514 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.064043 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.072938 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.072938 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.060514 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.064043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.192814
|
||
|
||
Printed all double excitations greater than 0.053130
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.910981
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.914839 24.894041
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.914839
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.914751 24.891634
|
||
|
||
Converged root to diff. 0.000088 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.147005030838983
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8916 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3105 %
|
||
|
||
Double Excitation Contribution : 99.6895 %
|
||
|
||
||T1||/||T2|| : 0.0558
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.048362 |
|
||
| 8 5 | 1 1 | 7 | | 0.027290 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.485764 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.844948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.011145
|
||
|
||
Printed all double excitations greater than 0.199689
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.078402
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8790066962 23.9189889329
|
||
2 1.0484023345 28.5284787298
|
||
3 1.0726655129 29.1887134007
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.182749094333943
|
||
@@ 4 2 -108.013353456047525
|
||
@@ 4 3 -107.989090277597569
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9190 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0040 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5903 % / 99.4057 %
|
||
|
||
||T1||/||T2|| : 0.0063
|
||
|
||
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 | | -0.004434 |
|
||
| 3 2 | 1 1 | 3 | | 0.004434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.475170 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.847338 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
|
||
Printed all single excitations greater than 0.001262
|
||
|
||
|
||
Printed all double excitations greater than 0.199996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7094 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1653 % / 4.1254 %
|
||
|
||
||T1||/||T2|| : 4.7230
|
||
|
||
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 | | 0.691671 |
|
||
| 3 2 | 1 1 | 3 | | 0.691671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.056359 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.042474 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.102280 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.102280 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.056359 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.042474 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.195662
|
||
|
||
|
||
Printed all double excitations greater than 0.041428
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.9614 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0728 % / 69.9658 %
|
||
|
||
||T1||/||T2|| : 0.6541
|
||
|
||
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 | | 0.386901 |
|
||
| 3 2 | 1 1 | 3 | | 0.386901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.389474 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.412809 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.412809 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.389474 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
|
||
Printed all single excitations greater than 0.109474
|
||
|
||
|
||
Printed all double excitations greater than 0.167378
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.072666
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.879159 23.923126
|
||
2 1.048419 28.528928
|
||
3 1.072776 29.191709
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.072776
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.879156 23.923046
|
||
2 1.048419 28.528919
|
||
3 1.072774 29.191652
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -107.988982290176097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9230 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0040 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5902 % / 99.4058 %
|
||
|
||
||T1||/||T2|| : 0.0063
|
||
|
||
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 | | -0.004434 |
|
||
| 3 2 | 1 1 | 3 | | 0.004434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.475239 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.847297 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
|
||
Printed all single excitations greater than 0.001262
|
||
|
||
|
||
Printed all double excitations greater than 0.199996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7360 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1653 % / 4.0988 %
|
||
|
||
||T1||/||T2|| : 4.7383
|
||
|
||
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 | | 0.691767 |
|
||
| 3 2 | 1 1 | 3 | | 0.691767 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.056002 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.042399 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.101887 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.101887 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.056002 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.042399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.195690
|
||
|
||
|
||
Printed all double excitations greater than 0.041299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1917 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.7757 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0727 % / 70.1515 %
|
||
|
||
||T1||/||T2|| : 0.6512
|
||
|
||
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 | | 0.385699 |
|
||
| 3 2 | 1 1 | 3 | | 0.385699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.389946 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.413404 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.413404 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.389946 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.109134
|
||
|
||
|
||
Printed all double excitations greater than 0.167600
|
||
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= 1.048419
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.879795 23.940447
|
||
2 1.048510 28.531410
|
||
|
||
Converged root to diff. -0.000092 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.013245716951261
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0040 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5907 % / 99.4054 %
|
||
|
||
||T1||/||T2|| : 0.0063
|
||
|
||
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 | | -0.004418 |
|
||
| 3 2 | 1 1 | 3 | | 0.004418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.475887 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.846921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
|
||
Printed all single excitations greater than 0.001258
|
||
|
||
|
||
Printed all double excitations greater than 0.199996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8415 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1648 % / 3.9937 %
|
||
|
||
||T1||/||T2|| : 4.8007
|
||
|
||
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 | | 0.692149 |
|
||
| 3 2 | 1 1 | 3 | | 0.692149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.054734 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.042089 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.100242 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.100242 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.054734 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.042089 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.195797
|
||
|
||
|
||
Printed all double excitations greater than 0.040785
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.879795
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.883951 24.053517
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.883951
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.883853 24.050873
|
||
|
||
Converged root to diff. 0.000097 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.177902442264028
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0037 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5915 % / 99.4048 %
|
||
|
||
||T1||/||T2|| : 0.0061
|
||
|
||
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 | | -0.004279 |
|
||
| 3 2 | 1 1 | 3 | | 0.004279 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.479512 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.844818 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
|
||
Printed all single excitations greater than 0.001219
|
||
|
||
|
||
Printed all double excitations greater than 0.199996
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.869575
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5710768176 15.5397906974
|
||
2 0.7602954912 20.6886927232
|
||
3 0.8676164403 23.6090443035
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.490678972904959
|
||
@@ 5 2 -108.301460299348449
|
||
@@ 5 3 -108.194139350228880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5398 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4208 %
|
||
|
||
Double Excitation Contribution : 3.5792 %
|
||
|
||
||T1||/||T2|| : 5.1903
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.688254 |
|
||
| 7 3 | 1 1 | 16 | | -0.688254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.079425 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.039285 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.079425 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.039285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.196388
|
||
|
||
Printed all double excitations greater than 0.037838
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2103 %
|
||
|
||
Double Excitation Contribution : 3.7897 %
|
||
|
||
||T1||/||T2|| : 5.0386
|
||
|
||
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 | | 0.666717 |
|
||
| 7 3 | 1 1 | 16 | | 0.666717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.076385 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.040288 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.076385 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.040288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9508
|
||
|
||
Printed all single excitations greater than 0.196174
|
||
|
||
Printed all double excitations greater than 0.038935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7424 %
|
||
|
||
Double Excitation Contribution : 6.2576 %
|
||
|
||
||T1||/||T2|| : 3.8705
|
||
|
||
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 | | 0.944646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.062758 |
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.070469 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.068444 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.093813 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.093813 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.051564 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.051564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.193641
|
||
|
||
Printed all double excitations greater than 0.050030
|
||
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= 0.867616
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.571082 15.539939
|
||
2 0.760304 20.688932
|
||
3 0.867616 23.609036
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.194139666190935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4208 %
|
||
|
||
Double Excitation Contribution : 3.5792 %
|
||
|
||
||T1||/||T2|| : 5.1903
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.688254 |
|
||
| 7 3 | 1 1 | 16 | | -0.688254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.079425 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.039285 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.079425 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.039285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.196388
|
||
|
||
Printed all double excitations greater than 0.037838
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2102 %
|
||
|
||
Double Excitation Contribution : 3.7898 %
|
||
|
||
||T1||/||T2|| : 5.0385
|
||
|
||
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 | | 0.666716 |
|
||
| 7 3 | 1 1 | 16 | | 0.666716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.076386 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.040288 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.076386 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.040288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9508
|
||
|
||
Printed all single excitations greater than 0.196174
|
||
|
||
Printed all double excitations greater than 0.038935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7424 %
|
||
|
||
Double Excitation Contribution : 6.2576 %
|
||
|
||
||T1||/||T2|| : 3.8705
|
||
|
||
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 | | 0.944643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.062758 |
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.070469 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.068444 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.093813 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.093813 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.051564 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.051564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.193641
|
||
|
||
Printed all double excitations greater than 0.050030
|
||
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= 0.760304
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.571381 15.548071
|
||
2 0.760799 20.702399
|
||
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= 0.760799
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.571380 15.548036
|
||
2 0.760797 20.702343
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.300958648219023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4412 %
|
||
|
||
Double Excitation Contribution : 3.5588 %
|
||
|
||
||T1||/||T2|| : 5.2057
|
||
|
||
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 | | 0.688322 |
|
||
| 7 3 | 1 1 | 16 | | -0.688322 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.078905 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.039204 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.078905 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.039204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.196409
|
||
|
||
Printed all double excitations greater than 0.037730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2335 %
|
||
|
||
Double Excitation Contribution : 3.7665 %
|
||
|
||
||T1||/||T2|| : 5.0547
|
||
|
||
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 | | 0.666694 |
|
||
| 7 3 | 1 1 | 16 | | 0.666694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.075803 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.040235 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.075803 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.040235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9506
|
||
|
||
Printed all single excitations greater than 0.196197
|
||
|
||
Printed all double excitations greater than 0.038815
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.571380
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.571858 15.561037
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.571858
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.571857 15.561008
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.489899252258326
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4737 %
|
||
|
||
Double Excitation Contribution : 3.5263 %
|
||
|
||
||T1||/||T2|| : 5.2305
|
||
|
||
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 | | 0.688430 |
|
||
| 7 3 | 1 1 | 16 | | -0.688430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.078065 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.039114 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.078065 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.039114 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.196442
|
||
|
||
Printed all double excitations greater than 0.037557
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.810361
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4765440614 12.9674235477
|
||
2 0.5221818451 14.2092908141
|
||
3 0.8084126859 21.9980281961
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.585211729115272
|
||
@@ 5 2 -108.539573945428316
|
||
@@ 5 3 -108.253343104618153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9674 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4734 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1287 % / 0.3979 %
|
||
|
||
||T1||/||T2|| : 13.7438
|
||
|
||
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 | | 0.690993 |
|
||
| 7 3 | 1 1 | 16 | | 0.690993 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003048 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003048 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003617 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.004128 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003617 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003581 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003581 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.004128 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004406 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.003864 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004016 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004040 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003454 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004056 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005357 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008353 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.004313 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.007501 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.012307 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009693 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003267 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.007096 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004736 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004406 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004040 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.004313 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.007501 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009693 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009538 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012307 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003864 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004016 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003454 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004056 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005357 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008353 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.009675 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004155 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003267 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004874 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004704 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004874 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.007096 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004736 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004704 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004738 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004608 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003735 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004735 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003249 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003149 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007828 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003032 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007828 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011172 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003166 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011172 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006277 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.004158 |
|
||
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003149 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003249 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004095 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003123 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004692 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.004553 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003267 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003558 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003006 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003314 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.004103 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003017 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006870 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010396 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004003 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.004457 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.010824 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003801 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.004879 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010396 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003006 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003158 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007848 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005303 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004738 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004608 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003735 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004735 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011172 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003249 |
|
||
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003149 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003149 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007828 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003032 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011172 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003166 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006277 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004158 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003249 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004095 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007828 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004692 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003123 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004553 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003558 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010396 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003006 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.004457 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.010824 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003801 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.004879 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.003314 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.004103 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004003 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003017 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006870 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010396 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003267 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003006 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007848 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003158 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005303 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004040 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004040 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004155 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009538 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.009675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.199473
|
||
|
||
|
||
Printed all double excitations greater than 0.002903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2093 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4483 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0995 % / 0.4522 %
|
||
|
||
||T1||/||T2|| : 13.4260
|
||
|
||
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 | | -0.694558 |
|
||
