16050 lines
652 KiB
Plaintext
16050 lines
652 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 08:26:04 2019
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Host name : nazare086.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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||
Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
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C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
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||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVDZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 2.700
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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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|
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 1.35000000 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
|
||
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
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
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||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 54 30
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.3500000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3500000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 1.428778 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.428778
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 14.292993 0.000000 1.000000 0.000000
|
||
IC 14.292993 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 35358.51 MHz ( 1.179433 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 18.148148148148 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N pz 11 - 12
|
||
5 N pz 17 - 18
|
||
6 N dxx 19 + 20
|
||
7 N dyy 25 + 26
|
||
8 N dzz 29 + 30
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
9 N px 7 + 8
|
||
10 N px 13 + 14
|
||
11 N dxz 23 - 24
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
12 N py 9 + 10
|
||
13 N py 15 + 16
|
||
14 N dyz 27 - 28
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
15 N dxy 21 + 22
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
16 N s 1 - 2
|
||
17 N s 3 - 4
|
||
18 N s 5 - 6
|
||
19 N pz 11 + 12
|
||
20 N pz 17 + 18
|
||
21 N dxx 19 - 20
|
||
22 N dyy 25 - 26
|
||
23 N dzz 29 - 30
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
24 N px 7 - 8
|
||
25 N px 13 - 14
|
||
26 N dxz 23 + 24
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
27 N py 9 - 10
|
||
28 N py 15 - 16
|
||
29 N dyz 27 + 28
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
30 N dxy 21 - 22
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
|
||
HERMIT - Megabytes written: 0.179
|
||
|
||
Total CPU time used in HERMIT: 0.06 seconds
|
||
Total wall time used in HERMIT: 0.03 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-15.673981 -1.238035 -0.527111
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.597090
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.597090
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.675137 -0.850721 -0.312615
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.420310
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.420310
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:26:04 2019
|
||
Host name : nazare086.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
|
||
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -108.593949576 1.76D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.015107
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.734251853 2.25D-01 -1.40D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010700
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.738103142 6.00D-02 -3.85D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012497
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.738431346 1.22D-02 -3.28D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011945
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.738446079 1.86D-03 -1.47D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012016
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.738446449 2.10D-04 -3.70D-07 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011999
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.738446454 2.89D-05 -4.78D-09 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011999
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.738446454 1.85D-06 -9.21D-11 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011999
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.738446454 1.51D-07 -2.56D-13 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.738446453628 1.51D-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 -15.77267310 -1.26458851 -0.58421635 0.84678324 0.94519356
|
||
1.87053048 2.29700498 3.72512250
|
||
|
||
2 B3u -0.49987460 0.91940106 1.70200711
|
||
|
||
3 B2u -0.49987460 0.91940106 1.70200711
|
||
|
||
4 B1g 1.87053048
|
||
|
||
5 B1u -15.77175452 -0.86913040 0.36296579 0.86256168 1.34158689
|
||
2.12233188 3.05018013 4.07029831
|
||
|
||
6 B2g 0.03522546 1.00558777 2.61961225
|
||
|
||
7 B3g 0.03522546 1.00558777 2.61961225
|
||
|
||
8 Au 2.12233188
|
||
|
||
E(LUMO) : 0.03522546 au (symmetry 7)
|
||
- E(HOMO) : -0.49987460 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.53510006 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.032 0.008
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.738446453628
|
||
@ Nuclear repulsion: 18.148148148148
|
||
@ Electronic energy: -126.886594601776
|
||
|
||
@ Final gradient norm: 0.000000150810
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:26:04 2019
|
||
Host name : nazare086.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7071 0.0023 -0.0043 -0.4115 0.0892 -0.0000 0.1676
|
||
2 N :s 0.0007 0.6685 0.2068 -1.7493 0.2806 -0.0000 0.7154
|
||
3 N :s 0.0012 -0.1140 0.1372 2.2240 -0.1658 0.0000 -0.6734
|
||
4 N :pz -0.0016 -0.1985 0.6714 -0.2054 -0.8863 0.0000 -0.5725
|
||
5 N :pz 0.0011 0.0487 -0.0573 0.2138 1.1996 -0.0000 0.5917
|
||
6 N :dxx -0.0005 -0.0041 0.0024 -0.1008 -0.0178 -0.3449 0.2256
|
||
7 N :dyy -0.0005 -0.0041 0.0024 -0.1008 -0.0178 0.3449 0.2256
|
||
8 N :dzz -0.0005 0.0160 -0.0216 -0.1529 0.1126 -0.0000 -0.3367
|
||
|
||
Orbital 8
|
||
1 N :s 0.1955
|
||
2 N :s 2.1248
|
||
3 N :s -0.2749
|
||
4 N :pz -0.0270
|
||
5 N :pz -0.0391
|
||
6 N :dxx -0.5636
|
||
7 N :dyy -0.5636
|
||
8 N :dzz -0.4693
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.6064 -1.0530 0.1514
|
||
2 N :px 0.0346 1.1151 -0.0359
|
||
3 N :dxz -0.0360 0.0532 0.6343
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.6064 -1.0530 0.1514
|
||
2 N :py 0.0346 1.1151 -0.0359
|
||
3 N :dyz -0.0360 0.0532 0.6343
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.6898
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7071 0.0099 0.0075 -0.0821 0.6176 -0.0000 -0.2600
|
||
2 N :s 0.0003 0.7335 -0.3911 -0.3627 2.4041 -0.0000 -0.7229
|
||
3 N :s -0.0002 0.0095 -0.8698 -0.1661 -5.1168 0.0000 2.8321
|
||
4 N :pz -0.0014 0.2191 0.6023 -0.9928 -0.3029 0.0000 -0.4494
|
||
5 N :pz 0.0016 -0.0337 0.8493 1.6196 1.9796 -0.0000 -1.2710
|
||
6 N :dxx -0.0004 0.0004 -0.0046 -0.0150 0.1207 -0.3629 -0.3466
|
||
7 N :dyy -0.0004 0.0004 -0.0046 -0.0150 0.1207 0.3629 -0.3466
|
||
8 N :dzz -0.0001 -0.0071 0.0083 -0.1136 0.1145 -0.0000 0.5993
|
||
|
||
Orbital 8
|
||
1 N :s 0.0938
|
||
2 N :s 1.7865
|
||
3 N :s 1.0978
|
||
4 N :pz 0.2679
|
||
5 N :pz -0.6441
|
||
6 N :dxx -0.5875
|
||
7 N :dyy -0.5875
|
||
8 N :dzz -0.6921
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.6614 -1.0488 0.0346
|
||
2 N :px 0.1909 1.4773 -0.3215
|
||
3 N :dxz 0.0111 0.0097 0.8507
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.6614 -1.0488 0.0346
|
||
2 N :py 0.1909 1.4773 -0.3215
|
||
3 N :dyz 0.0111 0.0097 0.8507
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.7258
|
||
|
||
Total CPU time used in SIRIUS : 0.08 seconds
|
||
Total wall time used in SIRIUS : 0.02 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:26:04 2019
|
||
Host name : nazare086.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 31
|
||
Number of t2 amplitudes : 1964
|
||
Total number of amplitudes in ccsd : 1995
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.1863186695639314
|
||
Iter. 1: Coupled cluster CC2 energy : -109.1851621050103205
|
||
Iter. 2: Coupled cluster CC2 energy : -109.2038558053134523
|
||
Iter. 3: Coupled cluster CC2 energy : -109.2081550282053684
|
||
Iter. 4: Coupled cluster CC2 energy : -109.2082411255092467
|
||
Iter. 5: Coupled cluster CC2 energy : -109.2082729739961451
|
||
Iter. 6: Coupled cluster CC2 energy : -109.2082735457222213
|
||
Iter. 7: Coupled cluster CC2 energy : -109.2082737700167456
|
||
Iter. 8: Coupled cluster CC2 energy : -109.2082739418589625
|
||
Iter. 9: Coupled cluster CC2 energy : -109.2082738851519110
|
||
Iter. 10: Coupled cluster CC2 energy : -109.2082738910600597
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.208273891060
|
||
Final 2-norm of the CC vector function: 3.21237077D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.7384464536
|
||
|
||
Total MP2 energy: -109.1863186696
|
||
|
||
Total CC2 energy: -109.2082738911
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1995
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7376655422 20.0729004873
|
||
2 0.9191941630 25.0125455334
|
||
3 0.9471626065 25.7736055943
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.470608348859287
|
||
@@ 1 2 -108.289079728042694
|
||
@@ 1 3 -108.261111284578206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8285 %
|
||
|
||
Double Excitation Contribution : 11.1715 %
|
||
|
||
||T1||/||T2|| : 2.8198
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 26 | | -0.932999 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 3 | 13 13 | 974 | -0.089044 |
|
||
| 6 5 2 1 | 1 1 1 2 | 19 7 | 1061 | -0.087467 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.166949 |
|
||
| 7 5 3 1 | 1 1 1 2 | 22 7 | 1121 | -0.087467 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.166959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.188498
|
||
|
||
Printed all double excitations greater than 0.066848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 54.6275 %
|
||
|
||
Double Excitation Contribution : 45.3725 %
|
||
|
||
||T1||/||T2|| : 1.0973
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | -0.257549 |
|
||
| 1 1 | 2 3 | 12 | | -0.159356 |
|
||
| 2 2 | 1 1 | 16 | | 0.462432 |
|
||
| 3 3 | 1 1 | 18 | | 0.462410 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.285482 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.490312 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.285470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
Printed all single excitations greater than 0.147821
|
||
|
||
Printed all double excitations greater than 0.134718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 63.4372 %
|
||
|
||
Double Excitation Contribution : 36.5628 %
|
||
|
||
||T1||/||T2|| : 1.3172
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.559437 |
|
||
| 3 3 | 1 1 | 18 | | 0.559435 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.397101 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.397100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.159295
|
||
|
||
Printed all double excitations greater than 0.120934
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3959
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6811232913 18.5343075751
|
||
2 0.9216399014 25.0790974608
|
||
3 0.9496855484 25.8422583362
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.527150599715412
|
||
@@ 1 2 -108.286633989640194
|
||
@@ 1 3 -108.258588342657049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6587 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0952 % / 2.2461 %
|
||
|
||
||T1||/||T2|| : 5.3785
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 26 | | -0.968429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1061 | -0.043656 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.059835 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.076532 |
|
||
| 7 5 3 1 | 1 1 1 2 | 22 7 | (-) 1121 | -0.043656 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | -0.059835 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.076532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.196630
|
||
|
||
|
||
Printed all double excitations greater than 0.036558
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1094 %
|
||
|
||
Double Excitation Contribution (+/-): 6.9433 % / 0.9473 %
|
||
|
||
||T1||/||T2|| : 3.4166
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 11 | | -0.522846 |
|
||
| 2 2 | 1 1 | 16 | | -0.540745 |
|
||
| 3 3 | 1 1 | 18 | | -0.540745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.246220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
|
||
Printed all single excitations greater than 0.191947
|
||
|
||
|
||
Printed all double excitations greater than 0.056180
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.5910 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5012 % / 16.9078 %
|
||
|
||
||T1||/||T2|| : 2.1781
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.639268 |
|
||
| 3 3 | 1 1 | 18 | | 0.639268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | -0.393031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.181759
|
||
|
||
|
||
Printed all double excitations greater than 0.083448
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.961
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4787097750 13.0263556136
|
||
2 0.9764980547 26.5718637474
|
||
3 1.0361367864 28.1947161883
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.729564116021947
|
||
@@ 2 2 -108.231775836335189
|
||
@@ 2 3 -108.172137104680459
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.0876 %
|
||
|
||
Double Excitation Contribution : 14.9124 %
|
||
|
||
||T1||/||T2|| : 2.3887
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.913923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.124050 |
|
||
| 6 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.091366 |
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.226264 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.184563 |
|
||
| 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.095528 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.184486
|
||
|
||
Printed all double excitations greater than 0.077233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5719 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.5004 %
|
||
|
||
Double Excitation Contribution : 16.4996 %
|
||
|
||
||T1||/||T2|| : 2.2496
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | -0.886779 |
|
||
| 6 5 | 1 2 | 16 | | 0.204372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.229091 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.205373 |
|
||
| 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.118003 |
|
||
| 2 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.101075 |
|
||
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | -0.082276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.182757
|
||
|
||
Printed all double excitations greater than 0.081239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6163 %
|
||
|
||
Double Excitation Contribution : 6.3837 %
|
||
|
||
||T1||/||T2|| : 3.8295
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.958342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 5 2 3 | 5 17 | 1045 | -0.060888 |
|
||
| 5 5 2 1 | 4 6 1 3 | 13 18 | 1073 | -0.065844 |
|
||
| 2 5 5 1 | 1 6 2 3 | 19 18 | 1079 | -0.114815 |
|
||
| 6 6 1 2 | 2 1 1 1 | 2 19 | 1082 | -0.107299 |
|
||
| 5 6 2 2 | 4 2 1 1 | 13 20 | 1113 | 0.057075 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.193511
|
||
|
||
Printed all double excitations greater than 0.050532
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3939930972 10.7210975442
|
||
2 0.9511560618 25.8822730404
|
||
3 1.0067820118 27.3959321401
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.814280793853342
|
||
@@ 2 2 -108.257117829290792
|
||
@@ 2 3 -108.201491879211744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9189 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7837 % / 2.2974 %
|
||
|
||
||T1||/||T2|| : 5.6086
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.977815 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 1 2 2 | 4 7 | (-) 844 | -0.045025 |
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.063713 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.063153 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.082322 |
|
||
| 2 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.044715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.196895
|
||
|
||
|
||
Printed all double excitations greater than 0.035106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3086 %
|
||
|
||
Double Excitation Contribution (+/-): 2.0998 % / 5.5916 %
|
||
|
||
||T1||/||T2|| : 3.4643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.261222 |
|
||
| 2 1 | 1 3 | 5 | | 0.906386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.156746 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.118696 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.122496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.192155
|
||
|
||
|
||
Printed all double excitations greater than 0.055467
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8751 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5858 % / 1.5391 %
|
||
|
||
||T1||/||T2|| : 6.7869
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 7 | | 0.956945 |
|
||
| 2 1 | 1 3 | 5 | | -0.211646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.052268 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.029316 |
|
||
| 2 5 5 1 | 1 6 2 3 | 19 18 | (-) 1079 | 0.037848 |
|
||
| 6 6 1 2 | 2 1 1 1 | 2 19 | (+) 1082 | -0.037911 |
|
||
| 6 6 1 2 | 2 1 1 1 | 2 19 | (-) 1082 | 0.041028 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.197864
|
||
|
||
|
||
Printed all double excitations greater than 0.029154
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no.961
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4787096809 13.0263530517
|
||
2 0.9764980983 26.5718649336
|
||
3 1.0361372928 28.1947299693
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.729564210169585
|
||
@@ 3 2 -108.231775792744557
|
||
@@ 3 3 -108.172136598236165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.0877 %
|
||
|
||
Double Excitation Contribution : 14.9123 %
|
||
|
||
||T1||/||T2|| : 2.3887
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.913923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.091366 |
|
||
| 7 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.124049 |
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.184563 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.226264 |
|
||
| 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.095529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.184486
|
||
|
||
Printed all double excitations greater than 0.077233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5719 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.5005 %
|
||
|
||
Double Excitation Contribution : 16.4995 %
|
||
|
||
||T1||/||T2|| : 2.2496
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | 0.886779 |
|
||
| 7 5 | 1 2 | 16 | | -0.204372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.205372 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.229090 |
|
||
| 3 5 5 1 | 1 1 1 3 | 17 13 | 977 | -0.101074 |
|
||
| 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | -0.118002 |
|
||
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.082276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.182757
|
||
|
||
Printed all double excitations greater than 0.081239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6165 %
|
||
|
||
Double Excitation Contribution : 6.3835 %
|
||
|
||
||T1||/||T2|| : 3.8295
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | -0.958344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | 0.060886 |
|
||
| 7 6 1 2 | 1 2 3 1 | 7 20 | 1107 | 0.065844 |
|
||
| 5 6 3 2 | 3 2 1 1 | 13 20 | 1113 | 0.107299 |
|
||
| 5 6 3 2 | 6 2 1 1 | 16 20 | 1116 | 0.114816 |
|
||
| 8 7 2 3 | 1 1 1 1 | 10 22 | 1150 | -0.057074 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.193511
|
||
|
||
Printed all double excitations greater than 0.050531
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3939933145 10.7211034580
|
||
2 0.9511560708 25.8822732854
|
||
3 1.0067831664 27.3959635563
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.814280576525007
|
||
@@ 3 2 -108.257117820287561
|
||
@@ 3 3 -108.201490724688767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9190 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7837 % / 2.2974 %
|
||
|
||
||T1||/||T2|| : 5.6086
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.977815 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 1 1 2 | 1 7 | (-) 841 | -0.045025 |
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.082321 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.063712 |
|
||
| 3 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.044716 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.063153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.196895
|
||
|
||
|
||
Printed all double excitations greater than 0.035106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3086 %
|
||
|
||
Double Excitation Contribution (+/-): 2.0999 % / 5.5915 %
|
||
|
||
||T1||/||T2|| : 3.4643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | 0.261222 |
|
||
| 3 1 | 1 3 | 5 | | 0.906387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.122493 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.156746 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.118699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.192155
|
||
|
||
|
||
Printed all double excitations greater than 0.055467
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3960 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8752 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5853 % / 1.5395 %
|
||
|
||
||T1||/||T2|| : 6.7870
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 8 | | -0.956940 |