| 7 3 | 1 1 | 16 | | 0.694558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003037 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003037 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003614 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004129 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003614 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.003299 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003299 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.004129 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004620 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.012287 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.005701 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.004450 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004185 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003719 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003782 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005204 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008221 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.004493 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.008408 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.012349 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.002973 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003180 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.012539 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005100 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006536 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005075 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004620 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004185 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.004493 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.008408 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.007681 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.002973 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003983 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.012287 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012349 |
|
||
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003553 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.005701 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004450 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003719 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003782 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005204 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008221 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003684 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.012539 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003169 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005100 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003180 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003553 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004659 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004459 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004659 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.006536 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005075 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.004459 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004864 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004690 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003794 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004685 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003298 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003162 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007808 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003050 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011390 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003222 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.005668 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.006097 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.004355 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003551 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004212 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003148 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004696 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.002977 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.004455 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | 0.003048 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003461 |
|
||
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | -0.003554 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004302 |
|
||
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005136 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.003130 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.007021 |
|
||
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003641 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.010175 |
|
||
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.004750 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003664 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.004797 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.011498 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003967 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.005020 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003190 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004048 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005218 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004864 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004690 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003794 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004685 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.005668 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003298 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003162 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007808 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003050 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011390 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003222 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006097 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004355 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003551 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004212 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004696 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003148 |
|
||
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.004750 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.002977 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004455 |
|
||
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | 0.003554 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003461 |
|
||
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005136 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010175 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003190 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004048 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.004797 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.011498 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003967 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.005020 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.004302 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003664 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003130 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.007021 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003048 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003641 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005218 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004639 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006788 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003263 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004813 |
|
||
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.003542 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003738 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006806 |
|
||
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003488 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004639 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006788 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003263 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004813 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.007681 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.003542 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003169 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003983 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003738 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006806 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003684 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.199448
|
||
|
||
|
||
Printed all double excitations greater than 0.002971
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2602 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2547 % / 1.4851 %
|
||
|
||
||T1||/||T2|| : 7.5152
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | -0.244513 |
|
||
| 5 1 | 1 2 | 7 | | 0.937133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.039299 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.039299 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.042384 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.028481 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.042384 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.028481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.198253
|
||
|
||
|
||
Printed all double excitations greater than 0.026380
|
||
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= 0.808413
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.476546 12.967465
|
||
2 0.522184 14.209358
|
||
3 0.808411 21.997977
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.253344984769456
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9675 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4734 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1287 % / 0.3979 %
|
||
|
||
||T1||/||T2|| : 13.7439
|
||
|
||
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 | | 0.690993 |
|
||
| 7 3 | 1 1 | 16 | | 0.690993 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003048 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003048 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003617 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.004128 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003617 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003581 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003581 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.004128 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004406 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.003864 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004016 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004040 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003454 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004056 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005357 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008353 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.004312 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.007501 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.012307 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009693 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003267 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.007096 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004736 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004406 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004040 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.004312 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.007501 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009693 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009538 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012307 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003864 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004016 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003454 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004056 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005357 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008353 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.009675 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004155 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003267 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004874 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004704 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004874 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.007096 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004736 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004704 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004738 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004608 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003735 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004735 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003249 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003149 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007828 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003032 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007828 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011172 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003166 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011172 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006277 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.004158 |
|
||
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003149 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003249 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004095 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003123 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004692 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.004553 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003267 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003558 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003006 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003314 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.004103 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003017 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006870 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010396 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004003 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.004457 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.010824 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003801 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.004879 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010396 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003006 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003158 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007848 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005303 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004738 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004608 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003735 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004735 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011172 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003249 |
|
||
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003149 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003149 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007828 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003032 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011172 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003166 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006277 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004158 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003249 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004095 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007828 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004692 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003123 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004553 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003558 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010396 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003006 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.004457 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.010824 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003801 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.004879 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.003314 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.004103 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004003 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003017 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006870 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010396 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003267 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003006 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007848 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003158 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005303 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004040 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004040 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004155 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009538 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.009675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.199473
|
||
|
||
|
||
Printed all double excitations greater than 0.002903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4483 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0995 % / 0.4522 %
|
||
|
||
||T1||/||T2|| : 13.4260
|
||
|
||
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 | | -0.694558 |
|
||
| 7 3 | 1 1 | 16 | | 0.694558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003037 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003037 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003614 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004129 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003614 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.003299 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003299 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.004129 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004620 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.012287 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.005701 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.004450 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004185 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003719 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003782 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005204 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008221 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.004493 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.008408 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.012349 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.002973 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003180 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.012539 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005100 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006536 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005075 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004620 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004185 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.004493 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.008408 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.007681 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.002973 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003983 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.012287 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012349 |
|
||
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003553 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.005701 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004450 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003719 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003782 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005204 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008221 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003684 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.012539 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003169 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005100 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003180 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003553 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004659 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004459 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004659 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.006536 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005075 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.004459 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004864 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004690 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003794 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004685 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003298 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003162 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007808 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003050 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011390 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003222 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.005668 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.006097 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.004355 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003551 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004212 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003148 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004696 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.002977 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.004455 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | 0.003048 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003461 |
|
||
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | -0.003554 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004302 |
|
||
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005136 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.003130 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.007021 |
|
||
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003641 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.010175 |
|
||
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.004750 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003664 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.004797 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.011498 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003967 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.005020 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003190 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004048 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005218 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004864 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004690 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003794 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004685 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.005668 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003298 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003162 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007808 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003050 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011390 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003222 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006097 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004355 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003551 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004212 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004696 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003148 |
|
||
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.004750 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.002977 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004455 |
|
||
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | 0.003554 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003461 |
|
||
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005136 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010175 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003190 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004048 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.004797 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.011498 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003967 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.005020 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.004302 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003664 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003130 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.007021 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003048 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003641 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005218 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004639 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006788 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003263 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004813 |
|
||
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.003542 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003738 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006806 |
|
||
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003488 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004639 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006788 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003263 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004813 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.007681 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.003542 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003169 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003983 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003738 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006806 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003684 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.199448
|
||
|
||
|
||
Printed all double excitations greater than 0.002971
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2602 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2547 % / 1.4851 %
|
||
|
||
||T1||/||T2|| : 7.5152
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 19 | | -0.244513 |
|
||
| 5 1 | 1 2 | 7 | | 0.937133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.039299 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.039299 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.042384 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.028481 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.042384 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.028481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.198253
|
||
|
||
|
||
Printed all double excitations greater than 0.026380
|
||
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= 0.522184
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.476831 12.975218
|
||
2 0.522594 14.220498
|
||
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= 0.522594
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.476830 12.975210
|
||
2 0.522593 14.220486
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.539162540464417
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4760 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1281 % / 0.3958 %
|
||
|
||
||T1||/||T2|| : 13.7784
|
||
|
||
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 | | 0.690970 |
|
||
| 7 3 | 1 1 | 16 | | 0.690970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003050 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003050 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003616 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.004127 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003616 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003582 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003582 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.004127 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004388 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.003828 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004006 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004034 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003444 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004044 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005344 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008335 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.004254 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.007430 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.012237 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009625 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003272 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.007080 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004731 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004388 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004034 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.004254 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.007430 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009625 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009543 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012237 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003828 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004006 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003444 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004044 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005344 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008335 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.009644 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004149 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003272 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004879 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004706 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004879 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.007080 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004731 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004706 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004733 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004603 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003714 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004733 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003237 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003147 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007816 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003030 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007816 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011157 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003164 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011157 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006243 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.004144 |
|
||
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003147 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003246 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004093 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003118 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004673 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.004556 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003265 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003558 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003006 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003294 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.004083 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003005 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006852 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010386 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004000 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.004406 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.010758 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003787 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.004863 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010386 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003006 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003157 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007843 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005302 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004733 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004603 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003714 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004733 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011157 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003237 |
|
||
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003147 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003147 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007816 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003030 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011157 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003164 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006243 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004144 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003246 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004093 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007816 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004673 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003118 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004556 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003558 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010386 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003006 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.004406 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.010758 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003787 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.004863 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.003294 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.004083 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004000 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003005 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006852 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010386 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003265 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003006 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007843 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003157 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005302 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004034 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004034 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004149 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009543 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.009644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.199475
|
||
|
||
|
||
Printed all double excitations greater than 0.002895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2205 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4509 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0989 % / 0.4502 %
|
||
|
||
||T1||/||T2|| : 13.4573
|
||
|
||
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 | | -0.694555 |
|
||
| 7 3 | 1 1 | 16 | | 0.694555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003040 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003040 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003614 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004130 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003614 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.003296 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003296 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.004130 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004605 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.012305 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.005668 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.004440 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004180 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003709 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003770 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005194 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008206 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.004434 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.008343 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.012276 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003184 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.012514 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005097 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006517 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005073 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004605 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004180 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.004434 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.008343 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.007614 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003965 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.012305 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012276 |
|
||
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003555 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.005668 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004440 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003709 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003770 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005194 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008206 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003673 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.012514 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003169 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005097 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003184 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003555 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004663 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004460 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004663 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.006517 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005073 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.004460 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004859 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004685 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003773 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004684 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003285 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003160 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007795 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003049 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011373 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003220 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.005660 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.006070 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.004343 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003548 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004211 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003144 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004681 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.002971 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.004457 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | 0.003047 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003461 |
|
||
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | -0.003552 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004283 |
|
||
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005133 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.003120 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.007004 |
|
||
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003638 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.010160 |
|
||
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.004745 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003661 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.004744 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.011435 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003956 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.005006 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003192 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.002971 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004047 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005215 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004859 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004685 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003773 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004684 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.005660 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003285 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003160 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007795 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003049 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011373 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003220 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006070 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004343 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003548 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004211 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004681 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003144 |
|
||
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.004745 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.002971 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004457 |
|
||
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | 0.003552 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003461 |
|
||
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005133 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010160 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003192 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004047 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.004744 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.011435 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003956 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.005006 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.004283 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003661 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003120 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.007004 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003047 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003638 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.002971 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005215 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004635 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006777 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003261 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004801 |
|
||
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.003528 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003734 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006797 |
|
||
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003480 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004635 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006777 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003261 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004801 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.007614 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.003528 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003169 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003965 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003734 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006797 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003673 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.199450
|
||
|
||
|
||
Printed all double excitations greater than 0.002964
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.476830
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.476876 12.976453
|
||
|
||
Converged root to diff. -0.000046 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.584879884949018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4764 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1280 % / 0.3956 %
|
||
|
||
||T1||/||T2|| : 13.7833
|
||
|
||
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 | | 0.690970 |
|
||
| 7 3 | 1 1 | 16 | | 0.690970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003048 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003048 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003614 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.004126 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003614 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003582 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003582 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.004126 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004382 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.003824 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004005 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004032 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003440 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004043 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005343 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008330 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.004252 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.007425 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.012232 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009622 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003272 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.007078 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004731 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004382 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004032 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.004252 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.007425 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009622 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009542 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012232 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003824 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004005 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003440 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004043 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005343 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008330 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.009637 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004147 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003272 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004879 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004704 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004879 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.007078 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004731 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004704 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004728 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004601 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003711 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004732 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003234 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003148 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007815 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003031 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007815 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011153 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003163 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011153 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006240 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.004143 |
|
||
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003148 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003244 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004093 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003117 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004671 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.004556 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003264 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003557 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003005 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003293 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.004082 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003004 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006852 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010384 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003996 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.004404 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.010753 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003785 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.004862 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010384 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003005 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003156 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007840 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005301 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004728 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004601 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003711 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004732 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011153 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003234 |