|
||
| 3 1 | 1 3 | 5 | | 0.211663 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.052265 |
|
||
| 5 6 3 2 | 3 2 1 1 | 13 20 | (-) 1113 | -0.041026 |
|
||
| 5 6 3 2 | 6 2 1 1 | 16 20 | (-) 1116 | -0.037846 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.029264 |
|
||
| 4 5 5 2 | 1 3 1 1 | 10 12 | (+) 1531 | -0.037909 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.197864
|
||
|
||
|
||
Printed all double excitations greater than 0.029153
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1386
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9471623018 25.7735973025
|
||
2 0.9553302470 25.9958583998
|
||
3 1.0702000583 29.1216249683
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.261111589295965
|
||
@@ 4 2 -108.252943644014195
|
||
@@ 4 3 -108.138073832746656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 48.1324 %
|
||
|
||
Double Excitation Contribution : 51.8676 %
|
||
|
||
||T1||/||T2|| : 0.9633
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.487294 |
|
||
| 3 2 | 1 1 | 4 | | -0.487308 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.370432 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.321371 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.370422 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.321362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.138755
|
||
|
||
Printed all double excitations greater than 0.144038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 48.7029 %
|
||
|
||
Double Excitation Contribution : 51.2971 %
|
||
|
||
||T1||/||T2|| : 0.9744
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.490361 |
|
||
| 3 2 | 1 1 | 4 | | -0.490341 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.345561 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.345563 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.345579 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.345577 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.139575
|
||
|
||
Printed all double excitations greater than 0.143244
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1216 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0002
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.683173 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.729235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9993
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2763
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9496864929 25.8422840381
|
||
2 0.9541662694 25.9641849556
|
||
3 1.0701996172 29.1216129636
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.258587398131240
|
||
@@ 4 2 -108.254107621705515
|
||
@@ 4 3 -108.138074273909368
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.5909 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5011 % / 16.9080 %
|
||
|
||
||T1||/||T2|| : 2.1781
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.639194 |
|
||
| 3 2 | 1 1 | 4 | | 0.639340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.212799 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.180284 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.212743 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.180242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.181759
|
||
|
||
|
||
Printed all double excitations greater than 0.083448
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9642 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.6988 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4993 % / 20.8019 %
|
||
|
||
||T1||/||T2|| : 1.9221
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.623517 |
|
||
| 3 2 | 1 1 | 4 | | 0.623150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.250551 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.184167 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.250679 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.184275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.177425
|
||
|
||
|
||
Printed all double excitations greater than 0.092306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1216 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0002 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.9998 %
|
||
|
||
||T1||/||T2|| : 0.0013
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.000567 |
|
||
| 2 3 | 2 1 | 7 | | -0.000683 |
|
||
| 3 2 | 1 1 | 4 | | 0.000568 |
|
||
| 3 2 | 2 1 | 5 | | 0.000684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.426008 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.567531 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.422711 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.563684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.000251
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1907
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2827525976 7.6940895691
|
||
2 0.4149358275 11.2909782255
|
||
3 0.6446322231 17.5413350969
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.925521293479562
|
||
@@ 5 2 -108.793338063527784
|
||
@@ 5 3 -108.563641667959871
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6561 %
|
||
|
||
Double Excitation Contribution : 2.3439 %
|
||
|
||
||T1||/||T2|| : 6.4547
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | -0.696016 |
|
||
| 7 3 | 1 1 | 22 | | 0.696016 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.037235 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.036452 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.036452 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.037235 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.042165 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.042165 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.197642
|
||
|
||
Printed all double excitations greater than 0.030620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2910 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0038 %
|
||
|
||
Double Excitation Contribution : 2.9962 %
|
||
|
||
||T1||/||T2|| : 5.6900
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | -0.554956 |
|
||
| 6 2 | 1 1 | 19 | | 0.563807 |
|
||
| 7 3 | 1 1 | 22 | | 0.563807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | -0.043706 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.055801 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.055801 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.037431 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.037431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.196981
|
||
|
||
Printed all double excitations greater than 0.034619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0986 %
|
||
|
||
Double Excitation Contribution : 5.9014 %
|
||
|
||
||T1||/||T2|| : 3.9931
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.836146 |
|
||
| 6 2 | 1 1 | 19 | | 0.297408 |
|
||
| 7 3 | 1 1 | 22 | | 0.297408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.058154 |
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.088088 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.107170 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.107170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
Printed all single excitations greater than 0.194009
|
||
|
||
Printed all double excitations greater than 0.048585
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3780
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1635675013 4.4508981208
|
||
2 0.2115658585 5.7569998613
|
||
3 0.4748434718 12.9211481497
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.044706389808070
|
||
@@ 5 2 -108.996708032560448
|
||
@@ 5 3 -108.733430419300007
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4921 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1786 % / 0.3292 %
|
||
|
||
||T1||/||T2|| : 13.9966
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | 0.698238 |
|
||
| 7 3 | 1 1 | 22 | | 0.698238 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.015168 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.015168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.199491
|
||
|
||
|
||
Printed all double excitations greater than 0.014253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4645 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1341 % / 0.4015 %
|
||
|
||
||T1||/||T2|| : 13.6286
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | 0.700627 |
|
||
| 7 3 | 1 1 | 22 | | -0.700627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.015481 |
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.015659 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.015659 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.015481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.199464
|
||
|
||
|
||
Printed all double excitations greater than 0.014636
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6367 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4526 % / 0.9107 %
|
||
|
||
||T1||/||T2|| : 8.5061
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.977031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.046243 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.046243 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.037473 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.037473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.198632
|
||
|
||
|
||
Printed all double excitations greater than 0.023352
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2477759428 6.7423263788
|
||
2 0.5599100595 15.2359277512
|
||
3 0.8044867940 21.8911992430
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.960497948213117
|
||
@@ 6 2 -108.648363831591126
|
||
@@ 6 3 -108.403787097072524
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5468 %
|
||
|
||
Double Excitation Contribution : 5.4532 %
|
||
|
||
||T1||/||T2|| : 4.1639
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.966727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.080229 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.128074 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.106048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.194470
|
||
|
||
Printed all double excitations greater than 0.046704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7762 %
|
||
|
||
Double Excitation Contribution : 2.2238 %
|
||
|
||
||T1||/||T2|| : 6.6308
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 10 | | 0.974010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.032983 |
|
||
| 1 1 5 2 | 4 4 1 1 | 28 10 | 334 | 0.038354 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.041225 |
|
||
| 5 4 1 3 | 2 1 3 1 | 14 12 | 388 | 0.032371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.197764
|
||
|
||
Printed all double excitations greater than 0.029825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.0904 %
|
||
|
||
Double Excitation Contribution : 15.9096 %
|
||
|
||
||T1||/||T2|| : 2.2990
|
||
|
||
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 | | 0.891946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.278087 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.184847 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.097533 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.183402
|
||
|
||
Printed all double excitations greater than 0.079774
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2076528047 5.6505202512
|
||
2 0.5063308829 13.7779641931
|
||
3 0.7783010039 21.1786476474
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.000621086349980
|
||
@@ 6 2 -108.701943008119613
|
||
@@ 6 3 -108.429972887186580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6505 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5420 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4623 % / 0.9957 %
|
||
|
||
||T1||/||T2|| : 8.2211
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.985524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.024544 |
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.029075 |
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.024610 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.040604 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.052058 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.040615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198537
|
||
|
||
|
||
Printed all double excitations greater than 0.024150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4099 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1314 % / 0.4587 %
|
||
|
||
||T1||/||T2|| : 12.9793
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 10 | | 0.972842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.018098 |
|
||
| 5 4 1 3 | 2 1 3 1 | 14 12 | (-) 388 | 0.015994 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.199409
|
||
|
||
|
||
Printed all double excitations greater than 0.015364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4060 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4065 % / 2.1875 %
|
||
|
||
||T1||/||T2|| : 6.1278
|
||
|
||
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 | | 0.960492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.038301 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.038935 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.090627 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.039936 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.047615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.197389
|
||
|
||
|
||
Printed all double excitations greater than 0.032212
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2477759428 6.7423263788
|
||
2 0.5599100595 15.2359277512
|
||
3 0.8044867940 21.8911992430
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.960497948213117
|
||
@@ 7 2 -108.648363831591126
|
||
@@ 7 3 -108.403787097072524
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5468 %
|
||
|
||
Double Excitation Contribution : 5.4532 %
|
||
|
||
||T1||/||T2|| : 4.1639
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.966727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.080229 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.128074 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.106048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.194470
|
||
|
||
Printed all double excitations greater than 0.046704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7762 %
|
||
|
||
Double Excitation Contribution : 2.2238 %
|
||
|
||
||T1||/||T2|| : 6.6308
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 11 | | 0.974010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.032983 |
|
||
| 5 1 1 3 | 3 5 3 1 | 15 12 | 389 | 0.038354 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.041225 |
|
||
| 1 1 5 3 | 5 3 1 1 | 29 10 | 335 | 0.032371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.197764
|
||
|
||
Printed all double excitations greater than 0.029825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.0904 %
|
||
|
||
Double Excitation Contribution : 15.9096 %
|
||
|
||
||T1||/||T2|| : 2.2990
|
||
|
||
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 | | 0.891946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.278087 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.184847 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.097533 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.183402
|
||
|
||
Printed all double excitations greater than 0.079774
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2076528047 5.6505202512
|
||
2 0.5063308829 13.7779641931
|
||
3 0.7783010039 21.1786476474
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.000621086349980
|
||
@@ 7 2 -108.701943008119613
|
||
@@ 7 3 -108.429972887186580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6505 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5420 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4623 % / 0.9957 %
|
||
|
||
||T1||/||T2|| : 8.2211
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.985524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.029075 |
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.024610 |
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.024544 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.040604 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.040615 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.052058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198537
|
||
|
||
|
||
Printed all double excitations greater than 0.024150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4099 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1314 % / 0.4587 %
|
||
|
||
||T1||/||T2|| : 12.9793
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 11 | | 0.972842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.018098 |
|
||
| 1 1 5 3 | 5 3 1 1 | 29 10 | (-) 335 | 0.015994 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.199409
|
||
|
||
|
||
Printed all double excitations greater than 0.015364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4060 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4065 % / 2.1875 %
|
||
|
||
||T1||/||T2|| : 6.1278
|
||
|
||
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 | | 0.960492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.038301 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.038935 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.039936 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.090627 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.047615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
|
||
Printed all single excitations greater than 0.197389
|
||
|
||
|
||
Printed all double excitations greater than 0.032212
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1378
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2551391462 6.9426893354
|
||
2 0.2827522457 7.6940799929
|
||
3 1.1387633462 30.9873269389
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.953134744818001
|
||
@@ 8 2 -108.925521645399186
|
||
@@ 8 3 -108.069510544815600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1662 %
|
||
|
||
Double Excitation Contribution : 1.8338 %
|
||
|
||
||T1||/||T2|| : 7.3165
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | -0.697232 |
|
||
| 7 2 | 1 1 | 4 | | 0.697234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.032685 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.031388 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.031382 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.032691 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
Printed all single excitations greater than 0.198158
|
||
|
||
Printed all double excitations greater than 0.027084
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6561 %
|
||
|
||
Double Excitation Contribution : 2.3439 %
|
||
|
||
||T1||/||T2|| : 6.4548
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | 0.695998 |
|
||
| 7 2 | 1 1 | 4 | | 0.696035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.035045 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.035038 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.042166 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.042159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.197642
|
||
|
||
Printed all double excitations greater than 0.030620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.9873 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8999 %
|
||
|
||
Double Excitation Contribution : 9.1001 %
|
||
|
||
||T1||/||T2|| : 3.1605
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 8 | | 0.670952 |
|
||
| 7 2 | 2 1 | 5 | | 0.670980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.101240 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.118595 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.118599 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.101234 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.067200 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.067200 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.190683
|
||
|
||
Printed all double excitations greater than 0.060333
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2745
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2115590475 5.7568145257
|
||
2 0.2501249401 6.8062458466
|
||
3 1.1305874151 30.7648485366
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.996714843521090
|
||
@@ 8 2 -108.958148950921839
|
||
@@ 8 3 -108.077686475911122
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4642 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1341 % / 0.4016 %
|
||
|
||
||T1||/||T2|| : 13.6253
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | 0.700624 |
|
||
| 7 2 | 1 1 | 4 | | 0.700628 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.016781 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.016780 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.199464
|
||
|
||
|
||
Printed all double excitations greater than 0.014639
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8062 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2750 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1618 % / 0.5632 %
|
||
|
||
||T1||/||T2|| : 11.7016
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | -0.701077 |
|
||
| 7 2 | 1 1 | 4 | | 0.701080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | -0.018852 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.018850 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.020893 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.020893 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.199274
|
||
|
||
|
||
Printed all double excitations greater than 0.017030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.7648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6853 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4217 % / 1.8930 %
|
||
|
||
||T1||/||T2|| : 6.4964
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 8 | | 0.694208 |
|
||
| 7 2 | 2 1 | 5 | | 0.694245 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | -0.045067 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | -0.053886 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | -0.053886 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | -0.045066 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.197672
|
||
|
||
|
||