|
||
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003148 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003148 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007815 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003031 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011153 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003163 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006240 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004143 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003244 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004093 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007815 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004671 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003117 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004556 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003557 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010384 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003005 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.004404 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.010753 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003785 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.004862 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.003293 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.004082 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003996 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003004 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006852 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010384 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003264 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003005 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007840 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003156 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005301 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004032 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004032 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004147 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009542 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.009637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.199476
|
||
|
||
|
||
Printed all double excitations greater than 0.002894
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.040358
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4783129129 13.0155564464
|
||
2 0.9913496699 26.9759967538
|
||
3 1.0377633396 28.2389769535
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.583442877581305
|
||
@@ 6 2 -108.070406120622323
|
||
@@ 6 3 -108.023992450892109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6998 %
|
||
|
||
Double Excitation Contribution : 6.3002 %
|
||
|
||
||T1||/||T2|| : 3.8565
|
||
|
||
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 | | 0.957963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.156947 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.101180 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.056540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.193597
|
||
|
||
Printed all double excitations greater than 0.050200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2256 %
|
||
|
||
Double Excitation Contribution : 6.7744 %
|
||
|
||
||T1||/||T2|| : 3.7096
|
||
|
||
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 | | 0.960287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.061984 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.077241 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.065463 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.053447 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.063024 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.088657 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.073169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.193107
|
||
|
||
Printed all double excitations greater than 0.052055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.1734 %
|
||
|
||
Double Excitation Contribution : 11.8266 %
|
||
|
||
||T1||/||T2|| : 2.7305
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.920726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.156668 |
|
||
| 5 1 1 2 | 1 4 2 1 | 7 8 | 168 | -0.079217 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.110725 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.100369 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.087331 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.116619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
Printed all single excitations greater than 0.187801
|
||
|
||
Printed all double excitations greater than 0.068780
|
||
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= 1.037763
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.478313 13.015563
|
||
2 0.991355 26.976134
|
||
3 1.037769 28.239120
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.023987189145828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7000 %
|
||
|
||
Double Excitation Contribution : 6.3000 %
|
||
|
||
||T1||/||T2|| : 3.8566
|
||
|
||
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 | | 0.957964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.156944 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.101180 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.056538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.193598
|
||
|
||
Printed all double excitations greater than 0.050200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2256 %
|
||
|
||
Double Excitation Contribution : 6.7744 %
|
||
|
||
||T1||/||T2|| : 3.7096
|
||
|
||
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 | | 0.960287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.061985 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.077237 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.065463 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.053447 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.063024 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.088657 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.073169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.193107
|
||
|
||
Printed all double excitations greater than 0.052055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.1754 %
|
||
|
||
Double Excitation Contribution : 11.8246 %
|
||
|
||
||T1||/||T2|| : 2.7307
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.920737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.156650 |
|
||
| 5 1 1 2 | 1 4 2 1 | 7 8 | 168 | -0.079214 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.110718 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.100352 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.087331 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.116605 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
Printed all single excitations greater than 0.187803
|
||
|
||
Printed all double excitations greater than 0.068774
|
||
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= 0.991355
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.478332 13.016067
|
||
2 0.991461 26.979034
|
||
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= 0.991461
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.478332 13.016066
|
||
2 0.991461 26.979028
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.070294707105688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7186 %
|
||
|
||
Double Excitation Contribution : 6.2814 %
|
||
|
||
||T1||/||T2|| : 3.8626
|
||
|
||
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 | | 0.958065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.156646 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.100964 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.056443 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.193617
|
||
|
||
Printed all double excitations greater than 0.050126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2511 %
|
||
|
||
Double Excitation Contribution : 6.7489 %
|
||
|
||
||T1||/||T2|| : 3.7172
|
||
|
||
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 | | 0.960424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.061738 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.076851 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.065384 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.053391 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.062771 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.088552 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.072906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.193133
|
||
|
||
Printed all double excitations greater than 0.051957
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.478332
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.478559 13.022242
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.478559
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.478559 13.022241
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.583197215465532
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8852 %
|
||
|
||
Double Excitation Contribution : 6.1148 %
|
||
|
||
||T1||/||T2|| : 3.9184
|
||
|
||
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 | | 0.958947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.153975 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.099016 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.055497 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.193789
|
||
|
||
Printed all double excitations greater than 0.049456
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.021576
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4184978027 11.3879045008
|
||
2 0.9718831974 26.4462870908
|
||
3 1.0149443057 27.6180394542
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.643257987795067
|
||
@@ 6 2 -108.089872593146040
|
||
@@ 6 3 -108.046811484810434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7361 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2447 % / 1.0192 %
|
||
|
||
||T1||/||T2|| : 8.8385
|
||
|
||
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 | | 0.981169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.031023 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.055988 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.031107 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.025304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.198732
|
||
|
||
|
||
Printed all double excitations greater than 0.022485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0184 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2853 % / 1.6963 %
|
||
|
||
||T1||/||T2|| : 7.0331
|
||
|
||
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 | | 0.961764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.031156 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.053096 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.033509 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.033806 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | 0.030208 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.041513 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
|
||
Printed all single excitations greater than 0.198008
|
||
|
||
|
||
Printed all double excitations greater than 0.028154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.7971 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8790 % / 11.3240 %
|
||
|
||
||T1||/||T2|| : 2.5640
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.899540 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.205171 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | 0.125230 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.210949 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9547
|
||
|
||
|
||
Printed all single excitations greater than 0.186330
|
||
|
||
|
||
Printed all double excitations greater than 0.072672
|
||
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= 1.014944
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.418495 11.387825
|
||
2 0.971888 26.446427
|
||
3 1.014997 27.619486
|
||
|
||
Converged root to diff. -0.000053 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.046758316677909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7361 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2447 % / 1.0192 %
|
||
|
||
||T1||/||T2|| : 8.8387
|
||
|
||
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 | | 0.981169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.031024 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.055987 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.031105 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.025301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.198732
|
||
|
||
|
||
Printed all double excitations greater than 0.022484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0197 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2850 % / 1.6953 %
|
||
|
||
||T1||/||T2|| : 7.0355
|
||
|
||
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 | | 0.961752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.031162 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.053014 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.033508 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.033800 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | 0.030207 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.041522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
|
||
Printed all single excitations greater than 0.198010
|
||
|
||
|
||
Printed all double excitations greater than 0.028145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.9194 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8559 % / 11.2247 %
|
||
|
||
||T1||/||T2|| : 2.5778
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.900106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.204118 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | 0.124370 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.209800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9546
|
||
|
||
|
||
Printed all single excitations greater than 0.186461
|
||
|
||
|
||
Printed all double excitations greater than 0.072334
|
||
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= 0.971888
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.418525 11.388657
|
||
2 0.971990 26.449194
|
||
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= 0.971990
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.418526 11.388659
|
||
2 0.971990 26.449192
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.089765832364009
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7386 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2442 % / 1.0172 %
|
||
|
||
||T1||/||T2|| : 8.8474
|
||
|
||
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 | | 0.981184 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.030981 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.055913 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.031060 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.025273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.198735
|
||
|
||
|
||
Printed all double excitations greater than 0.022462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0307 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2840 % / 1.6853 %
|
||
|
||
||T1||/||T2|| : 7.0555
|
||
|
||
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 | | 0.961791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.031021 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.052697 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.033467 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.033633 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | 0.030159 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.041262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
|
||
Printed all single excitations greater than 0.198021
|
||
|
||
|
||
Printed all double excitations greater than 0.028066
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.418526
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.418859 11.397720
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.418859
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.418859 11.397723
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.642897166486051
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7680 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2388 % / 0.9931 %
|
||
|
||
||T1||/||T2|| : 8.9538
|
||
|
||
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 | | 0.981356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.030493 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.054867 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.030443 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.024789 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.198764
|
||
|
||
|
||
Printed all double excitations greater than 0.022199
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.040358
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4783129129 13.0155564464
|
||
2 0.9913496699 26.9759967538
|
||
3 1.0377633396 28.2389769535
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.583442877581305
|
||
@@ 7 2 -108.070406120622323
|
||
@@ 7 3 -108.023992450892109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6998 %
|
||
|
||
Double Excitation Contribution : 6.3002 %
|
||
|
||
||T1||/||T2|| : 3.8565
|
||
|
||
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 | | 0.957963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.101180 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.156947 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.056540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.193597
|
||
|
||
Printed all double excitations greater than 0.050200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2256 %
|
||
|
||
Double Excitation Contribution : 6.7744 %
|
||
|
||
||T1||/||T2|| : 3.7096
|
||
|
||
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 | | 0.960287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.061984 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.077241 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.065463 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.063024 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.053447 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.088657 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.073169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.193107
|
||
|
||
Printed all double excitations greater than 0.052055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.1734 %
|
||
|
||
Double Excitation Contribution : 11.8266 %
|
||
|
||
||T1||/||T2|| : 2.7305
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.920726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.100369 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.110725 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.156668 |
|
||
| 1 1 5 3 | 5 4 1 1 | 23 9 | 207 | -0.079217 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.087331 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.116619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
Printed all single excitations greater than 0.187801
|
||
|
||
Printed all double excitations greater than 0.068780
|
||
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= 1.037763
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.478313 13.015563
|
||
2 0.991355 26.976134
|
||
3 1.037769 28.239120
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.023987189145842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7000 %
|
||
|
||
Double Excitation Contribution : 6.3000 %
|
||
|
||
||T1||/||T2|| : 3.8566
|
||
|
||
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 | | 0.957964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.101180 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.156944 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.056538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.193598
|
||
|
||
Printed all double excitations greater than 0.050200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2256 %
|
||
|
||
Double Excitation Contribution : 6.7744 %
|
||
|
||
||T1||/||T2|| : 3.7096
|
||
|
||
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 | | 0.960287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.061985 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.077237 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.065463 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.063024 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.053447 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.088657 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.073169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.193107
|
||
|
||
Printed all double excitations greater than 0.052055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.1754 %
|
||
|
||
Double Excitation Contribution : 11.8246 %
|
||
|
||
||T1||/||T2|| : 2.7307
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.920737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.100352 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.110718 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.156650 |
|
||
| 1 1 5 3 | 5 4 1 1 | 23 9 | 207 | -0.079214 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.087331 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.116605 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
Printed all single excitations greater than 0.187803
|
||
|
||
Printed all double excitations greater than 0.068774
|
||
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= 0.991355
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.478332 13.016067
|
||
2 0.991461 26.979034
|
||
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= 0.991461
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.478332 13.016066
|
||
2 0.991461 26.979028
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.070294707105688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7186 %
|
||
|
||
Double Excitation Contribution : 6.2814 %
|
||
|
||
||T1||/||T2|| : 3.8626
|
||
|
||
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 | | 0.958065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.100964 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.156646 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.056443 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.193617
|
||
|
||
Printed all double excitations greater than 0.050126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2511 %
|
||
|
||
Double Excitation Contribution : 6.7489 %
|
||
|
||
||T1||/||T2|| : 3.7172
|
||
|
||
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 | | 0.960424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.061738 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.076851 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.065384 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.062771 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.053391 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.088552 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.072906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.193133
|
||
|
||
Printed all double excitations greater than 0.051957
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.478332
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.478559 13.022242
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.478559
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.478559 13.022241
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.583197215465532
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8852 %
|
||
|
||
Double Excitation Contribution : 6.1148 %
|
||
|
||
||T1||/||T2|| : 3.9184
|
||
|
||
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 | | 0.958947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.099016 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.153975 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.055497 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.193789
|
||
|
||
Printed all double excitations greater than 0.049456
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.021576
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4184978027 11.3879045008
|
||
2 0.9718831974 26.4462870908
|
||
3 1.0149443057 27.6180394542
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.643257987795067
|
||
@@ 7 2 -108.089872593146040
|
||
@@ 7 3 -108.046811484810434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7361 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2447 % / 1.0192 %
|
||
|
||
||T1||/||T2|| : 8.8385
|
||
|
||
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 | | 0.981169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.031107 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.055988 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.031023 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.025304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.198732