Printed all double excitations greater than 0.030428
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 31
|
||
Number of t2 amplitudes : 1964
|
||
Total number of amplitudes in ccsd : 1995
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.2082738910600597
|
||
Iter. 1: Coupled cluster CCSD energy : -109.0828629323759316
|
||
Iter. 2: Coupled cluster CCSD energy : -109.1256375156831098
|
||
Iter. 3: Coupled cluster CCSD energy : -109.1313074080862719
|
||
Iter. 4: Coupled cluster CCSD energy : -109.1364814723705194
|
||
Iter. 5: Coupled cluster CCSD energy : -109.1374891669460254
|
||
Iter. 6: Coupled cluster CCSD energy : -109.1376881642928964
|
||
Iter. 7: Coupled cluster CCSD energy : -109.1377517773643149
|
||
Iter. 8: Coupled cluster CCSD energy : -109.1377583585010171
|
||
Iter. 9: Coupled cluster CCSD energy : -109.1377557698302070
|
||
Iter. 10: Coupled cluster CCSD energy : -109.1377563768570411
|
||
Iter. 11: Coupled cluster CCSD energy : -109.1377553947310730
|
||
Iter. 12: Coupled cluster CCSD energy : -109.1377556539423637
|
||
Iter. 13: Coupled cluster CCSD energy : -109.1377555768457341
|
||
Iter. 14: Coupled cluster CCSD energy : -109.1377555765575948
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.137755576558
|
||
Final 2-norm of the CC vector function: 9.20236655D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.7384464536
|
||
|
||
Total RSTAR energy: -109.2082738911
|
||
|
||
Total CCSD energy: -109.1377555766
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1995
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3703261818 10.0770880164
|
||
2 0.4370404274 11.8924749848
|
||
3 0.5148060304 14.0085846858
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.767429394741967
|
||
@@ 1 2 -108.700715149175551
|
||
@@ 1 3 -108.622949546196040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5510 %
|
||
|
||
Double Excitation Contribution : 99.4490 %
|
||
|
||
||T1||/||T2|| : 0.0744
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.045306 |
|
||
| 3 3 | 1 1 | 18 | | -0.045306 |
|
||
| 5 5 | 1 2 | 26 | | 0.029636 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.391248 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.391248 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.775372 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
Printed all single excitations greater than 0.014846
|
||
|
||
Printed all double excitations greater than 0.199448
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.284787 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.569580 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.284790 |
|
||
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.284787 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.569580 |
|
||
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.284789 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1025 %
|
||
|
||
Double Excitation Contribution : 99.8975 %
|
||
|
||
||T1||/||T2|| : 0.0320
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.021492 |
|
||
| 2 2 | 2 1 | 17 | | 0.006687 |
|
||
| 3 3 | 1 1 | 18 | | 0.021492 |
|
||
| 3 3 | 2 1 | 19 | | -0.006687 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.692996 |
|
||
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.692995 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.006404
|
||
|
||
Printed all double excitations greater than 0.199897
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3959
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3691197580 10.0442595553
|
||
2 0.5646704307 15.3654640411
|
||
3 0.5699548626 15.5092607487
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.768635818525368
|
||
@@ 1 2 -108.573085145883368
|
||
@@ 1 3 -108.567800713950149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1124 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0461 % / 99.8414 %
|
||
|
||
||T1||/||T2|| : 0.0336
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.023115 |
|
||
| 3 3 | 1 1 | 18 | | 0.023115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984971 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.006706
|
||
|
||
|
||
Printed all double excitations greater than 0.199888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3655 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.2566 %
|
||
|
||
Double Excitation Contribution (+/-): 8.7049 % / 86.0385 %
|
||
|
||
||T1||/||T2|| : 0.2355
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.155527 |
|
||
| 3 3 | 1 1 | 18 | | -0.155527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.888164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9150
|
||
|
||
|
||
Printed all single excitations greater than 0.045854
|
||
|
||
|
||
Printed all double excitations greater than 0.194672
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5093 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.8202 %
|
||
|
||
Double Excitation Contribution (+/-): 81.6440 % / 12.5358 %
|
||
|
||
||T1||/||T2|| : 0.2486
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.122597 |
|
||
| 3 3 | 1 1 | 18 | | 0.122597 |
|
||
| 5 5 | 1 2 | 26 | | 0.157090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.227645 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.227645 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.853706 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9419
|
||
|
||
|
||
Printed all single excitations greater than 0.048250
|
||
|
||
|
||
Printed all double excitations greater than 0.194093
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4181304076 11.3779071706
|
||
2 0.5414428017 14.7334081061
|
||
3 0.5733569491 15.6018362306
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.719625168975767
|
||
@@ 2 2 -108.596312774809746
|
||
@@ 2 3 -108.564398627485872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 45.3690 %
|
||
|
||
Double Excitation Contribution : 54.6310 %
|
||
|
||
||T1||/||T2|| : 0.9113
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.666339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.561986 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.186610 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.388593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.134713
|
||
|
||
Printed all double excitations greater than 0.147826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.9447 %
|
||
|
||
Double Excitation Contribution : 62.0553 %
|
||
|
||
||T1||/||T2|| : 0.7820
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.611851 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.160715 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.462529 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.548270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9564
|
||
|
||
Printed all single excitations greater than 0.123199
|
||
|
||
Printed all double excitations greater than 0.157550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.9305 %
|
||
|
||
Double Excitation Contribution : 82.0695 %
|
||
|
||
||T1||/||T2|| : 0.4674
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | -0.417859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.494645 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.205077 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.684510 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
Printed all single excitations greater than 0.084689
|
||
|
||
Printed all double excitations greater than 0.181184
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3791723491 10.3178044741
|
||
2 0.4296856516 11.6923413542
|
||
3 0.4785910009 13.0231236041
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.758583227421639
|
||
@@ 2 2 -108.708069924995854
|
||
@@ 2 3 -108.659164575686376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6576 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1094 % / 5.2330 %
|
||
|
||
||T1||/||T2|| : 4.2093
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.965650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 1 2 2 | 4 7 | (-) 844 | -0.048056 |
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.046918 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.144887 |
|
||
| 2 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.046733 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.119846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.194584
|
||
|
||
|
||
Printed all double excitations greater than 0.046227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6067 %
|
||
|
||
Double Excitation Contribution (+/-): 12.5321 % / 85.8613 %
|
||
|
||
||T1||/||T2|| : 0.1278
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 5 | | -0.096952 |
|
||
| 2 1 | 2 3 | 6 | | 0.025544 |
|
||
| 6 5 | 1 2 | 16 | | -0.067405 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.619286 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.346144 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.655924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
|
||
Printed all single excitations greater than 0.025351
|
||
|
||
|
||
Printed all double excitations greater than 0.198387
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2045 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1123 % / 99.6833 %
|
||
|
||
||T1||/||T2|| : 0.0453
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 9 | | -0.031973 |
|
||
| 4 3 | 1 1 | 12 | | -0.031974 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.492502 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.492500 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.492508 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.492502 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.009043
|
||
|
||
|
||
Printed all double excitations greater than 0.199795
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4181304081 11.3779071855
|
||
2 0.5414428347 14.7334090033
|
||
3 0.5733568922 15.6018346835
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.719625168426887
|
||
@@ 3 2 -108.596312741836471
|
||
@@ 3 3 -108.564398684341398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 45.3690 %
|
||
|
||
Double Excitation Contribution : 54.6310 %
|
||
|
||
||T1||/||T2|| : 0.9113
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.666339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.186608 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.561988 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.388591 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.134713
|
||
|
||
Printed all double excitations greater than 0.147826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.9447 %
|
||
|
||
Double Excitation Contribution : 62.0553 %
|
||
|
||
||T1||/||T2|| : 0.7820
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.611851 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.160790 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.548195 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.462604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9564
|
||
|
||
Printed all single excitations greater than 0.123199
|
||
|
||
Printed all double excitations greater than 0.157550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.9302 %
|
||
|
||
Double Excitation Contribution : 82.0698 %
|
||
|
||
||T1||/||T2|| : 0.4674
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.417856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.204941 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.494508 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.684649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
Printed all single excitations greater than 0.084688
|
||
|
||
Printed all double excitations greater than 0.181185
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3791723418 10.3178042735
|
||
2 0.4296856849 11.6923422607
|
||
3 0.4924050283 13.3990224119
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.758583234794244
|
||
@@ 3 2 -108.708069891680523
|
||
@@ 3 3 -108.645350548259216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6576 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1094 % / 5.2330 %
|
||
|
||
||T1||/||T2|| : 4.2093
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.965650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 1 1 2 | 1 7 | (-) 841 | -0.048056 |
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.144885 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.046919 |
|
||
| 3 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.046733 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.119847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.194584
|
||
|
||
|
||
Printed all double excitations greater than 0.046227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6066 %
|
||
|
||
Double Excitation Contribution (+/-): 12.5320 % / 85.8614 %
|
||
|
||
||T1||/||T2|| : 0.1278
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 5 | | -0.096951 |
|
||
| 3 1 | 2 3 | 6 | | 0.025545 |
|
||
| 7 5 | 1 2 | 16 | | -0.067401 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.619384 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.346143 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.655827 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
|
||
Printed all single excitations greater than 0.025350
|
||
|
||
|
||
Printed all double excitations greater than 0.198387
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.7581 %
|
||
|
||
Double Excitation Contribution (+/-): 36.2852 % / 43.9566 %
|
||
|
||
||T1||/||T2|| : 0.4962
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.440242 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.500221 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.592536 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.401856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.088900
|
||
|
||
|
||
Printed all double excitations greater than 0.179156
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1386
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4370403796 11.8924736844
|
||
2 0.5148060295 14.0085846615
|
||
3 0.5260527419 14.3146232747
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.700715196962349
|
||
@@ 4 2 -108.622949547089632
|
||
@@ 4 3 -108.611702834652334
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.494814 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.494813 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.494813 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.494814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0520 %
|
||
|
||
Double Excitation Contribution : 99.9480 %
|
||
|
||
||T1||/||T2|| : 0.0228
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.015305 |
|
||
| 2 3 | 2 1 | 7 | | 0.004763 |
|
||
| 3 2 | 1 1 | 4 | | -0.015305 |
|
||
| 3 2 | 2 1 | 5 | | 0.004763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.518932 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.468282 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.518933 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.468283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
Printed all single excitations greater than 0.004561
|
||
|
||
Printed all double excitations greater than 0.199948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1590 %
|
||
|
||
Double Excitation Contribution : 97.8410 %
|
||
|
||
||T1||/||T2|| : 0.1485
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.099247 |
|
||
| 2 3 | 2 1 | 7 | | 0.030338 |
|
||
| 3 2 | 1 1 | 4 | | -0.099247 |
|
||
| 3 2 | 2 1 | 5 | | 0.030338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.229289 |
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.440581 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.483735 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.440581 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.483736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.029387
|
||
|
||
Printed all double excitations greater than 0.197829
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2763
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3691197701 10.0442598827
|
||
2 0.4287069479 11.6657094728
|
||
3 0.5406812188 14.7126843787
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.768635806494032
|
||
@@ 4 2 -108.709048628655353
|
||
@@ 4 3 -108.597074357800977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1124 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0461 % / 99.8414 %
|
||
|
||
||T1||/||T2|| : 0.0336
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.023115 |
|
||
| 3 2 | 1 1 | 4 | | 0.023115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.495245 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.489726 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.495245 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.489726 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.006706
|
||
|
||
|
||
Printed all double excitations greater than 0.199888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6657 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3979 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1113 % / 99.4908 %
|
||
|
||
||T1||/||T2|| : 0.0632
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.043408 |
|
||
| 3 2 | 1 1 | 4 | | 0.043408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.499497 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.483099 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.499497 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.483099 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.012616
|
||
|
||
|
||
Printed all double excitations greater than 0.199602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7127 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.2823 %
|
||
|
||
Double Excitation Contribution (+/-): 5.1037 % / 90.6140 %
|
||
|
||
||T1||/||T2|| : 0.2115
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.139114 |
|
||
| 2 3 | 2 1 | 7 | | -0.045375 |
|
||
| 3 2 | 1 1 | 4 | | -0.139114 |
|
||
| 3 2 | 2 1 | 5 | | 0.045375 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.523675 |
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.374424 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.376850 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.374424 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.376850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9389
|
||
|
||
|
||
Printed all single excitations greater than 0.041388
|
||
|
||
|
||
Printed all double excitations greater than 0.195671
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1907
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2388773639 6.5001837277
|
||
2 0.3986096806 10.8467211698
|
||
3 0.6803248396 18.5125805977
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.898878212673665
|
||
@@ 5 2 -108.739145895912330
|
||
@@ 5 3 -108.457430736965478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1104 %
|
||
|
||
Double Excitation Contribution : 3.8896 %
|
||
|
||
||T1||/||T2|| : 4.9709
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | -0.689875 |
|
||
| 7 3 | 1 1 | 22 | | 0.689875 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.066429 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040271 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040271 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.066429 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.059378 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.047768 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.059378 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.047768 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
Printed all single excitations greater than 0.196072
|
||
|
||
Printed all double excitations greater than 0.039444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3176 %
|
||
|
||
Double Excitation Contribution : 3.6824 %
|
||
|
||
||T1||/||T2|| : 5.1143
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | -0.598933 |
|
||
| 6 2 | 1 1 | 19 | | 0.535150 |
|
||
| 7 3 | 1 1 | 22 | | 0.535150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | -0.050004 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.047747 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.047747 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.053244 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.053244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.196283
|
||
|
||
Printed all double excitations greater than 0.038379
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5126 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3531 %
|
||
|
||
Double Excitation Contribution : 7.6469 %
|
||
|
||
||T1||/||T2|| : 3.4752
|
||
|
||
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 | | 0.216916 |
|
||
| 5 1 | 1 3 | 13 | | 0.766956 |
|
||
| 6 2 | 1 1 | 19 | | 0.342762 |
|
||
| 7 3 | 1 1 | 22 | | 0.342762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.082916 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.096272 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.096272 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.071404 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.083372 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.071404 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.083372 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9590
|
||
|
||
Printed all single excitations greater than 0.192201
|
||
|
||
Printed all double excitations greater than 0.055306
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3780
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
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 0.0990743145 2.6959492364
|
||
2 0.1645137096 4.4766457584
|
||
3 0.4507831038 12.2664322317
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.038681262086541
|
||
@@ 5 2 -108.973241867005385
|
||
@@ 5 3 -108.686972472800349
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5046 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1415 % / 0.3539 %
|
||
|
||
||T1||/||T2|| : 14.1719
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | 0.697900 |
|
||
| 7 3 | 1 1 | 22 | | 0.697900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014413 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.014413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.199504
|
||
|
||
|
||
Printed all double excitations greater than 0.014077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4766 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4344 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0763 % / 0.4893 %
|
||
|
||
||T1||/||T2|| : 13.2586
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | 0.700361 |
|
||
| 7 3 | 1 1 | 22 | | -0.700361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.019413 |
|
||
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.019413 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015074 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.015074 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.199434
|
||
|
||
|
||
Printed all double excitations greater than 0.015042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2664 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6950 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1917 % / 1.1132 %
|
||
|
||
||T1||/||T2|| : 8.6966
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.972770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.040559 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.040559 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.028581 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.028581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.198691
|
||
|
||
|
||
Printed all double excitations greater than 0.022847
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2305267441 6.2729518052
|
||
2 0.5129847648 13.9590255284
|
||
3 0.6752722984 18.3750939573
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.907228832427919
|
||
@@ 6 2 -108.624770811771626
|
||
@@ 6 3 -108.462483278187946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3772 %
|
||
|
||
Double Excitation Contribution : 5.6228 %
|
||
|
||
||T1||/||T2|| : 4.0969
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.965946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.069842 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.140489 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.081964 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.056501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.194296
|
||
|
||
Printed all double excitations greater than 0.047425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6878 %
|
||
|
||
Double Excitation Contribution : 4.3122 %
|
||
|
||
||T1||/||T2|| : 4.7106
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 10 | | 0.958770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.042844 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.093420 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.056936 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.195640
|
||
|
||
Printed all double excitations greater than 0.041532
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 47.4440 %
|
||
|
||
Double Excitation Contribution : 52.5560 %
|
||
|
||
||T1||/||T2|| : 0.9501
|
||
|
||
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 | | 0.656020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.538293 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.187752 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.388559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
Printed all single excitations greater than 0.137759
|
||
|
||
Printed all double excitations greater than 0.144991
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1840241288 5.0075512715
|
||
2 0.4591137924 12.4931218009
|
||
3 0.6679659121 18.1762770720
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.953731447799385
|
||
@@ 6 2 -108.678641784163361
|
||
@@ 6 3 -108.469789664505910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8199 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1888 % / 0.9913 %
|
||
|
||
||T1||/||T2|| : 9.1511
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.986857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.024933 |
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.021770 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.032640 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.049159 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.022550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198816
|
||
|
||
|
||
Printed all double excitations greater than 0.021726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0982 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0991 % / 0.8028 %
|
||
|
||
||T1||/||T2|| : 10.4826
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 10 | | 0.970793 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.019230 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.034250 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.019990 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.028107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
|
||
Printed all single excitations greater than 0.199096
|
||
|
||
|
||
Printed all double excitations greater than 0.018993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 51.0759 %
|
||
|
||
Double Excitation Contribution (+/-): 5.0726 % / 43.8515 %
|
||
|
||
||T1||/||T2|| : 1.0218
|
||
|
||
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 | | 0.697473 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.360786 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.215885 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.512921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.142935
|
||
|
||
|
||
Printed all double excitations greater than 0.139892
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2305267441 6.2729518052
|
||
2 0.5129847648 13.9590255284
|
||
3 0.6752722984 18.3750939573
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.907228832427919
|
||
@@ 7 2 -108.624770811771626
|
||
@@ 7 3 -108.462483278187946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3772 %
|
||
|
||
Double Excitation Contribution : 5.6228 %
|
||
|
||
||T1||/||T2|| : 4.0969
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.965946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.069842 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.140489 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.081964 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.056501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.194296
|
||
|
||
Printed all double excitations greater than 0.047425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6878 %
|
||
|
||
Double Excitation Contribution : 4.3122 %
|
||
|
||
||T1||/||T2|| : 4.7106
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 11 | | 0.958770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.042844 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.093420 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.056936 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.195640
|
||
|
||
Printed all double excitations greater than 0.041532
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 47.4440 %
|
||
|
||
Double Excitation Contribution : 52.5560 %
|
||
|
||
||T1||/||T2|| : 0.9501
|
||
|
||
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 | | 0.656020 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.538293 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.187752 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.388559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
Printed all single excitations greater than 0.137759
|
||
|
||
Printed all double excitations greater than 0.144991
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1840241288 5.0075512715
|
||
2 0.4591137924 12.4931218009
|
||
3 0.6679659121 18.1762770720
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.953731447799385
|
||
@@ 7 2 -108.678641784163361
|
||
@@ 7 3 -108.469789664505910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8199 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1888 % / 0.9913 %
|
||
|
||
||T1||/||T2|| : 9.1511
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.986857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.021770 |
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.024933 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.032640 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.022550 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.049159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198816
|
||
|
||
|
||
Printed all double excitations greater than 0.021726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0982 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0991 % / 0.8028 %
|
||
|
||
||T1||/||T2|| : 10.4826
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 11 | | 0.970793 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.019230 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.034250 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.019990 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.028107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
|
||
Printed all single excitations greater than 0.199096
|
||
|
||
|
||
Printed all double excitations greater than 0.018993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 51.0759 %
|
||
|
||
Double Excitation Contribution (+/-): 5.0726 % / 43.8515 %
|
||
|
||
||T1||/||T2|| : 1.0218
|
||
|
||
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 | | 0.697473 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.360786 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.215885 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.512921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.142935
|
||
|
||
|
||
Printed all double excitations greater than 0.139892
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1378
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2177757449 5.9259794657
|
||
2 0.2388774180 6.5001851998
|
||
3 0.9714602942 26.4347793089
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.919979831672279
|
||
@@ 8 2 -108.898878158574206
|
||
@@ 8 3 -108.166295282405528
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9260 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5265 %
|
||
|
||
Double Excitation Contribution : 2.4735 %
|
||
|
||
||T1||/||T2|| : 6.2792
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | -0.694582 |
|
||
| 7 2 | 1 1 | 4 | | 0.694582 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.034167 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.032058 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.032058 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.034167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.197511
|
||
|
||
Printed all double excitations greater than 0.031455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1103 %
|
||
|
||
Double Excitation Contribution : 3.8897 %
|
||
|
||
||T1||/||T2|| : 4.9708
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | 0.689875 |
|
||
| 7 2 | 1 1 | 4 | | 0.689874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.039854 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.039854 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.059375 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.047791 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.059375 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.047790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.196072
|
||
|
||
Printed all double excitations greater than 0.039445
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5801 %
|
||
|
||
Double Excitation Contribution : 99.4199 %
|
||
|
||
||T1||/||T2|| : 0.0764
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | 0.023227 |
|
||
| 7 2 | 1 1 | 4 | | 0.023221 |
|
||
| 8 1 | 1 3 | 3 | | 0.066668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.651500 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.651673 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9245
|
||
|
||
Printed all single excitations greater than 0.015233
|
||
|
||
Printed all double excitations greater than 0.199419
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2745
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1645134770 4.4766394312
|
||
2 0.2015707256 5.4850184585
|
||
3 0.7408425381 20.1593509438
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.973242099527994
|
||
@@ 8 2 -108.936184851005066
|
||
@@ 8 3 -108.396913038440246
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4766 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4344 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0763 % / 0.4893 %
|
||
|
||
||T1||/||T2|| : 13.2585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | 0.700365 |
|
||
| 7 2 | 1 1 | 4 | | 0.700357 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.015411 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.015410 |
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.015070 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.015071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.199434
|
||
|
||
|
||
Printed all double excitations greater than 0.015042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0342 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0935 % / 0.8723 %
|
||
|
||
||T1||/||T2|| : 10.1264
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | -0.699872 |
|
||
| 7 2 | 1 1 | 4 | | 0.699873 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.029586 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.023634 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.029586 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.023635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.199032
|
||
|
||
|
||
Printed all double excitations greater than 0.019655
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1594 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4414 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3576 % / 98.2010 %
|
||
|
||
||T1||/||T2|| : 0.1209
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 11 | | 0.047457 |
|
||
| 8 1 | 1 3 | 3 | | -0.109127 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.689745 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.689750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.024012
|
||
|
||
|
||
Printed all double excitations greater than 0.198553
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 31
|
||
Number of t2 amplitudes : 1964
|
||
Total number of amplitudes in ccsd : 1995
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.1377555765575948
|
||
Iter. 1: Coupled cluster CC3 energy : -109.1743969136025214
|
||
Iter. 2: Coupled cluster CC3 energy : -109.1652410542204166
|
||
Iter. 3: Coupled cluster CC3 energy : -109.1665690689822981
|
||
Iter. 4: Coupled cluster CC3 energy : -109.1669536234513913
|
||
Iter. 5: Coupled cluster CC3 energy : -109.1671366180950713
|
||
Iter. 6: Coupled cluster CC3 energy : -109.1672191277204575
|
||
Iter. 7: Coupled cluster CC3 energy : -109.1672506092437800
|
||
Iter. 8: Coupled cluster CC3 energy : -109.1672529176207718
|
||
Iter. 9: Coupled cluster CC3 energy : -109.1672532361249068
|
||
Iter. 10: Coupled cluster CC3 energy : -109.1672531759202656
|
||
Iter. 11: Coupled cluster CC3 energy : -109.1672533153153068
|
||
Iter. 12: Coupled cluster CC3 energy : -109.1672533378723671
|
||
Iter. 13: Coupled cluster CC3 energy : -109.1672533694794822
|
||
Iter. 14: Coupled cluster CC3 energy : -109.1672533788286046
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.167253378829
|
||
Final 2-norm of the CC vector function: 5.03560740D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.7384464536
|
||
|
||
Total RSTAR energy: -109.1377555766
|
||
|
||
Total CC3 energy: -109.1672533788
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1995
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.514806
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3084492695 8.3933315812
|
||
2 0.3847325205 10.4691044346
|
||
3 0.4455978447 12.1253341549
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.858804109343893
|
||
@@ 1 2 -108.782520858283490
|
||
@@ 1 3 -108.721655534140254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4005 %
|
||
|
||
Double Excitation Contribution : 99.5995 %
|
||
|
||
||T1||/||T2|| : 0.0634
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.040224 |
|
||
| 3 3 | 1 1 | 18 | | -0.040224 |
|
||
| 5 5 | 1 2 | 26 | | 0.016482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.389686 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.389686 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.775591 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
Printed all single excitations greater than 0.012658
|
||
|
||
Printed all double excitations greater than 0.199599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.284738 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.569477 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.284738 |
|
||
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.284739 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.569477 |
|
||
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.284739 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0752 %
|
||
|
||
Double Excitation Contribution : 99.9248 %
|
||
|
||
||T1||/||T2|| : 0.0274
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 3 | 13 | | -0.010554 |
|
||
| 2 2 | 1 1 | 16 | | 0.016515 |
|
||
| 2 2 | 2 1 | 17 | | -0.006379 |
|
||
| 3 3 | 1 1 | 18 | | -0.016515 |
|
||
| 3 3 | 2 1 | 19 | | 0.006379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.204830 |
|
||
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.204830 |
|
||
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.630923 |
|
||
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.630923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9385
|
||
|
||
Printed all single excitations greater than 0.005486
|
||
|
||
Printed all double excitations greater than 0.199925
|
||
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= 0.445598
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.310222 8.441568
|
||
2 0.386303 10.511849
|
||
3 0.447984 12.190253
|
||
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= 0.447984
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.310164 8.439990
|
||
2 0.386250 10.510408
|
||
3 0.447905 12.188122
|
||
|
||
Converged root to diff. 0.000078 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.719348107373477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4050 %
|
||
|
||
Double Excitation Contribution : 99.5950 %
|
||
|
||
||T1||/||T2|| : 0.0638
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.040402 |
|
||
| 3 3 | 1 1 | 18 | | -0.040402 |
|
||
| 5 5 | 1 2 | 26 | | 0.016918 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.389736 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.389736 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.775516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
Printed all single excitations greater than 0.012727
|
||
|
||
Printed all double excitations greater than 0.199595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.284743 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.569475 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.284743 |
|
||
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.284740 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.569467 |
|
||
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.284740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1881 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0701 %
|
||
|
||
Double Excitation Contribution : 99.9299 %
|
||
|
||
||T1||/||T2|| : 0.0265
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 3 | 13 | | -0.010074 |
|
||
| 2 2 | 1 1 | 16 | | 0.015973 |
|
||
| 2 2 | 2 1 | 17 | | -0.006113 |
|
||
| 3 3 | 1 1 | 18 | | -0.015973 |
|
||
| 3 3 | 2 1 | 19 | | 0.006113 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.635780 |
|
||
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.635780 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8995
|
||
|
||
Printed all single excitations greater than 0.005295
|
||
|
||
Printed all double excitations greater than 0.199930
|
||
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= 0.386250
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311679 8.481225
|
||
2 0.387596 10.547026
|
||
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= 0.387596
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311648 8.480367
|
||
2 0.387567 10.546242
|
||
|
||
Converged root to diff. 0.000029 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.779686100536736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4804 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4086 %
|
||
|
||
Double Excitation Contribution : 99.5914 %
|
||
|
||
||T1||/||T2|| : 0.0640
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.040551 |
|
||
| 3 3 | 1 1 | 18 | | -0.040551 |
|
||
| 5 5 | 1 2 | 26 | | 0.017234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.389771 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.389771 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.775457 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
Printed all single excitations greater than 0.012784
|
||
|
||
Printed all double excitations greater than 0.199591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5462 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.284743 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.569474 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.284743 |
|
||
| 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.284740 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.569467 |
|
||
| 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.284740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.311648
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.313437 8.529064
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.313437
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.313397 8.527975
|
||
|
||
Converged root to diff. 0.000040 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.853856049388853
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4129 %
|
||
|
||
Double Excitation Contribution : 99.5871 %