|
||
|
||
|
||
Printed all double excitations greater than 0.022485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0184 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2853 % / 1.6963 %
|
||
|
||
||T1||/||T2|| : 7.0331
|
||
|
||
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 | | 0.961764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.031156 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.053096 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.033509 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.033806 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | 0.030208 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.041513 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
|
||
Printed all single excitations greater than 0.198008
|
||
|
||
|
||
Printed all double excitations greater than 0.028154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.7971 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8790 % / 11.3240 %
|
||
|
||
||T1||/||T2|| : 2.5640
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.899540 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | -0.125230 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.205171 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.210949 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9547
|
||
|
||
|
||
Printed all single excitations greater than 0.186330
|
||
|
||
|
||
Printed all double excitations greater than 0.072672
|
||
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= 1.014944
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.418495 11.387825
|
||
2 0.971888 26.446427
|
||
3 1.014997 27.619486
|
||
|
||
Converged root to diff. -0.000053 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.046758316677909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7361 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2447 % / 1.0192 %
|
||
|
||
||T1||/||T2|| : 8.8387
|
||
|
||
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 | | 0.981169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.031105 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.055987 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.031024 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.025301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.198732
|
||
|
||
|
||
Printed all double excitations greater than 0.022484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0197 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2850 % / 1.6953 %
|
||
|
||
||T1||/||T2|| : 7.0355
|
||
|
||
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 | | 0.961752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.031162 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.053014 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.033508 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.033800 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | 0.030207 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.041522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
|
||
Printed all single excitations greater than 0.198010
|
||
|
||
|
||
Printed all double excitations greater than 0.028145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.9194 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8559 % / 11.2247 %
|
||
|
||
||T1||/||T2|| : 2.5778
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.900106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | -0.124370 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.204118 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.209800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9546
|
||
|
||
|
||
Printed all single excitations greater than 0.186461
|
||
|
||
|
||
Printed all double excitations greater than 0.072334
|
||
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= 0.971888
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.418525 11.388657
|
||
2 0.971990 26.449194
|
||
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= 0.971990
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.418526 11.388659
|
||
2 0.971990 26.449192
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.089765832364009
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7386 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2442 % / 1.0172 %
|
||
|
||
||T1||/||T2|| : 8.8474
|
||
|
||
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 | | 0.981184 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.031060 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.055913 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.030981 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.025273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.198735
|
||
|
||
|
||
Printed all double excitations greater than 0.022462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0307 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2840 % / 1.6853 %
|
||
|
||
||T1||/||T2|| : 7.0555
|
||
|
||
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 | | 0.961791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.031021 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.052697 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.033467 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.033633 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | 0.030159 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.041262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
|
||
Printed all single excitations greater than 0.198021
|
||
|
||
|
||
Printed all double excitations greater than 0.028066
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.418526
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.418859 11.397720
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.418859
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.418859 11.397723
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.642897166486051
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7680 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2388 % / 0.9931 %
|
||
|
||
||T1||/||T2|| : 8.9538
|
||
|
||
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 | | 0.981356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.030443 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.054867 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.030493 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.024789 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.198764
|
||
|
||
|
||
Printed all double excitations greater than 0.022199
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.188999
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5608619010 15.2618286773
|
||
2 0.5700254979 15.5111828315
|
||
3 1.0953664803 29.8064381458
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.500893889495615
|
||
@@ 8 2 -108.491730292663220
|
||
@@ 8 3 -107.966389310228266
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2618 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9645 %
|
||
|
||
Double Excitation Contribution : 2.0355 %
|
||
|
||
||T1||/||T2|| : 6.9375
|
||
|
||
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 | | 0.692207 |
|
||
| 7 2 | 1 1 | 3 | | -0.692207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.006348 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.006348 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.006923 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.007909 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.006923 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.007909 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.013130 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.009672 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.010614 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.012953 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.019779 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013692 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.013205 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | -0.007970 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.010860 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.009520 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.009520 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.013205 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | 0.007970 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.013130 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.009672 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.019779 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.010614 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.012953 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013692 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.010860 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.008459 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008927 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.008459 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008927 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.009681 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009549 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.007786 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.009091 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022145 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | -0.005764 |
|
||
| 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | -0.005764 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.015580 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022145 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.012049 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.008943 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008423 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.015580 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.007732 |
|
||
| 2 3 5 1 | 1 2 1 2 | 14 4 | 220 | -0.005884 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | 0.006161 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | 0.007246 |
|
||
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.010173 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006022 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009451 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.009451 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | 0.007246 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.010173 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.020889 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.020889 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006022 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.011037 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.009681 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009549 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.007786 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.009091 |
|
||
| 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | -0.005764 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.015580 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.015580 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022145 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022145 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.012049 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.008943 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | 0.005764 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008423 |
|
||
| 5 2 3 1 | 6 2 1 2 | 13 4 | 414 | 0.005884 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.007732 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | -0.006161 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | 0.007246 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.010173 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006022 |
|
||
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.010173 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.009451 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009451 |
|
||
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | -0.007246 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.020889 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006022 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.020889 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.011037 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.018023 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.012576 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.019515 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.009672 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | 0.005837 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.008923 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013692 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007495 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.016213 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.013074 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.009689 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.013130 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.017571 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.016759 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.011245 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.017170 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.009933 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.013130 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.018023 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.009672 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | -0.005837 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013692 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.011245 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.009933 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.017571 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.016759 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.012576 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.008923 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007495 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.016213 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.009689 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.019515 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.017170 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.013074 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
Printed all single excitations greater than 0.197954
|
||
|
||
Printed all double excitations greater than 0.005707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5112 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3466 %
|
||
|
||
Double Excitation Contribution : 3.6534 %
|
||
|
||
||T1||/||T2|| : 5.1353
|
||
|
||
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 | | 0.688006 |
|
||
| 7 2 | 1 1 | 3 | | 0.688006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.081351 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.039484 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.081351 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.039484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.196313
|
||
|
||
Printed all double excitations greater than 0.038228
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8064 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0137 %
|
||
|
||
Double Excitation Contribution : 99.9863 %
|
||
|
||
||T1||/||T2|| : 0.0117
|
||
|
||
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 | | 0.008200 |
|
||
| 7 2 | 1 1 | 3 | | -0.008200 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.679900 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.679900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9616
|
||
|
||
Printed all single excitations greater than 0.002340
|
||
|
||
Printed all double excitations greater than 0.199986
|
||
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= 1.095366
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.561088 15.267992
|
||
2 0.570362 15.520351
|
||
3 1.097949 29.876718
|
||
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= 1.097949
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.561083 15.267839
|
||
2 0.570354 15.520118
|
||
3 1.097880 29.874847
|
||
|
||
Converged root to diff. 0.000069 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -107.963875318931315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9674 %
|
||
|
||
Double Excitation Contribution : 2.0326 %
|
||
|
||
||T1||/||T2|| : 6.9425
|
||
|
||
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 | | 0.692215 |
|
||
| 7 2 | 1 1 | 3 | | -0.692215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.006344 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.006344 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.006921 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.007911 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.006921 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.007911 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.013122 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.009666 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.010618 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.012965 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.019785 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013686 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.013197 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | -0.007973 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.010854 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.009521 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.009521 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.013197 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | 0.007973 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.013122 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.009666 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.019785 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.010618 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.012965 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013686 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.010854 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.008459 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008931 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.008459 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008931 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.009673 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009545 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.007767 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.009088 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022132 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | -0.005764 |
|
||
| 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | -0.005764 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.015572 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022132 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.012027 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.008935 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008422 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.015572 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.007717 |
|
||
| 2 3 5 1 | 1 2 1 2 | 14 4 | 220 | -0.005881 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | 0.006156 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | 0.007246 |
|
||
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.010172 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006022 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009446 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.009446 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | 0.007246 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.010172 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.020881 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.020881 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006022 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.011036 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.009673 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009545 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.007767 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.009088 |
|
||
| 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | -0.005764 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.015572 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.015572 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022132 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022132 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.012027 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.008935 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | 0.005764 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008422 |
|
||
| 5 2 3 1 | 6 2 1 2 | 13 4 | 414 | 0.005881 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.007717 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | -0.006156 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | 0.007246 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.010172 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006022 |
|
||
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.010172 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.009446 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009446 |
|
||
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | -0.007246 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.020881 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006022 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.020881 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.011036 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.017966 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.012539 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.019490 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.009666 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | 0.005839 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.008915 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013686 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007482 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.016196 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.013057 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.009682 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.013122 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.017513 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.016773 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.011191 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.017148 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.009954 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.013122 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.017966 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.009666 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | -0.005839 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013686 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.011191 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.009954 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.017513 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.016773 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.012539 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.008915 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007482 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.016196 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.009682 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.019490 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.017148 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.013057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
Printed all single excitations greater than 0.197957
|
||
|
||
Printed all double excitations greater than 0.005703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3707 %
|
||
|
||
Double Excitation Contribution : 3.6293 %
|
||
|
||
||T1||/||T2|| : 5.1530
|
||
|
||
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 | | 0.688085 |
|
||
| 7 2 | 1 1 | 3 | | 0.688085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.080728 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.039417 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.080728 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.039417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.196337
|
||
|
||
Printed all double excitations greater than 0.038102
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8748 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0134 %
|
||
|
||
Double Excitation Contribution : 99.9866 %
|
||
|
||
||T1||/||T2|| : 0.0116
|
||
|
||
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 | | 0.008075 |
|
||
| 7 2 | 1 1 | 3 | | -0.008075 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.679866 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.679866 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
Printed all single excitations greater than 0.002313
|
||
|
||
Printed all double excitations greater than 0.199987
|
||
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= 0.570354
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.562138 15.296557