|
||
|
||
||T1||/||T2|| : 0.0644
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.040722 |
|
||
| 3 3 | 1 1 | 18 | | -0.040722 |
|
||
| 5 5 | 1 2 | 26 | | 0.017672 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.389825 |
|
||
| 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.389825 |
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.775380 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
Printed all single excitations greater than 0.012852
|
||
|
||
Printed all double excitations greater than 0.199587
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3959
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.569955
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3096192067 8.4251671935
|
||
2 0.4902224837 13.3396323526
|
||
3 0.4906547861 13.3513958989
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.857634172083181
|
||
@@ 1 2 -108.677030895119699
|
||
@@ 1 3 -108.676598592733541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1053 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0456 % / 99.8491 %
|
||
|
||
||T1||/||T2|| : 0.0325
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.022449 |
|
||
| 3 3 | 1 1 | 18 | | 0.022449 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.006489
|
||
|
||
|
||
Printed all double excitations greater than 0.199895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3396 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3220 %
|
||
|
||
Double Excitation Contribution (+/-): 9.3128 % / 88.3652 %
|
||
|
||
||T1||/||T2|| : 0.1542
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.101059 |
|
||
| 2 2 | 2 1 | 17 | | -0.036911 |
|
||
| 3 3 | 1 1 | 18 | | -0.101059 |
|
||
| 3 3 | 2 1 | 19 | | 0.036911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.899700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9125
|
||
|
||
|
||
Printed all single excitations greater than 0.030476
|
||
|
||
|
||
Printed all double excitations greater than 0.197664
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.5130 %
|
||
|
||
Double Excitation Contribution (+/-): 83.8467 % / 13.6403 %
|
||
|
||
||T1||/||T2|| : 0.1606
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.063321 |
|
||
| 3 3 | 1 1 | 18 | | 0.063321 |
|
||
| 5 5 | 1 2 | 26 | | 0.122748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.199421 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.238601 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | -0.199421 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.238601 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.861438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
|
||
Printed all single excitations greater than 0.031705
|
||
|
||
|
||
Printed all double excitations greater than 0.197471
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.490655
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311651 8.480465
|
||
2 0.492860 13.411398
|
||
3 0.493493 13.428623
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.493493
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311580 8.478529
|
||
2 0.492768 13.408907
|
||
3 0.493394 13.425937
|
||
|
||
Converged root to diff. 0.000099 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.673859259043979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1055 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0456 % / 99.8489 %
|
||
|
||
||T1||/||T2|| : 0.0325
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.022475 |
|
||
| 3 3 | 1 1 | 18 | | 0.022475 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984844 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.006496
|
||
|
||
|
||
Printed all double excitations greater than 0.199894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4089 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4034 %
|
||
|
||
Double Excitation Contribution (+/-): 9.2903 % / 88.3063 %
|
||
|
||
||T1||/||T2|| : 0.1569
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.102968 |
|
||
| 2 2 | 2 1 | 17 | | -0.037144 |
|
||
| 3 3 | 1 1 | 18 | | -0.102968 |
|
||
| 3 3 | 2 1 | 19 | | 0.037144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.899445 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9127
|
||
|
||
|
||
Printed all single excitations greater than 0.031006
|
||
|
||
|
||
Printed all double excitations greater than 0.197582
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.5825 %
|
||
|
||
Double Excitation Contribution (+/-): 83.7994 % / 13.6181 %
|
||
|
||
||T1||/||T2|| : 0.1628
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.065242 |
|
||
| 3 3 | 1 1 | 18 | | 0.065242 |
|
||
| 5 5 | 1 2 | 26 | | 0.123429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.199285 |
|
||
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.238428 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | -0.199285 |
|
||
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.238428 |
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.861261 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
|
||
Printed all single excitations greater than 0.032140
|
||
|
||
|
||
Printed all double excitations greater than 0.197401
|
||
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= 0.492768
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311598 8.479023
|
||
2 0.492790 13.409496
|
||
|
||
Converged root to diff. -0.000022 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.674463464025877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1055 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0456 % / 99.8489 %
|
||
|
||
||T1||/||T2|| : 0.0325
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.022475 |
|
||
| 3 3 | 1 1 | 18 | | 0.022475 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984844 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.006497
|
||
|
||
|
||
Printed all double excitations greater than 0.199894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4034 %
|
||
|
||
Double Excitation Contribution (+/-): 9.2903 % / 88.3063 %
|
||
|
||
||T1||/||T2|| : 0.1569
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | 0.102967 |
|
||
| 2 2 | 2 1 | 17 | | -0.037144 |
|
||
| 3 3 | 1 1 | 18 | | -0.102967 |
|
||
| 3 3 | 2 1 | 19 | | 0.037144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.899445 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9127
|
||
|
||
|
||
Printed all single excitations greater than 0.031006
|
||
|
||
|
||
Printed all double excitations greater than 0.197582
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.311598
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.315872 8.595325
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.315872
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.315777 8.592722
|
||
|
||
Converged root to diff. 0.000096 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.851476645462569
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5927 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1061 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0455 % / 99.8484 %
|
||
|
||
||T1||/||T2|| : 0.0326
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 16 | | -0.022538 |
|
||
| 3 3 | 1 1 | 18 | | 0.022538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.006514
|
||
|
||
|
||
Printed all double excitations greater than 0.199894
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.573357
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3565085791 9.7010919197
|
||
2 0.4316844044 11.7467301863
|
||
3 0.4752890998 12.9332743063
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.810744799739282
|
||
@@ 2 2 -108.735568974403606
|
||
@@ 2 3 -108.691964278998412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7011 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.0740 %
|
||
|
||
Double Excitation Contribution : 79.9260 %
|
||
|
||
||T1||/||T2|| : 0.5012
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.441054 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.662608 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.213360 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.521398 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.089608
|
||
|
||
Printed all double excitations greater than 0.178803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0252 %
|
||
|
||
Double Excitation Contribution : 99.9748 %
|
||
|
||
||T1||/||T2|| : 0.0159
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 9 | | -0.011219 |
|
||
| 4 3 | 1 1 | 12 | | -0.011219 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.493850 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.493849 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.493850 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.493849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
Printed all single excitations greater than 0.003173
|
||
|
||
Printed all double excitations greater than 0.199975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.7590 %
|
||
|
||
Double Excitation Contribution : 90.2410 %
|
||
|
||
||T1||/||T2|| : 0.3289
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.308160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.326115 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.793605 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.340668 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
Printed all single excitations greater than 0.062479
|
||
|
||
Printed all double excitations greater than 0.189991
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.475289
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.359853 9.792103
|
||
2 0.435337 11.846131
|
||
3 0.478702 13.026156
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.478702
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.359744 9.789131
|
||
2 0.435215 11.842793
|
||
3 0.478590 13.023098
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.478590
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.359748 9.789236
|
||
2 0.435219 11.842903
|
||
3 0.478594 13.023194
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.688659796912077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.8430 %
|
||
|
||
Double Excitation Contribution : 79.1570 %
|
||
|
||
||T1||/||T2|| : 0.5131
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.449564 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.659963 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.212486 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.517855 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.091308
|
||
|
||
Printed all double excitations greater than 0.177940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0254 %
|
||
|
||
Double Excitation Contribution : 99.9746 %
|
||
|
||
||T1||/||T2|| : 0.0159
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 9 | | -0.011270 |
|
||
| 4 3 | 1 1 | 12 | | -0.011270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.493774 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.493774 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.493774 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.493774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
Printed all single excitations greater than 0.003188
|
||
|
||
Printed all double excitations greater than 0.199975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.7949 %
|
||
|
||
Double Excitation Contribution : 89.2051 %
|
||
|
||
||T1||/||T2|| : 0.3479
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.324390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.313660 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.788052 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.348886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.065711
|
||
|
||
Printed all double excitations greater than 0.188897
|
||
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= 0.435219
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.361134 9.826944
|
||
2 0.436749 11.884535
|
||
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= 0.436749
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.361086 9.825658
|
||
2 0.436695 11.883087
|
||
|
||
Converged root to diff. 0.000053 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.730557961526358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.1603 %
|
||
|
||
Double Excitation Contribution : 78.8397 %
|
||
|
||
||T1||/||T2|| : 0.5181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.453027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.658882 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.212126 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.516373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.092001
|
||
|
||
Printed all double excitations greater than 0.177583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0255 %
|
||
|
||
Double Excitation Contribution : 99.9745 %
|
||
|
||
||T1||/||T2|| : 0.0160
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 9 | | -0.011290 |
|
||
| 4 3 | 1 1 | 12 | | -0.011290 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.493745 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.493745 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.493745 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.493745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
Printed all single excitations greater than 0.003193
|
||
|
||
Printed all double excitations greater than 0.199975
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.361086
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.363382 9.888124
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.363382
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.363315 9.886304
|
||
|
||
Converged root to diff. 0.000067 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.803938373650013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.7070 %
|
||
|
||
Double Excitation Contribution : 78.2930 %
|
||
|
||
||T1||/||T2|| : 0.5265
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.458934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.657021 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.211533 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.513774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.093182
|
||
|
||
Printed all double excitations greater than 0.176967
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.478591
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3449133151 9.3855687355
|
||
2 0.3580114284 9.7419865288
|
||
3 0.3998817843 10.8813368709
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.822340063757196
|
||
@@ 2 2 -108.809241950464042
|
||
@@ 2 3 -108.767371594536428
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.6815 %
|
||
|
||
Double Excitation Contribution (+/-): 6.9149 % / 73.4035 %
|
||
|
||
||T1||/||T2|| : 0.4950
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.432990 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.502590 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.255218 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.660637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
|
||
Printed all single excitations greater than 0.088728
|
||
|
||
|
||
Printed all double excitations greater than 0.179241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 63.4626 %
|
||
|
||
Double Excitation Contribution (+/-): 11.4862 % / 25.0512 %
|
||
|
||
||T1||/||T2|| : 1.3179
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.789955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.320284 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.333120 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.362010 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.159327
|
||
|
||
|
||
Printed all double excitations greater than 0.120892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1469 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1127 % / 99.7404 %
|
||
|
||
||T1||/||T2|| : 0.0384
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 9 | | -0.027101 |
|
||
| 4 3 | 1 1 | 12 | | -0.027101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.493799 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.493799 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.493799 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.493799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.007665
|
||
|
||
|
||
Printed all double excitations greater than 0.199853
|
||
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= 0.399882
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347638 9.459716
|
||
2 0.360137 9.799821
|
||
3 0.402792 10.960514
|
||
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= 0.402792
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347543 9.457128
|
||
2 0.360061 9.797763
|
||
3 0.402687 10.957673
|
||
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= 0.402687
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347546 9.457220
|
||
2 0.360062 9.797794
|
||
3 0.402691 10.957774
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.764562566315931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.7336 %
|
||
|
||
Double Excitation Contribution (+/-): 6.4680 % / 71.7984 %
|
||
|
||
||T1||/||T2|| : 0.5270
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.455906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.491250 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.246608 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.656401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
|
||
Printed all single excitations greater than 0.093239
|
||
|
||
|
||
Printed all double excitations greater than 0.176937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7978 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 63.4526 %
|
||
|
||
Double Excitation Contribution (+/-): 11.2937 % / 25.2537 %
|
||
|
||
||T1||/||T2|| : 1.3176
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.789773 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.335225 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.330243 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.350566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.159314
|
||
|
||
|
||
Printed all double excitations greater than 0.120909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1481 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1125 % / 99.7393 %
|
||
|
||
||T1||/||T2|| : 0.0385
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 9 | | -0.027216 |
|
||
| 4 3 | 1 1 | 12 | | -0.027216 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.493778 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.493777 |
|
||
| 8 7 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.493778 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.493778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.007698
|
||
|
||
|
||
Printed all double excitations greater than 0.199852
|
||
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= 0.360062
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.348941 9.495159
|
||
2 0.361140 9.827128
|
||
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= 0.361140
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.348907 9.494249
|
||
2 0.361129 9.826825
|
||
|
||
Converged root to diff. 0.000011 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.806124208935344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.9832 %
|
||
|
||
Double Excitation Contribution (+/-): 6.2135 % / 70.8033 %
|
||
|
||
||T1||/||T2|| : 0.5463
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.469320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.484450 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.241565 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.653512 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
|
||
Printed all single excitations greater than 0.095882
|
||
|
||
|
||
Printed all double excitations greater than 0.175518
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 63.3248 %
|
||
|
||
Double Excitation Contribution (+/-): 11.2097 % / 25.4655 %
|
||
|
||
||T1||/||T2|| : 1.3140
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.788907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.343289 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.328976 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.344418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.159154
|
||
|
||
|
||
Printed all double excitations greater than 0.121120
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.348907
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349299 9.504900
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.349299
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349287 9.504583
|
||
|
||
Converged root to diff. 0.000012 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.817966366833772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.3643 %
|
||
|
||
Double Excitation Contribution (+/-): 6.1392 % / 70.4965 %
|
||
|
||
||T1||/||T2|| : 0.5522
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 16 | | 0.473334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.482374 |
|
||
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.240074 |
|
||
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.652593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
|
||
Printed all single excitations greater than 0.096673
|
||
|
||
|
||
Printed all double excitations greater than 0.175084
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1638
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.573357
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3565084689 9.7010889212
|
||
2 0.4752891625 12.9332760111
|
||
3 0.5150016795 14.0139085702
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.810744909935451
|
||
@@ 3 2 -108.691964216347358
|
||
@@ 3 3 -108.652251699307556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7011 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.0740 %
|
||
|
||
Double Excitation Contribution : 79.9260 %
|
||
|
||
||T1||/||T2|| : 0.5012
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.441054 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.213360 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.662608 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.521398 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.089608
|
||
|
||
Printed all double excitations greater than 0.178803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.7588 %
|
||
|
||
Double Excitation Contribution : 90.2412 %
|
||
|
||
||T1||/||T2|| : 0.3288
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.308158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.326112 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.340664 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.793609 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
Printed all single excitations greater than 0.062478
|
||
|
||
Printed all double excitations greater than 0.189991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 61.7913 %
|
||
|
||
Double Excitation Contribution : 38.2087 %
|
||
|
||
||T1||/||T2|| : 1.2717
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.780223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.182282 |
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.288293 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.222254 |
|
||
| 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | -0.134017 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.212639 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.298006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
Printed all single excitations greater than 0.157215
|
||
|
||
Printed all double excitations greater than 0.123626
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.515002
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.358537 9.756279
|
||
2 0.477355 12.989497
|
||
3 0.516202 14.046574
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.516202
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.358496 9.755166
|
||
2 0.433849 11.805626
|
||
3 0.477314 12.988378
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.477314
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.359788 9.790328
|
||
2 0.435265 11.844155
|
||
3 0.478635 13.024322
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.478635
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.359743 9.789095
|
||
2 0.435217 11.842862
|
||
3 0.478594 13.023199
|
||
|
||
Converged root to diff. 0.000041 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.688659619023525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.8408 %
|
||
|
||
Double Excitation Contribution : 79.1592 %
|
||
|
||
||T1||/||T2|| : 0.5131
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.449538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.212472 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.659973 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.517882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.091303
|
||
|
||
Printed all double excitations greater than 0.177943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0254 %
|
||
|
||
Double Excitation Contribution : 99.9746 %
|
||
|
||
||T1||/||T2|| : 0.0159
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 10 | | 0.011269 |
|
||
| 4 2 | 1 1 | 7 | | -0.011269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493775 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493777 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.493776 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.493776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
Printed all single excitations greater than 0.003187
|
||
|
||
Printed all double excitations greater than 0.199975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.7754 %
|
||
|
||
Double Excitation Contribution : 89.2246 %
|
||
|
||
||T1||/||T2|| : 0.3475
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.324090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.313742 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.348821 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.788173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.065652
|
||
|
||
Printed all double excitations greater than 0.188918
|
||
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= 0.435217
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.361134 9.826950
|
||
2 0.436749 11.884537
|
||
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= 0.436749
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.361086 9.825660
|
||
2 0.436695 11.883087
|
||
|
||
Converged root to diff. 0.000053 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.730557958233135
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.1604 %
|
||
|
||
Double Excitation Contribution : 78.8396 %
|
||
|
||
||T1||/||T2|| : 0.5181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.453028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.212127 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.658881 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.516372 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.092001
|
||
|
||
Printed all double excitations greater than 0.177583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0255 %
|
||
|
||
Double Excitation Contribution : 99.9745 %
|
||
|
||
||T1||/||T2|| : 0.0160
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 10 | | 0.011290 |
|
||
| 4 2 | 1 1 | 7 | | -0.011290 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493746 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493746 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.493746 |
|
||
| 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.493746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
Printed all single excitations greater than 0.003193
|
||
|
||
Printed all double excitations greater than 0.199975
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.361086
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.363382 9.888124
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.363382
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.363315 9.886304
|
||
|
||
Converged root to diff. 0.000067 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.803938374003380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.7070 %
|
||
|
||
Double Excitation Contribution : 78.2930 %
|
||
|
||
||T1||/||T2|| : 0.5265
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.458934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.211533 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.657021 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.513774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.093182
|
||
|
||
Printed all double excitations greater than 0.176967
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3258
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.492405
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3444139119 9.3719792833
|
||
2 0.3576163623 9.7312362347
|
||
3 0.4197842465 11.4229104173
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.822839466954079
|
||
@@ 3 2 -108.809637016513832
|
||
@@ 3 3 -108.747469132310087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3720 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.3337 %
|
||
|
||
Double Excitation Contribution (+/-): 6.9950 % / 73.6713 %
|
||
|
||
||T1||/||T2|| : 0.4896
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.428984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.504538 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.256730 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.661275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
|
||
Printed all single excitations greater than 0.087940
|
||
|
||
|
||
Printed all double excitations greater than 0.179629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 63.4185 %
|
||
|
||
Double Excitation Contribution (+/-): 11.5317 % / 25.0497 %
|
||
|
||
||T1||/||T2|| : 1.3167
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.789701 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.364063 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.317736 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.333796 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.159271
|
||
|
||
|
||
Printed all double excitations greater than 0.120965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 71.0412 %
|
||
|
||
Double Excitation Contribution (+/-): 14.8496 % / 14.1092 %
|
||
|
||
||T1||/||T2|| : 1.5663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.836366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.205319 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.109267 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.379768 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.252369 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.168572
|
||
|
||
|
||
Printed all double excitations greater than 0.107627
|
||
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= 0.419784
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.346969 9.441509
|
||
2 0.359618 9.785691
|
||
3 0.421507 11.469779
|
||
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= 0.421507
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.346911 9.439923
|
||
2 0.359579 9.784650
|
||
3 0.421473 11.468851
|
||
|
||
Converged root to diff. 0.000034 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.745780860997598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.2109 %
|
||
|
||
Double Excitation Contribution (+/-): 6.5765 % / 72.2126 %
|
||
|
||
||T1||/||T2|| : 0.5189
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.450177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.494163 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.248724 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.657525 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
|
||
Printed all single excitations greater than 0.092111
|
||
|
||
|
||
Printed all double excitations greater than 0.177526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 63.5103 %
|
||
|
||
Double Excitation Contribution (+/-): 11.3334 % / 25.1563 %
|
||
|
||
||T1||/||T2|| : 1.3193
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.790167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.353377 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.331198 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.330841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.159387
|
||
|
||
|
||
Printed all double excitations greater than 0.120813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4689 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 69.4558 %
|
||
|
||
Double Excitation Contribution (+/-): 15.5883 % / 14.9559 %
|
||
|
||
||T1||/||T2|| : 1.5080
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.826984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.218079 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.389150 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.261199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.166680
|
||
|
||
|
||
Printed all double excitations greater than 0.110534
|
||
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= 0.359579
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.348956 9.495576
|
||
2 0.361152 9.827454
|
||
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= 0.361152
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.348907 9.494248
|
||
2 0.361136 9.827011
|
||
|
||
Converged root to diff. 0.000016 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.806117351584362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.9797 %
|
||
|
||
Double Excitation Contribution (+/-): 6.2153 % / 70.8049 %
|
||
|
||
||T1||/||T2|| : 0.5462
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.469282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.484479 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.241602 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.653502 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
|
||
Printed all single excitations greater than 0.095874
|
||
|
||
|
||
Printed all double excitations greater than 0.175522
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 63.3525 %
|
||
|
||
Double Excitation Contribution (+/-): 11.1994 % / 25.4482 %
|
||
|
||
||T1||/||T2|| : 1.3148
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.789081 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.344370 |
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.343101 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.328822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.159189
|
||
|
||
|
||
Printed all double excitations greater than 0.121074
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.348907
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349299 9.504903
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.349299
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349287 9.504586
|
||
|
||
Converged root to diff. 0.000012 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.817966265209662
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.3635 %
|
||
|
||
Double Excitation Contribution (+/-): 6.1394 % / 70.4971 %
|
||
|
||
||T1||/||T2|| : 0.5521
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 16 | | 0.473325 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.482373 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.240077 |
|
||
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.652600 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
|
||
Printed all single excitations greater than 0.096672
|
||
|
||
|
||
Printed all double excitations greater than 0.175085
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1386
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.526053
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3844707972 10.4619825805
|
||
2 0.4451953110 12.1143806561
|
||
3 0.4649535551 12.6520298267
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.782782581614228
|
||
@@ 4 2 -108.722058067828215
|
||
@@ 4 3 -108.702299823761123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.494755 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.494755 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.494755 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.494755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1144 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0389 %
|
||
|
||
Double Excitation Contribution : 99.9611 %
|
||
|
||
||T1||/||T2|| : 0.0197
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.011863 |
|
||
| 2 3 | 2 1 | 7 | | -0.004588 |
|
||
| 3 2 | 1 1 | 4 | | 0.011863 |
|
||
| 3 2 | 2 1 | 5 | | -0.004588 |
|
||
| 4 1 | 1 3 | 3 | | 0.007599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.295050 |
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.314732 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.585505 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.314732 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.585505 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.003942
|
||
|
||
Printed all double excitations greater than 0.199961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9144 %
|
||
|
||
Double Excitation Contribution : 99.0856 %
|
||
|
||
||T1||/||T2|| : 0.0961
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.063425 |
|
||
| 2 3 | 2 1 | 7 | | 0.022033 |
|
||
| 3 2 | 1 1 | 4 | | -0.063425 |
|
||
| 3 2 | 2 1 | 5 | | 0.022033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.434282 |
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.589288 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.589289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9445
|
||
|
||
Printed all single excitations greater than 0.019125
|
||
|
||
Printed all double excitations greater than 0.199083
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.464954
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.385870 10.500063
|
||
2 0.447333 12.172543
|
||
3 0.466610 12.697108
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.466610
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.385833 10.499047
|
||
2 0.447277 12.171014
|
||
3 0.466565 12.695891
|
||
|
||
Converged root to diff. 0.000045 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.700687960627675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.494754 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.494754 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.494754 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.494754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0366 %
|
||
|
||
Double Excitation Contribution : 99.9634 %
|
||
|
||
||T1||/||T2|| : 0.0191
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.011531 |
|
||
| 2 3 | 2 1 | 7 | | -0.004424 |
|
||
| 3 2 | 1 1 | 4 | | 0.011531 |
|
||
| 3 2 | 2 1 | 5 | | -0.004424 |
|
||
| 4 1 | 1 3 | 3 | | 0.007290 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.282447 |
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.320965 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.585302 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.320965 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.585302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.003824
|
||
|
||
Printed all double excitations greater than 0.199963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9488 %
|
||
|
||
Double Excitation Contribution : 99.0512 %
|
||
|
||
||T1||/||T2|| : 0.0979
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.064668 |
|
||
| 2 3 | 2 1 | 7 | | 0.022351 |
|
||
| 3 2 | 1 1 | 4 | | -0.064668 |
|
||
| 3 2 | 2 1 | 5 | | 0.022351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.429320 |
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.587506 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.587506 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9402
|
||
|
||
Printed all single excitations greater than 0.019482
|
||
|
||
Printed all double excitations greater than 0.199049
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.447277
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.386265 10.510805
|
||
2 0.447927 12.188701
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.447927
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.386250 10.510410
|
||
2 0.447905 12.188117
|
||
|
||
Converged root to diff. 0.000021 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.719348304485862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.494754 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.494754 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.494754 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.494754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1881 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0360 %
|
||
|
||
Double Excitation Contribution : 99.9640 %
|
||
|
||
||T1||/||T2|| : 0.0190
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.011449 |
|
||
| 2 3 | 2 1 | 7 | | -0.004378 |
|
||
| 3 2 | 1 1 | 4 | | 0.011449 |
|
||
| 3 2 | 2 1 | 5 | | -0.004378 |
|
||
| 4 1 | 1 3 | 3 | | 0.007204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.278819 |
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.322771 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.585199 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.322771 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.585199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.003794
|
||
|
||
Printed all double excitations greater than 0.199964
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.386250
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.387595 10.546999
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.387595
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.387566 10.546214
|
||
|
||
Converged root to diff. 0.000029 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.779687134533702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5462 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.494753 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.494753 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.494753 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.494753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2763
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.540681
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3103820340 8.4459247791
|
||
2 0.3622510716 9.8573530907
|
||
3 0.4583364520 12.4719692927
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.856871344826985
|
||
@@ 4 2 -108.805002307193817
|
||
@@ 4 3 -108.708916926833922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1054 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0456 % / 99.8490 %
|
||
|
||
||T1||/||T2|| : 0.0325
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.022464 |
|
||
| 3 2 | 1 1 | 4 | | 0.022464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.491395 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.493449 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.491395 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.493449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.006493
|
||
|
||
|
||
Printed all double excitations greater than 0.199895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8574 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2927 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1438 % / 99.5635 %
|
||
|
||
||T1||/||T2|| : 0.0542
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.037328 |
|
||
| 3 2 | 1 1 | 4 | | 0.037328 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.472792 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.502746 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.472792 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.502746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.010821
|
||
|
||
|
||
Printed all double excitations greater than 0.199707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4720 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5453 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5876 % / 97.8672 %
|
||
|
||
||T1||/||T2|| : 0.0740
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.048432 |
|
||
| 2 3 | 2 1 | 7 | | -0.019509 |
|
||
| 3 2 | 1 1 | 4 | | -0.048432 |
|
||
| 3 2 | 2 1 | 5 | | 0.019509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.872765 |