|
||
2 0.571860 15.561106
|
||
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= 0.571860
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.562136 15.296491
|
||
2 0.571857 15.561013
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.489899062295720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9807 %
|
||
|
||
Double Excitation Contribution : 2.0193 %
|
||
|
||
||T1||/||T2|| : 6.9659
|
||
|
||
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 | | 0.692234 |
|
||
| 7 2 | 1 1 | 3 | | -0.692234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.006326 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.006326 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.006918 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.007919 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.006918 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.007919 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.013084 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.009626 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.010654 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.013025 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.019807 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013651 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.013174 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | -0.007990 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.010839 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.009526 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.009526 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.013174 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | 0.007990 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.013084 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.009626 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.019807 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.010654 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.013025 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013651 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.010839 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.008463 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008951 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.008463 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008951 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.009648 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009528 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.007684 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.009084 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022086 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | -0.005764 |
|
||
| 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | -0.005764 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.015533 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022086 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.011917 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.008882 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008410 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.015533 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.007651 |
|
||
| 2 3 5 1 | 1 2 1 2 | 14 4 | 220 | -0.005871 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | 0.006129 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | 0.007246 |
|
||
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.010165 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006022 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009428 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.009428 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | 0.007246 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.010165 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.020844 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.020844 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006022 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.011031 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.009648 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009528 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.007684 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.009084 |
|
||
| 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | -0.005764 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.015533 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.015533 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022086 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022086 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.011917 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.008882 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | 0.005764 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008410 |
|
||
| 5 2 3 1 | 6 2 1 2 | 13 4 | 414 | 0.005871 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.007651 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | -0.006129 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | 0.007246 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.010165 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006022 |
|
||
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.010165 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.009428 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009428 |
|
||
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | -0.007246 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.020844 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006022 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.020844 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.011031 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.017637 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.012329 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.019403 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.009626 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | 0.005845 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.008865 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013651 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007443 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.016126 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.012987 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.009666 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.013084 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.017203 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.016837 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.010899 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.017068 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.010055 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.013084 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.017637 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.009626 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | -0.005845 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013651 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.010899 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.010055 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.017203 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.016837 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.012329 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.008865 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007443 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.016126 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.009666 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.019403 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.017068 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.012987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
Printed all single excitations greater than 0.197970
|
||
|
||
Printed all double excitations greater than 0.005684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4738 %
|
||
|
||
Double Excitation Contribution : 3.5262 %
|
||
|
||
||T1||/||T2|| : 5.2306
|
||
|
||
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 | | 0.688430 |
|
||
| 7 2 | 1 1 | 3 | | 0.688430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.078060 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.039119 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.078060 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.039119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.196442
|
||
|
||
Printed all double excitations greater than 0.037556
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.562136
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.562151 15.296912
|
||
|
||
Converged root to diff. -0.000015 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.499604589304468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2969 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9807 %
|
||
|
||
Double Excitation Contribution : 2.0193 %
|
||
|
||
||T1||/||T2|| : 6.9659
|
||
|
||
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 | | 0.692234 |
|
||
| 7 2 | 1 1 | 3 | | -0.692234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.006326 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.006326 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.006918 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.007919 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.006918 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.007919 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.013084 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.009626 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.010654 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.013025 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.019807 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013651 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.013174 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | -0.007990 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.010839 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.009526 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.009526 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.013174 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | 0.007990 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.013084 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.009626 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.019807 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.010654 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.013025 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013651 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.010839 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.008463 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008951 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.008463 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008951 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.009648 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009528 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.007684 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.009084 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022086 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | -0.005764 |
|
||
| 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | -0.005764 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.015533 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022086 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.011917 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.008882 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008410 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.015533 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.007651 |
|
||
| 2 3 5 1 | 1 2 1 2 | 14 4 | 220 | -0.005871 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | 0.006129 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | 0.007246 |
|
||
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.010165 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006022 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009428 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.009428 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | 0.007246 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.010165 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.020844 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.020844 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006022 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.011031 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.009648 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009528 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.007684 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.009084 |
|
||
| 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | -0.005764 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.015533 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.015533 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022086 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022086 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.011917 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.008882 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | 0.005764 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008410 |
|
||
| 5 2 3 1 | 6 2 1 2 | 13 4 | 414 | 0.005871 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.007651 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | -0.006129 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | 0.007246 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.010165 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006022 |
|
||
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.010165 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.009428 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009428 |
|
||
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | -0.007246 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.020844 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006022 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.020844 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.011031 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.017637 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.012329 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.019403 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.009626 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | 0.005845 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.008865 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013651 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007443 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.016126 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.012987 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.009666 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.013084 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.017203 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.016837 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.010899 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.017068 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.010055 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.013084 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.017637 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.009626 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | -0.005845 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013651 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.010899 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.010055 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.017203 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.016837 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.012329 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.008865 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007443 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.016126 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.009666 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.019403 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.017068 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.012987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
Printed all single excitations greater than 0.197970
|
||
|
||
Printed all double excitations greater than 0.005684
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.009913
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5218545316 14.2003841618
|
||
2 0.5513997339 15.0043500120
|
||
3 0.9344047875 25.4264476791
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.539901258888534
|
||
@@ 8 2 -108.510356056628964
|
||
@@ 8 3 -108.127351003059104
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4463 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1000 % / 0.4537 %
|
||
|
||
||T1||/||T2|| : 13.4016
|
||
|
||
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 | | 0.694563 |
|
||
| 7 2 | 1 1 | 3 | | 0.694563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003036 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003036 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003302 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003302 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003615 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.004128 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003615 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.004128 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004189 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.003463 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005908 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.005914 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.007860 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.003295 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003660 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.006351 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.004617 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003167 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004617 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.003295 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003660 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004189 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007729 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.005914 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003997 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.007860 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.003463 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005908 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.003696 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.006351 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004459 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004655 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004459 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004655 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004869 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004694 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003810 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004687 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011402 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003308 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003163 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | 0.003050 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.005675 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003223 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006118 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.004364 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003552 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004213 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007816 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004711 |
|
||
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | -0.003152 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.002983 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.004453 |
|
||
| 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.003049 |
|
||
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003461 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003188 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004049 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.004755 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | 0.003555 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.004315 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005137 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003138 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.007032 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003741 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003667 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.004834 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.011549 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | 0.003978 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | 0.005031 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010185 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005219 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003644 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004869 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004694 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003810 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004687 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003308 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | 0.003050 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007816 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.005675 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003223 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011402 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006118 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.004364 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003163 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003552 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004213 |
|
||
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | -0.003152 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004711 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.002983 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.004453 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | -0.003555 |
|
||
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003461 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005137 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003644 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.004755 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.004834 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.011549 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | 0.003978 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | 0.005031 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.004315 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003667 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003138 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.007032 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010185 |
|
||
| 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.003049 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003188 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004049 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003741 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005219 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.004539 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.008462 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.005731 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009706 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004634 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003264 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004821 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.004459 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006813 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003728 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003791 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.005216 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.008235 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.006551 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005078 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004642 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006796 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.010038 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005982 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.005387 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.005773 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004790 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004634 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004642 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006796 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.004539 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.008462 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003264 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004821 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006813 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007729 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.005387 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003997 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004790 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.010038 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005982 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.005731 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.004459 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003728 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003791 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.005216 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.008235 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005078 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.003696 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009706 |