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.249509 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.249509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9443
|
||
|
||
|
||
Printed all single excitations greater than 0.014768
|
||
|
||
|
||
Printed all double excitations greater than 0.199454
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.458336
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.312449 8.502175
|
||
2 0.364818 9.927204
|
||
3 0.461752 12.564899
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.461752
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.312365 8.499894
|
||
2 0.364715 9.924404
|
||
3 0.461615 12.561188
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.461615
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.312369 8.499986
|
||
2 0.364719 9.924515
|
||
3 0.461621 12.561335
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.705632781734764
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1055 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0456 % / 99.8489 %
|
||
|
||
||T1||/||T2|| : 0.0325
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.022470 |
|
||
| 3 2 | 1 1 | 4 | | 0.022470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.491456 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.493385 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.491456 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.493385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.006495
|
||
|
||
|
||
Printed all double excitations greater than 0.199895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9245 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2961 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1413 % / 99.5625 %
|
||
|
||
||T1||/||T2|| : 0.0545
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.037536 |
|
||
| 3 2 | 1 1 | 4 | | 0.037536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.474205 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.501981 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.474205 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.501981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.010884
|
||
|
||
|
||
Printed all double excitations greater than 0.199704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5613 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5882 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6670 % / 97.7448 %
|
||
|
||
||T1||/||T2|| : 0.0769
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.050380 |
|
||
| 2 3 | 2 1 | 7 | | -0.020069 |
|
||
| 3 2 | 1 1 | 4 | | -0.050380 |
|
||
| 3 2 | 2 1 | 5 | | 0.020069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.868004 |
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.251658 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.251658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9413
|
||
|
||
|
||
Printed all single excitations greater than 0.015339
|
||
|
||
|
||
Printed all double excitations greater than 0.199411
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.364719
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.314669 8.562586
|
||
2 0.367534 10.001110
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.367534
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.314605 8.560825
|
||
2 0.367456 9.998989
|
||
|
||
Converged root to diff. 0.000078 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.799797289603077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1057 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0456 % / 99.8487 %
|
||
|
||
||T1||/||T2|| : 0.0325
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.022500 |
|
||
| 3 2 | 1 1 | 4 | | 0.022500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.491591 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.493247 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.491591 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.493247 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.006504
|
||
|
||
|
||
Printed all double excitations greater than 0.199894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3002 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1387 % / 99.5610 %
|
||
|
||
||T1||/||T2|| : 0.0549
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | -0.037786 |
|
||
| 3 2 | 1 1 | 4 | | 0.037786 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.475760 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.501082 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.475760 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.501082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.010959
|
||
|
||
|
||
Printed all double excitations greater than 0.199700
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.314605
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.315805 8.593496
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.315805
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.315778 8.592764
|
||
|
||
Converged root to diff. 0.000027 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.851475089861609
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5928 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1059 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0456 % / 99.8485 %
|
||
|
||
||T1||/||T2|| : 0.0326
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 6 | | 0.022519 |
|
||
| 3 2 | 1 1 | 4 | | 0.022519 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.491663 |
|
||
| 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.493174 |
|
||
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.491663 |
|
||
| 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.493174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.006509
|
||
|
||
|
||
Printed all double excitations greater than 0.199894
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1907
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.680325
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2095246896 5.7014568298
|
||
2 0.3120815172 8.4921700695
|
||
3 0.6149138768 16.7326577576
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.957728689243467
|
||
@@ 5 2 -108.855171861622992
|
||
@@ 5 3 -108.552339502028730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7015 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3811 %
|
||
|
||
Double Excitation Contribution : 3.6189 %
|
||
|
||
||T1||/||T2|| : 5.1607
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | -0.692184 |
|
||
| 7 3 | 1 1 | 22 | | 0.692184 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.039840 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040536 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040536 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.039840 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.067693 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.057219 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.067693 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.057219 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
Printed all single excitations greater than 0.196348
|
||
|
||
Printed all double excitations greater than 0.038047
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9117 %
|
||
|
||
Double Excitation Contribution : 3.0883 %
|
||
|
||
||T1||/||T2|| : 5.6018
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | -0.392936 |
|
||
| 6 2 | 1 1 | 19 | | 0.626624 |
|
||
| 7 3 | 1 1 | 22 | | 0.626624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | -0.035993 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.042915 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.042915 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.062658 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.062658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.196887
|
||
|
||
Printed all double excitations greater than 0.035147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7327 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9974 %
|
||
|
||
Double Excitation Contribution : 9.0026 %
|
||
|
||
||T1||/||T2|| : 3.1793
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.864825 |
|
||
| 6 2 | 1 1 | 19 | | 0.233467 |
|
||
| 7 3 | 1 1 | 22 | | 0.233467 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.100671 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.104454 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.104454 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.076021 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.091036 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.076021 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.091036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
Printed all single excitations greater than 0.190785
|
||
|
||
Printed all double excitations greater than 0.060009
|
||
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= 0.614914
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.211748 5.761945
|
||
2 0.318779 8.674409
|
||
3 0.617512 16.803355
|
||
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= 0.617512
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.211667 5.759748
|
||
2 0.318532 8.667709
|
||
3 0.617412 16.800640
|
||
|
||
Converged root to diff. 0.000100 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.549841187041480
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3721 %
|
||
|
||
Double Excitation Contribution : 3.6279 %
|
||
|
||
||T1||/||T2|| : 5.1541
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | -0.692114 |
|
||
| 7 3 | 1 1 | 22 | | 0.692114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.040903 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040541 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040541 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.040903 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.067468 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.056889 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.067468 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.056889 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.196339
|
||
|
||
Printed all double excitations greater than 0.038094
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6677 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8745 %
|
||
|
||
Double Excitation Contribution : 3.1255 %
|
||
|
||
||T1||/||T2|| : 5.5673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | -0.404741 |
|
||
| 6 2 | 1 1 | 19 | | 0.622648 |
|
||
| 7 3 | 1 1 | 22 | | 0.622648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | -0.036981 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.043361 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.043361 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.062522 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.062522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.196850
|
||
|
||
Printed all double excitations greater than 0.035358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0234 %
|
||
|
||
Double Excitation Contribution : 8.9766 %
|
||
|
||
||T1||/||T2|| : 3.1843
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.861071 |
|
||
| 6 2 | 1 1 | 19 | | 0.239156 |
|
||
| 7 3 | 1 1 | 22 | | 0.239156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.100199 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.104332 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.104332 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.076048 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.091107 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.076048 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.091107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.190812
|
||
|
||
Printed all double excitations greater than 0.059922
|
||
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= 0.318532
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219617 5.976074
|
||
2 0.340125 9.255277
|
||
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= 0.340125
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219138 5.963046
|
||
2 0.338927 9.222685
|
||
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= 0.338927
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219164 5.963750
|
||
2 0.338988 9.224345
|
||
|
||
Converged root to diff. -0.000061 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.828264913298611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9637 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3472 %
|
||
|
||
Double Excitation Contribution : 3.6528 %
|
||
|
||
||T1||/||T2|| : 5.1358
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | -0.691892 |
|
||
| 7 3 | 1 1 | 22 | | 0.691892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.044301 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040523 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040523 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.044301 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.066647 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.055658 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.066647 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.055658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
Printed all single excitations greater than 0.196313
|
||
|
||
Printed all double excitations greater than 0.038225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7456 %
|
||
|
||
Double Excitation Contribution : 3.2544 %
|
||
|
||
||T1||/||T2|| : 5.4523
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | -0.444548 |
|
||
| 6 2 | 1 1 | 19 | | 0.608239 |
|
||
| 7 3 | 1 1 | 22 | | 0.608239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | -0.040192 |
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.044864 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.044864 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.061806 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.061806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.196719
|
||
|
||
Printed all double excitations greater than 0.036080
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.219164
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221673 6.032041
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.221673
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.221626 6.030751
|
||
|
||
Converged root to diff. 0.000047 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.945627349734991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3401 %
|
||
|
||
Double Excitation Contribution : 3.6599 %
|
||
|
||
||T1||/||T2|| : 5.1306
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | -0.691819 |
|
||
| 7 3 | 1 1 | 22 | | 0.691819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.045417 |
|
||
| 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040502 |
|
||
| 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040502 |
|
||
| 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.045417 |
|
||
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.066330 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.055220 |
|
||
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.066330 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.055220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
Printed all single excitations greater than 0.196306
|
||
|
||
Printed all double excitations greater than 0.038262
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3780
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.450783
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0994398390 2.7058956653
|
||
2 0.1536918515 4.1821680207
|
||
3 0.4438453230 12.0776456148
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.067813539810473
|
||
@@ 5 2 -109.013561527345118
|
||
@@ 5 3 -108.723408055798174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4745 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1306 % / 0.3949 %
|
||
|
||
||T1||/||T2|| : 13.7586
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | 0.699015 |
|
||
| 7 3 | 1 1 | 22 | | 0.699015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016573 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.199474
|
||
|
||
|
||
Printed all double excitations greater than 0.014498
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1822 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4562 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0831 % / 0.4606 %
|
||
|
||
||T1||/||T2|| : 13.5238
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | 0.701479 |
|
||
| 7 3 | 1 1 | 22 | | -0.701479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.015035 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.015035 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016762 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.016762 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.199455
|
||
|
||
|
||
Printed all double excitations greater than 0.014748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0776 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3837 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2051 % / 1.4112 %
|
||
|
||
||T1||/||T2|| : 7.8019
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.972696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.044660 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.044660 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.038960 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.038960 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.198377
|
||
|
||
|
||
Printed all double excitations greater than 0.025427
|
||
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= 0.443845
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.099484 2.707105
|
||
2 0.153814 4.185489
|
||
3 0.443882 12.078647
|
||
|
||
Converged root to diff. -0.000037 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.723371268507989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7071 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4745 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1306 % / 0.3949 %
|
||
|
||
||T1||/||T2|| : 13.7585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | 0.699014 |
|
||
| 7 3 | 1 1 | 22 | | 0.699014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016574 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.199474
|
||
|
||
|
||
Printed all double excitations greater than 0.014498
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4562 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0831 % / 0.4606 %
|
||
|
||
||T1||/||T2|| : 13.5238
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | 0.701479 |
|
||
| 7 3 | 1 1 | 22 | | -0.701479 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.015035 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.015035 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016762 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.016762 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.199455
|
||
|
||
|
||
Printed all double excitations greater than 0.014748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3837 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2051 % / 1.4112 %
|
||
|
||
||T1||/||T2|| : 7.8019
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 13 | | 0.972696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.044660 |
|
||
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.044660 |
|
||
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.038960 |
|
||
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.038960 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.198377
|
||
|
||
|
||
Printed all double excitations greater than 0.025427
|
||
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= 0.153814
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.101224 2.754458
|
||
2 0.158188 4.304504
|
||
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= 0.158188
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.101204 2.753892
|
||
2 0.158133 4.303025
|
||
|
||
Converged root to diff. 0.000054 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.009120103857725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4780 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1301 % / 0.3920 %
|
||
|
||
||T1||/||T2|| : 13.8041
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | 0.698888 |
|
||
| 7 3 | 1 1 | 22 | | 0.698888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016377 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.199477
|
||
|
||
|
||
Printed all double excitations greater than 0.014451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4543 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0820 % / 0.4637 %
|
||
|
||
||T1||/||T2|| : 13.4998
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | 0.701369 |
|
||
| 7 3 | 1 1 | 22 | | -0.701369 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.014969 |
|
||
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.014969 |
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016634 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.016634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.199454
|
||
|
||
|
||
Printed all double excitations greater than 0.014775
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.101204
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.101494 2.761791
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.101494
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.101493 2.761755
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.065760744981432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7618 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4785 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1299 % / 0.3915 %
|
||
|
||
||T1||/||T2|| : 13.8119
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 19 | | 0.698871 |
|
||
| 7 3 | 1 1 | 22 | | 0.698871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016354 |
|
||
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.199478
|
||
|
||
|
||
Printed all double excitations greater than 0.014442
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.675272
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2172949743 5.9128970314