|
||
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003167 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.005773 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.006551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.199446
|
||
|
||
|
||
Printed all double excitations greater than 0.002976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9256 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1274 % / 0.9471 %
|
||
|
||
||T1||/||T2|| : 9.5955
|
||
|
||
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 | | 0.695278 |
|
||
| 7 2 | 1 1 | 3 | | -0.695278 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.041545 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.041545 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.198923
|
||
|
||
|
||
Printed all double excitations greater than 0.020731
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2931 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4715 % / 98.2354 %
|
||
|
||
||T1||/||T2|| : 0.1145
|
||
|
||
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 | | -0.075296 |
|
||
| 8 1 | 1 2 | 2 | | 0.085053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.685100 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.685100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.022743
|
||
|
||
|
||
Printed all double excitations greater than 0.198703
|
||
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= 0.934405
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.521986 14.203949
|
||
2 0.551635 15.010752
|
||
3 0.935939 25.468200
|
||
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= 0.935939
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.521983 14.203892
|
||
2 0.551632 15.010663
|
||
3 0.935909 25.467386
|
||
|
||
Converged root to diff. 0.000030 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.125846550667916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4471 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0998 % / 0.4531 %
|
||
|
||
||T1||/||T2|| : 13.4114
|
||
|
||
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 | | 0.694566 |
|
||
| 7 2 | 1 1 | 3 | | 0.694566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003036 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003036 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003301 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003301 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003615 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.004128 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003615 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.004128 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004187 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.003463 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005912 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.005908 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.007861 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.003295 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003660 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.006347 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.004616 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003166 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004616 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.003295 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003660 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004187 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007704 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.005908 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003992 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.007861 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.003463 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005912 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.003694 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.006347 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004460 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004657 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004460 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004657 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004866 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004692 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003802 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004685 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011396 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003303 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003163 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | 0.003049 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.005672 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003222 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006108 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.004361 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003551 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004213 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007812 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004708 |
|
||
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | -0.003152 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.002981 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.004453 |
|
||
| 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.003048 |
|
||
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003461 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003189 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004048 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.004753 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | 0.003554 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.004307 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005137 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003134 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.007027 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003739 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003666 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.004814 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.011532 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | 0.003977 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | 0.005027 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010179 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005219 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003642 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004866 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004692 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003802 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004685 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003303 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | 0.003049 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007812 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.005672 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003222 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011396 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006108 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.004361 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003163 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003551 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004213 |
|
||
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | -0.003152 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004708 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.002981 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.004453 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | -0.003554 |
|
||
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003461 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005137 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003642 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.004753 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.004814 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.011532 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | 0.003977 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | 0.005027 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.004307 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003666 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003134 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.007027 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010179 |
|
||
| 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.003048 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003189 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004048 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003739 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005219 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.004522 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.008447 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.005724 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009701 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004629 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003262 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004817 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.004456 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006810 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003725 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003786 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.005215 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.008231 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.006545 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005077 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004640 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006793 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.010013 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005986 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.005367 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.005770 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004795 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004629 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004640 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006793 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.004522 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.008447 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003262 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004817 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006810 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007704 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.005367 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003992 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004795 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.010013 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005986 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.005724 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.004456 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003725 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003786 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.005215 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.008231 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005077 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.003694 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009701 |
|
||
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003166 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.005770 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.006545 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.199446
|
||
|
||
|
||
Printed all double excitations greater than 0.002974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9307 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1271 % / 0.9421 %
|
||
|
||
||T1||/||T2|| : 9.6188
|
||
|
||
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 | | 0.695292 |
|
||
| 7 2 | 1 1 | 3 | | -0.695292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.041305 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.041305 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.198928
|
||
|
||
|
||
Printed all double excitations greater than 0.020681
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4674 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2988 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4701 % / 98.2311 %
|
||
|
||
||T1||/||T2|| : 0.1147
|
||
|
||
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 | | -0.075504 |
|
||
| 8 1 | 1 2 | 2 | | 0.085201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.685069 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.685069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.022793
|
||
|
||
|
||
Printed all double excitations greater than 0.198697
|
||
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= 0.551632
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.522554 14.219417
|
||
2 0.552663 15.038727
|
||
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= 0.552663
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.522553 14.219387
|
||
2 0.552661 15.038681
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.509094419517268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4506 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0990 % / 0.4504 %
|
||
|
||
||T1||/||T2|| : 13.4542
|
||
|
||
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 | | 0.694556 |
|
||
| 7 2 | 1 1 | 3 | | 0.694556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003040 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003040 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003296 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003296 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003614 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.004130 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003614 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.004130 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004181 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.003468 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005925 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.005897 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.007863 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.003289 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003665 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.006331 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.004616 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003169 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004616 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.003289 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003665 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004181 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007619 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.005897 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003966 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.007863 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.003468 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005925 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.003675 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.006331 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004460 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004663 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004460 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004663 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004860 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004686 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003775 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004684 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011375 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003286 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003159 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | 0.003049 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.005661 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003220 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006072 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.004344 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003549 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004211 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007796 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004683 |
|
||
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | -0.003145 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.002971 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.004457 |
|
||
| 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.003047 |
|
||
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003461 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003192 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004047 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.004745 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | 0.003552 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.004285 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005133 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003121 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.007005 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003734 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003661 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.004747 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.011441 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | 0.003958 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | 0.005007 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010162 |
|
||
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.002971 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005215 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003639 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004860 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004686 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003775 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004684 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003286 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | 0.003049 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007796 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.005661 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003220 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011375 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006072 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.004344 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003159 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003549 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004211 |
|
||
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | -0.003145 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004683 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.002971 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.004457 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | -0.003552 |
|
||
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003461 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005133 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003639 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.004745 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.004747 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.011441 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | 0.003958 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | 0.005007 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.004285 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003661 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003121 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.007005 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010162 |
|
||
| 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.003047 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003192 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004047 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003734 |
|
||
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.002971 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005215 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.004439 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.008351 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.005672 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009666 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004607 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003261 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004802 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.004442 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006798 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003710 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003771 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.005196 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.008207 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.006519 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005073 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004636 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006778 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.009914 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.006005 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.005285 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.005748 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004815 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004607 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004636 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006778 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.004439 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.008351 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003261 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004802 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006798 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007619 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.005285 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003966 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004815 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.009914 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.006005 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.005672 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.004442 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003710 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003771 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.005196 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.008207 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005073 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.003675 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009666 |
|
||
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003169 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.005748 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.006519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.199450
|
||
|
||
|
||
Printed all double excitations greater than 0.002965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0387 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9531 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1261 % / 0.9209 %
|
||
|
||
||T1||/||T2|| : 9.7221
|
||
|
||
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 | | 0.695352 |
|
||
| 7 2 | 1 1 | 3 | | -0.695352 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.040296 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.040296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.198950
|
||
|
||
|
||
Printed all double excitations greater than 0.020464
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.522553
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.522585 14.220273
|
||
|
||
Converged root to diff. -0.000033 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.539170375409526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4506 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0990 % / 0.4504 %
|
||
|
||
||T1||/||T2|| : 13.4542
|
||
|
||
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 | | 0.694556 |
|
||
| 7 2 | 1 1 | 3 | | 0.694556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003040 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003040 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003296 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003296 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003614 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.004130 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003614 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.004130 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004181 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.003468 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005925 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.005897 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.007863 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.003289 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003665 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.006331 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.004616 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003169 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004616 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.003289 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003665 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004181 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007619 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.005897 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003966 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.007863 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.003468 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005925 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.003675 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.006331 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004460 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004663 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004460 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004663 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004860 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004686 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003775 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004684 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011375 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003286 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003159 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | 0.003049 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.005661 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003220 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006072 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.004344 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003549 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004211 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007796 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004683 |
|
||
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | -0.003145 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.002971 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.004457 |
|
||
| 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.003047 |
|
||
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003461 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003192 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004047 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.004745 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | 0.003552 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.004285 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005133 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003121 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.007005 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003734 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003661 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.004747 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.011441 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | 0.003958 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | 0.005007 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010162 |
|
||
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.002971 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005215 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003639 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004860 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004686 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003775 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004684 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003286 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | 0.003049 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007796 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.005661 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003220 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011375 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006072 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.004344 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003159 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003549 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004211 |
|
||
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | -0.003145 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004683 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.002971 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.004457 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | -0.003552 |
|
||
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003461 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005133 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003639 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.004745 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.004747 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.011441 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | 0.003958 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | 0.005007 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.004285 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003661 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003121 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.007005 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010162 |
|
||
| 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.003047 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003192 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004047 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003734 |
|
||
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.002971 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005215 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.004439 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.008351 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.005672 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009666 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004607 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003261 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004802 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.004442 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006798 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003710 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003771 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.005196 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.008207 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.006519 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005073 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004636 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006778 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.009914 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.006005 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.005285 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.005748 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004815 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004607 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004636 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006778 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.004439 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.008351 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003261 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004802 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006798 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007619 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.005285 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003966 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004815 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.009914 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.006005 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.005672 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.004442 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003710 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003771 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.005196 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.008207 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005073 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.003675 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009666 |
|
||
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003169 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.005748 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.006519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.199450
|
||
|
||
|
||
Printed all double excitations greater than 0.002965
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.7822595676
|
||
Total MP2 energy: -109.0420680192
|
||
Total CC2 energy: -109.0438404040
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9450670 | 25.71658 | 207418.238 | 96.52 |
|
||
| ^1Ag | 2 | 0.9854716 | 26.81605 | 216286.011 | 95.50 |
|
||
| ^1Ag | 3 | 1.0922628 | 29.72198 | 239723.964 | 98.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8583197 | 23.35607 | 188379.400 | 99.45 |
|
||
| ^3Ag | 2 | 0.9597686 | 26.11663 | 210644.850 | 98.73 |
|
||
| ^3Ag | 3 | 1.0125497 | 27.55288 | 222228.961 | 98.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5972303 | 16.25146 | 131076.910 | 95.63 |
|
||
| ^1B3u | 2 | 0.9831424 | 26.75266 | 215774.809 | 96.55 |
|
||
| ^1B3u | 3 | 1.0971721 | 29.85557 | 240801.439 | 97.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4891678 | 13.31093 | 107359.926 | 99.06 |
|
||
| ^3B3u | 2 | 0.9565050 | 26.02782 | 209928.577 | 98.99 |
|
||
| ^3B3u | 3 | 1.0628061 | 28.92043 | 233258.984 | 99.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5972303 | 16.25146 | 131076.910 | 95.63 |
|
||
| ^1B2u | 2 | 0.9831424 | 26.75266 | 215774.809 | 96.55 |
|
||
| ^1B2u | 3 | 1.0971721 | 29.85557 | 240801.439 | 97.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4891678 | 13.31093 | 107359.926 | 99.06 |
|
||
| ^3B2u | 2 | 0.9565050 | 26.02782 | 209928.577 | 98.99 |
|
||
| ^3B2u | 3 | 1.0628061 | 28.92043 | 233258.984 | 99.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.0922626 | 29.72198 | 239723.935 | 97.85 |
|
||
| ^1B1g | 2 | 1.0952567 | 29.80345 | 240381.053 | 98.01 |
|
||
| ^1B1g | 3 | 1.7833387 | 48.52711 | 391397.590 | 71.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0679766 | 29.06112 | 234393.758 | 99.45 |
|
||
| ^3B1g | 2 | 1.0960511 | 29.82507 | 240555.409 | 99.38 |
|
||
| ^3B1g | 3 | 1.7898344 | 48.70387 | 392823.250 | 98.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5830962 | 15.86686 | 127974.829 | 98.24 |
|
||
| ^1B1u | 2 | 0.7744585 | 21.07409 | 169973.995 | 97.83 |
|
||
| ^1B1u | 3 | 0.8699600 | 23.67281 | 190934.142 | 96.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4849168 | 13.19526 | 106426.932 | 99.62 |
|
||
| ^3B1u | 2 | 0.5285714 | 14.38316 | 116008.005 | 99.60 |
|
||
| ^3B1u | 3 | 0.8136861 | 22.14152 | 178583.445 | 99.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4824370 | 13.12778 | 105882.681 | 96.50 |
|
||
| ^1B2g | 2 | 1.0087600 | 27.44976 | 221397.235 | 97.04 |
|
||
| ^1B2g | 3 | 1.0467704 | 28.48407 | 229739.547 | 96.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4215603 | 11.47124 | 92521.800 | 99.16 |
|
||
| ^3B2g | 2 | 0.9860068 | 26.83061 | 216403.472 | 99.16 |
|
||
| ^3B2g | 3 | 1.0323190 | 28.09083 | 226567.835 | 98.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4824370 | 13.12778 | 105882.681 | 96.50 |
|
||
| ^1B3g | 2 | 1.0087600 | 27.44976 | 221397.235 | 97.04 |
|
||
| ^1B3g | 3 | 1.0467704 | 28.48407 | 229739.547 | 96.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4215603 | 11.47124 | 92521.800 | 99.16 |
|
||
| ^3B3g | 2 | 0.9860068 | 26.83061 | 216403.472 | 99.16 |
|
||
| ^3B3g | 3 | 1.0323190 | 28.09083 | 226567.835 | 98.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.5678606 | 15.45227 | 124631.000 | 98.60 |
|
||
| ^1Au | 2 | 0.5830961 | 15.86685 | 127974.805 | 98.24 |
|
||
| ^1Au | 3 | 1.3637841 | 37.11045 | 299316.000 | 95.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.5285730 | 14.38320 | 116008.356 | 99.60 |
|
||
| ^3Au | 2 | 0.5655192 | 15.38856 | 124117.119 | 99.45 |
|
||
| ^3Au | 3 | 1.3429950 | 36.54475 | 294753.337 | 98.92 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.0987733655
|
||
2 ^1Ag -108.0583688190
|
||
3 ^1Ag -107.9515776447
|
||
1 ^3Ag -108.1855206934
|
||
2 ^3Ag -108.0840718372
|
||
3 ^3Ag -108.0312907440
|
||
1 ^1B3u -108.4466100540
|
||
2 ^1B3u -108.0606980277
|
||
3 ^1B3u -107.9466683068
|
||
1 ^3B3u -108.5546725837
|
||
2 ^3B3u -108.0873354192
|
||
3 ^3B3u -107.9810342623
|
||
1 ^1B2u -108.4466100540
|
||
2 ^1B2u -108.0606980277
|
||
3 ^1B2u -107.9466683068
|
||
1 ^3B2u -108.5546725837
|
||
2 ^3B2u -108.0873354192
|
||
3 ^3B2u -107.9810342623
|
||
1 ^1B1g -107.9515777797
|
||
2 ^1B1g -107.9485837263
|
||
3 ^1B1g -107.2605017489
|
||
1 ^3B1g -107.9758638533
|
||
2 ^3B1g -107.9477893028
|
||
3 ^3B1g -107.2540059674
|
||
1 ^1B1u -108.4607441729
|
||
2 ^1B1u -108.2693818893
|
||
3 ^1B1u -108.1738804354
|
||
1 ^3B1u -108.5589236163
|
||
2 ^3B1u -108.5152690381
|
||
3 ^3B1u -108.2301543505
|
||
1 ^1B2g -108.5614034095
|
||
2 ^1B2g -108.0350803671
|
||
3 ^1B2g -107.9970699965
|
||
1 ^3B2g -108.6222800598
|
||
2 ^3B2g -108.0578336263
|
||
3 ^3B2g -108.0115213813
|
||
1 ^1B3g -108.5614034095
|
||
2 ^1B3g -108.0350803671
|
||
3 ^1B3g -107.9970699965
|
||
1 ^3B3g -108.6222800598
|
||
2 ^3B3g -108.0578336263
|
||
3 ^3B3g -108.0115213813
|
||
1 ^1Au -108.4759797791
|
||
2 ^1Au -108.4607442841
|
||
3 ^1Au -107.6800563483
|
||
1 ^3Au -108.5152674359
|
||
2 ^3Au -108.4783211936
|
||
3 ^3Au -107.7008453703
|
||
|
||
|
||
Total SCF energy: -108.7822595676
|
||
Total RSTAR energy: -109.0438404040
|
||
Total CCSD energy: -109.0542698781
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9359357 | 25.46811 | 205414.148 | 92.95 |
|
||
| ^1Ag | 2 | 0.9830629 | 26.75050 | 215757.364 | 91.51 |
|
||
| ^1Ag | 3 | 1.0245913 | 27.88055 | 224871.804 | 23.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8543670 | 23.24851 | 187511.879 | 99.10 |
|
||
| ^3Ag | 2 | 0.9577636 | 26.06207 | 210204.808 | 98.57 |
|
||
| ^3Ag | 3 | 1.0141067 | 27.59525 | 222570.693 | 98.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5856886 | 15.93740 | 128543.798 | 91.85 |
|
||
| ^1B3u | 2 | 0.9758380 | 26.55390 | 214171.679 | 94.10 |
|
||
| ^1B3u | 3 | 1.0872190 | 29.58473 | 238616.989 | 95.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4849560 | 13.19632 | 106435.539 | 98.68 |
|
||
| ^3B3u | 2 | 0.9491095 | 25.82658 | 208305.458 | 98.29 |
|
||
| ^3B3u | 3 | 1.0490876 | 28.54713 | 230248.121 | 7.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5856886 | 15.93740 | 128543.798 | 91.85 |
|
||
| ^1B2u | 2 | 0.9758380 | 26.55390 | 214171.679 | 94.10 |
|
||
| ^1B2u | 3 | 1.0872190 | 29.58473 | 238616.989 | 95.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4849560 | 13.19632 | 106435.539 | 98.68 |
|
||
| ^3B2u | 2 | 0.9491095 | 25.82658 | 208305.458 | 98.29 |
|
||
| ^3B2u | 3 | 1.0490876 | 28.54713 | 230248.121 | 7.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.9939551 | 27.04689 | 218147.922 | 0.42 |
|
||
| ^1B1g | 2 | 1.0749600 | 29.25115 | 235926.446 | 94.57 |
|
||
| ^1B1g | 3 | 1.0789578 | 29.35994 | 236803.874 | 95.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.9646820 | 26.25033 | 211723.235 | 0.01 |
|
||
| ^3B1g | 2 | 1.0539159 | 28.67851 | 231307.809 | 98.71 |
|
||
| ^3B1g | 3 | 1.0784016 | 29.34480 | 236681.788 | 98.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5757957 | 15.66820 | 126372.556 | 96.90 |
|
||
| ^1B1u | 2 | 0.7731080 | 21.03734 | 169677.594 | 96.76 |
|
||
| ^1B1u | 3 | 0.8695753 | 23.66235 | 190849.707 | 94.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4773524 | 12.98942 | 104766.737 | 99.51 |
|
||
| ^3B1u | 2 | 0.5240555 | 14.26028 | 115016.884 | 99.48 |
|
||
| ^3B1u | 3 | 0.8103611 | 22.05105 | 177853.692 | 98.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4789509 | 13.03292 | 105117.581 | 94.80 |
|
||
| ^1B2g | 2 | 0.9971706 | 27.13439 | 218853.659 | 94.71 |
|
||
| ^1B2g | 3 | 1.0403577 | 28.30957 | 228332.113 | 93.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4193301 | 11.41055 | 92032.328 | 98.93 |
|
||
| ^3B2g | 2 | 0.9769085 | 26.58303 | 214406.622 | 98.61 |
|
||
| ^3B2g | 3 | 1.0215765 | 27.79851 | 224210.116 | 97.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4789509 | 13.03292 | 105117.581 | 94.80 |
|
||
| ^1B3g | 2 | 0.9971706 | 27.13439 | 218853.659 | 94.71 |
|
||
| ^1B3g | 3 | 1.0403577 | 28.30957 | 228332.113 | 93.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4193301 | 11.41055 | 92032.328 | 98.93 |
|
||
| ^3B3g | 2 | 0.9769085 | 26.58303 | 214406.622 | 98.61 |
|
||
| ^3B3g | 3 | 1.0215765 | 27.79851 | 224210.116 | 97.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.5647756 | 15.36833 | 123953.911 | 98.07 |
|
||
| ^1Au | 2 | 0.5757956 | 15.66820 | 126372.526 | 96.90 |
|
||
| ^1Au | 3 | 1.1889994 | 32.35432 | 260955.195 | 0.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.5240535 | 14.26022 | 115016.448 | 99.48 |
|
||
| ^3Au | 2 | 0.5567147 | 15.14898 | 122184.746 | 99.09 |
|
||
| ^3Au | 3 | 1.0099131 | 27.48113 | 221650.303 | 1.65 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.1183341442
|
||
2 ^1Ag -108.0712069837
|
||
3 ^1Ag -108.0296785408
|
||
1 ^3Ag -108.1999028868
|
||
2 ^3Ag -108.0965062929
|
||
3 ^3Ag -108.0401631724
|
||
1 ^1B3u -108.4685812324
|
||
2 ^1B3u -108.0784318962
|
||
3 ^1B3u -107.9670508671
|
||
1 ^3B3u -108.5693138744
|
||
2 ^3B3u -108.1051603655
|
||
3 ^3B3u -108.0051822380
|
||
1 ^1B2u -108.4685812324
|
||
2 ^1B2u -108.0784318962
|
||
3 ^1B2u -107.9670508671
|
||
1 ^3B2u -108.5693138744
|
||
2 ^3B2u -108.1051603655
|
||
3 ^3B2u -108.0051822380
|
||
1 ^1B1g -108.0603147995
|
||
2 ^1B1g -107.9793098834
|
||
3 ^1B1g -107.9753120285
|
||
1 ^3B1g -108.0895878319
|
||
2 ^3B1g -108.0003539452
|
||
3 ^3B1g -107.9758682921
|
||
1 ^1B1u -108.4784741388
|
||
2 ^1B1u -108.2811618663
|
||
3 ^1B1u -108.1846946203
|
||
1 ^3B1u -108.5769174962
|
||
2 ^3B1u -108.5302143917
|
||
3 ^3B1u -108.2439088226
|
||
1 ^1B2g -108.5753189334
|
||
2 ^1B2g -108.0570992284
|
||
3 ^1B2g -108.0139122118
|
||
1 ^3B2g -108.6349397315
|
||
2 ^3B2g -108.0773614184
|
||
3 ^3B2g -108.0326934123
|
||
1 ^1B3g -108.5753189334
|
||
2 ^1B3g -108.0570992284
|
||
3 ^1B3g -108.0139122118
|
||
1 ^3B3g -108.6349397315
|
||
2 ^3B3g -108.0773614184
|
||
3 ^3B3g -108.0326934123
|
||
1 ^1Au -108.4894942978
|
||
2 ^1Au -108.4784742784
|
||
3 ^1Au -107.8652705109
|
||
1 ^3Au -108.5302163780
|
||
2 ^3Au -108.4975552087
|
||
3 ^3Au -108.0443567806
|
||
|
||
|
||
Total SCF energy: -108.7822595676
|
||
Total RSTAR energy: -109.0542698781
|
||
Total CC3 energy: -109.0617557905
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9266172 | 25.21454 | 203368.973 | 70.57 |
|
||
| ^1Ag | 2 | 0.9529399 | 25.93081 | 209146.141 | 59.01 |
|
||
| ^1Ag | 3 | 0.9883540 | 26.89448 | 216918.618 | 89.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8533406 | 23.22058 | 187286.621 | 98.95 |
|
||
| ^3Ag | 2 | 0.9580853 | 26.07083 | 210275.426 | 98.28 |
|
||
| ^3Ag | 3 | 1.0122092 | 27.54361 | 222154.231 | 97.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5838601 | 15.88764 | 128142.471 | 89.77 |
|
||
| ^1B3u | 2 | 0.9731302 | 26.48022 | 213577.396 | 90.30 |
|
||
| ^1B3u | 3 | 1.0387566 | 28.26600 | 227980.717 | 10.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4851504 | 13.20161 | 106478.203 | 98.43 |
|
||
| ^3B3u | 2 | 0.9439865 | 25.68718 | 207181.086 | 90.65 |
|
||
| ^3B3u | 3 | 0.9676124 | 26.33007 | 212366.373 | 54.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5838601 | 15.88764 | 128142.471 | 89.77 |
|
||
| ^1B2u | 2 | 0.9731302 | 26.48022 | 213577.396 | 90.30 |
|
||
| ^1B2u | 3 | 1.0387566 | 28.26600 | 227980.717 | 10.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4851504 | 13.20161 | 106478.203 | 98.43 |
|
||
| ^3B2u | 2 | 0.9439865 | 25.68718 | 207181.086 | 90.65 |
|
||
| ^3B2u | 3 | 0.9676124 | 26.33007 | 212366.373 | 54.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.9147508 | 24.89163 | 200764.584 | 0.31 |
|
||
| ^1B1g | 2 | 1.0707186 | 29.13573 | 234995.566 | 92.94 |
|
||
| ^1B1g | 3 | 1.0745970 | 29.24127 | 235846.780 | 93.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8838533 | 24.05087 | 193983.386 | 0.00 |
|
||
| ^3B1g | 2 | 1.0485101 | 28.53141 | 230121.360 | 95.84 |
|
||
| ^3B1g | 3 | 1.0727735 | 29.19165 | 235446.566 | 29.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5718565 | 15.56101 | 125508.002 | 96.47 |
|
||
| ^1B1u | 2 | 0.7607971 | 20.70234 | 166975.671 | 96.23 |
|
||
| ^1B1u | 3 | 0.8676161 | 23.60904 | 190419.727 | 93.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4768759 | 12.97645 | 104662.163 | 99.48 |
|
||
| ^3B1u | 2 | 0.5225933 | 14.22049 | 114695.960 | 99.45 |
|
||
| ^3B1u | 3 | 0.8084108 | 21.99798 | 177425.662 | 98.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4785586 | 13.02224 | 105031.466 | 93.89 |
|
||
| ^1B2g | 2 | 0.9914611 | 26.97903 | 217600.554 | 93.25 |
|
||
| ^1B2g | 3 | 1.0377686 | 28.23912 | 227763.879 | 88.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4188586 | 11.39772 | 91928.841 | 98.77 |
|
||
| ^3B2g | 2 | 0.9719900 | 26.44919 | 213327.136 | 98.03 |
|
||
| ^3B2g | 3 | 1.0149975 | 27.61949 | 222766.194 | 86.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4785586 | 13.02224 | 105031.466 | 93.89 |
|
||
| ^1B3g | 2 | 0.9914611 | 26.97903 | 217600.554 | 93.25 |
|
||
| ^1B3g | 3 | 1.0377686 | 28.23912 | 227763.879 | 88.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4188586 | 11.39772 | 91928.841 | 98.77 |
|
||
| ^3B3g | 2 | 0.9719900 | 26.44919 | 213327.136 | 98.03 |
|
||
| ^3B3g | 3 | 1.0149975 | 27.61949 | 222766.194 | 86.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.5621512 | 15.29691 | 123377.927 | 97.98 |
|
||
| ^1Au | 2 | 0.5718567 | 15.56101 | 125508.043 | 96.47 |
|
||
| ^1Au | 3 | 1.0978805 | 29.87485 | 240956.910 | 0.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.5225854 | 14.22027 | 114694.240 | 99.45 |
|
||
| ^3Au | 2 | 0.5526614 | 15.03868 | 121295.150 | 98.95 |
|
||
| ^3Au | 3 | 0.9359092 | 25.46739 | 205408.334 | 1.30 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.1351385600
|
||
2 ^1Ag -108.1088158459
|
||
3 ^1Ag -108.0734018340
|
||
1 ^3Ag -108.2084151502
|
||
2 ^3Ag -108.1036704466
|
||
3 ^3Ag -108.0495466265
|
||
1 ^1B3u -108.4778957281
|
||
2 ^1B3u -108.0886255627
|
||
3 ^1B3u -108.0229992051
|
||
1 ^3B3u -108.5766053977
|
||
2 ^3B3u -108.1177692953
|
||
3 ^3B3u -108.0941433900
|
||
1 ^1B2u -108.4778957281
|
||
2 ^1B2u -108.0886255627
|
||
3 ^1B2u -108.0229992051
|
||
1 ^3B2u -108.5766053977
|
||
2 ^3B2u -108.1177692953
|
||
3 ^3B2u -108.0941433900
|
||
1 ^1B1g -108.1470050308
|
||
2 ^1B1g -107.9910371991
|
||
3 ^1B1g -107.9871587832
|
||
1 ^3B1g -108.1779024423
|
||
2 ^3B1g -108.0132457170
|
||
3 ^3B1g -107.9889822902
|
||
1 ^1B1u -108.4898992523
|
||
2 ^1B1u -108.3009586482
|
||
3 ^1B1u -108.1941396662
|
||
1 ^3B1u -108.5848798849
|
||
2 ^3B1u -108.5391625405
|
||
3 ^3B1u -108.2533449848
|
||
1 ^1B2g -108.5831972155
|
||
2 ^1B2g -108.0702947071
|
||
3 ^1B2g -108.0239871891
|
||
1 ^3B2g -108.6428971665
|
||
2 ^3B2g -108.0897658324
|
||
3 ^3B2g -108.0467583167
|
||
1 ^1B3g -108.5831972155
|
||
2 ^1B3g -108.0702947071
|
||
3 ^1B3g -108.0239871891
|
||
1 ^3B3g -108.6428971665
|
||
2 ^3B3g -108.0897658324
|
||
3 ^3B3g -108.0467583167
|
||
1 ^1Au -108.4996045893
|
||
2 ^1Au -108.4898990623
|
||
3 ^1Au -107.9638753189
|
||
1 ^3Au -108.5391703754
|
||
2 ^3Au -108.5090944195
|
||
3 ^3Au -108.1258465507
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1180.160 228.391
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:10:01 2019
|
||
Host name : nazare020.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 19 minutes 40 seconds
|
||
Total wall time used in DALTON: 3 minutes 48 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:10:01 2019
|
||
Host name : nazare020.cluster
|