|
||
2 0.4906575168 13.3514702055
|
||
3 0.6077355089 16.5373244305
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.949958404570509
|
||
@@ 6 2 -108.676595862014295
|
||
@@ 6 3 -108.559517869934993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9129 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6402 %
|
||
|
||
Double Excitation Contribution : 6.3598 %
|
||
|
||
||T1||/||T2|| : 3.8372
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.963194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.080397 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.150055 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.088097 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.064140 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.193536
|
||
|
||
Printed all double excitations greater than 0.050437
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0960 %
|
||
|
||
Double Excitation Contribution : 5.9040 %
|
||
|
||
||T1||/||T2|| : 3.9922
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 10 | | 0.951382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.141922 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.053051 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.066551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.194006
|
||
|
||
Printed all double excitations greater than 0.048596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.2864 %
|
||
|
||
Double Excitation Contribution : 66.7136 %
|
||
|
||
||T1||/||T2|| : 0.7064
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 10 | | -0.177693 |
|
||
| 6 1 | 1 2 | 4 | | 0.526691 |
|
||
| 6 1 | 1 3 | 7 | | -0.121365 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.608173 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.224741 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.448768 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.115389
|
||
|
||
Printed all double excitations greater than 0.163357
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.607736
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.218382 5.942483
|
||
2 0.492149 13.392045
|
||
3 0.610658 16.616860
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.610658
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.218337 5.941259
|
||
2 0.492089 13.390415
|
||
3 0.610538 16.613583
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.610538
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.218339 5.941308
|
||
2 0.492091 13.390483
|
||
3 0.610543 16.613731
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.556709975688307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6450 %
|
||
|
||
Double Excitation Contribution : 6.3550 %
|
||
|
||
||T1||/||T2|| : 3.8387
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.963201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.080096 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.150166 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.088178 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.064098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.193541
|
||
|
||
Printed all double excitations greater than 0.050418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1790 %
|
||
|
||
Double Excitation Contribution : 5.8210 %
|
||
|
||
||T1||/||T2|| : 4.0223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 10 | | 0.951795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.139783 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.052511 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.066479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.194092
|
||
|
||
Printed all double excitations greater than 0.048254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.6787 %
|
||
|
||
Double Excitation Contribution : 66.3213 %
|
||
|
||
||T1||/||T2|| : 0.7126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 10 | | -0.174991 |
|
||
| 6 1 | 1 2 | 4 | | 0.530925 |
|
||
| 6 1 | 1 3 | 7 | | -0.122907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.605927 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.222700 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.448231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.116067
|
||
|
||
Printed all double excitations greater than 0.162876
|
||
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= 0.492091
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.220032 5.987364
|
||
2 0.494414 13.453685
|
||
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= 0.494414
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.220002 5.986558
|
||
2 0.494372 13.452554
|
||
|
||
Converged root to diff. 0.000042 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.672881103042343
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6587 %
|
||
|
||
Double Excitation Contribution : 6.3413 %
|
||
|
||
||T1||/||T2|| : 3.8431
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.963242 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.079577 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.150250 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.088225 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.063994 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.193555
|
||
|
||
Printed all double excitations greater than 0.050364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3086 %
|
||
|
||
Double Excitation Contribution : 5.6914 %
|
||
|
||
||T1||/||T2|| : 4.0707
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 10 | | 0.952448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.136410 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.051674 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.066168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.194225
|
||
|
||
Printed all double excitations greater than 0.047713
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.220002
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223147 6.072142
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.223147
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223117 6.071329
|
||
|
||
Converged root to diff. 0.000030 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.944136118971656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7031 %
|
||
|
||
Double Excitation Contribution : 6.2969 %
|
||
|
||
||T1||/||T2|| : 3.8576
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.963414 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.078579 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.150063 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.088067 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.063699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.193601
|
||
|
||
Printed all double excitations greater than 0.050187
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.667966
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1726797902 4.6988561176
|
||
2 0.4422485619 12.0341955354
|
||
3 0.5799756765 15.7819409647
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.994573588585553
|
||
@@ 6 2 -108.725004816881508
|
||
@@ 6 3 -108.587277702365583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7076 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2217 % / 1.0706 %
|
||
|
||
||T1||/||T2|| : 8.7394
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.987730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.023718 |
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.025933 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.028870 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.053543 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.023321 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.025507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.198703
|
||
|
||
|
||
Printed all double excitations greater than 0.022736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8778 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0986 % / 1.0236 %
|
||
|
||
||T1||/||T2|| : 9.3866
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 10 | | 0.973531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.022424 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.048840 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.024616 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.035464 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.198875
|
||
|
||
|
||
Printed all double excitations greater than 0.021187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7819 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.9241 %
|
||
|
||
Double Excitation Contribution (+/-): 13.9152 % / 72.1608 %
|
||
|
||
||T1||/||T2|| : 0.4022
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 19 | | -0.093816 |
|
||
| 6 1 | 1 2 | 4 | | 0.347665 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.560765 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.359862 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.599089 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
|
||
Printed all single excitations greater than 0.074630
|
||
|
||
|
||
Printed all double excitations greater than 0.185554
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.579976
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174048 4.736092
|
||
2 0.443862 12.078105
|
||
3 0.584196 15.896783
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.584196
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173991 4.734529
|
||
2 0.443794 12.076244
|
||
3 0.584004 15.891548
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.584004
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173993 4.734601
|
||
2 0.443797 12.076329
|
||
3 0.584012 15.891779
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.583241235411563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7088 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2205 % / 1.0707 %
|
||
|
||
||T1||/||T2|| : 8.7435
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.987685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.023778 |
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.025794 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.029236 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.053577 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.023333 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.025205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.198705
|
||
|
||
|
||
Printed all double excitations greater than 0.022726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8929 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0986 % / 1.0085 %
|
||
|
||
||T1||/||T2|| : 9.4511
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 10 | | 0.973453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.022294 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.047960 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.024372 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.035125 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
|
||
Printed all single excitations greater than 0.198890
|
||
|
||
|
||
Printed all double excitations greater than 0.021044
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.7235 %
|
||
|
||
Double Excitation Contribution (+/-): 13.5637 % / 71.7128 %
|
||
|
||
||T1||/||T2|| : 0.4155
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 19 | | -0.094010 |
|
||
| 6 1 | 1 2 | 4 | | 0.359670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.555461 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.355275 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.601118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.076742
|
||
|
||
|
||
Printed all double excitations greater than 0.184691
|
||
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= 0.443797
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175860 4.785385
|
||
2 0.446031 12.137117
|
||
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= 0.446031
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175836 4.784733
|
||
2 0.445999 12.136259
|
||
|
||
Converged root to diff. 0.000032 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.721254037918683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7116 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2187 % / 1.0697 %
|
||
|
||
||T1||/||T2|| : 8.7529
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.987624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.023844 |
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.025563 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.029709 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.053558 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.023382 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.024769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198707
|
||
|
||
|
||
Printed all double excitations greater than 0.022702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9130 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0986 % / 0.9885 %
|
||
|
||
||T1||/||T2|| : 9.5390
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 10 | | 0.973344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.022109 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.046787 |
|
||
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.024035 |
|
||
| 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.034618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.198910
|
||
|
||
|
||
Printed all double excitations greater than 0.020852
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.175836
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.178675 4.862002
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.178675
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.178652 4.861375
|
||
|
||
Converged root to diff. 0.000023 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.988601132766235
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8614 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7196 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2153 % / 1.0652 %
|
||
|
||
||T1||/||T2|| : 8.7805
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 7 | | 0.987550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.023900 |
|
||
| 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.025215 |
|
||
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.030313 |
|
||
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.053417 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.023317 |
|
||
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.024065 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.198715
|
||
|
||
|
||
Printed all double excitations greater than 0.022631
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1630
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.675272
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2172949743 5.9128970314
|
||
2 0.4906575168 13.3514702055
|
||
3 0.6077355089 16.5373244305
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.949958404570509
|
||
@@ 7 2 -108.676595862014295
|
||
@@ 7 3 -108.559517869934993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9129 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6402 %
|
||
|
||
Double Excitation Contribution : 6.3598 %
|
||
|
||
||T1||/||T2|| : 3.8372
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.963194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.080397 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.150055 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.088097 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.064140 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.193536
|
||
|
||
Printed all double excitations greater than 0.050437
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0960 %
|
||
|
||
Double Excitation Contribution : 5.9040 %
|
||
|
||
||T1||/||T2|| : 3.9922
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 11 | | 0.951382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.141922 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.053051 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.066551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.194006
|
||
|
||
Printed all double excitations greater than 0.048596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.2864 %
|
||
|
||
Double Excitation Contribution : 66.7136 %
|
||
|
||
||T1||/||T2|| : 0.7064
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 11 | | -0.177693 |
|
||
| 7 1 | 1 2 | 4 | | 0.526691 |
|
||
| 7 1 | 1 3 | 7 | | -0.121365 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.608173 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.224741 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.448768 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.115389
|
||
|
||
Printed all double excitations greater than 0.163357
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.607736
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.218382 5.942483
|
||
2 0.492149 13.392045
|
||
3 0.610658 16.616860
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.610658
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.218337 5.941259
|
||
2 0.492089 13.390415
|
||
3 0.610538 16.613583
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.610538
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.218339 5.941308
|
||
2 0.492091 13.390483
|
||
3 0.610543 16.613731
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.556709975688307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6450 %
|
||
|
||
Double Excitation Contribution : 6.3550 %
|
||
|
||
||T1||/||T2|| : 3.8387
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.963201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.080096 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.150166 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.088178 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.064098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.193541
|
||
|
||
Printed all double excitations greater than 0.050418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1790 %
|
||
|
||
Double Excitation Contribution : 5.8210 %
|
||
|
||
||T1||/||T2|| : 4.0223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 11 | | 0.951795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.139783 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.052511 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.066479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.194092
|
||
|
||
Printed all double excitations greater than 0.048254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.6787 %
|
||
|
||
Double Excitation Contribution : 66.3213 %
|
||
|
||
||T1||/||T2|| : 0.7126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 11 | | -0.174991 |
|
||
| 7 1 | 1 2 | 4 | | 0.530925 |
|
||
| 7 1 | 1 3 | 7 | | -0.122907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.605927 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.222700 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.448231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.116067
|
||
|
||
Printed all double excitations greater than 0.162876
|
||
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= 0.492091
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.220032 5.987364
|
||
2 0.494414 13.453685
|
||
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= 0.494414
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.220002 5.986558
|
||
2 0.494372 13.452554
|
||
|
||
Converged root to diff. 0.000042 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.672881103042357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6587 %
|
||
|
||
Double Excitation Contribution : 6.3413 %
|
||
|
||
||T1||/||T2|| : 3.8431
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.963242 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.079577 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.150250 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.088225 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.063994 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.193555
|
||
|
||
Printed all double excitations greater than 0.050364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3086 %
|
||
|
||
Double Excitation Contribution : 5.6914 %
|
||
|
||
||T1||/||T2|| : 4.0707
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 11 | | 0.952448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.136410 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.051674 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.066168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.194225
|
||
|
||
Printed all double excitations greater than 0.047713
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.220002
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223147 6.072142
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.223147
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223117 6.071329
|
||
|
||
Converged root to diff. 0.000030 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.944136118971656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7031 %
|
||
|
||
Double Excitation Contribution : 6.2969 %
|
||
|
||
||T1||/||T2|| : 3.8576
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.963414 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.078579 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.150063 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.088067 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.063699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.193601
|
||
|
||
Printed all double excitations greater than 0.050187
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3240
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.667966
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1726797902 4.6988561176
|
||
2 0.4422485619 12.0341955354
|
||
3 0.5799756765 15.7819409647
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.994573588585553
|
||
@@ 7 2 -108.725004816881508
|
||
@@ 7 3 -108.587277702365583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7076 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2217 % / 1.0706 %
|
||
|
||
||T1||/||T2|| : 8.7394
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.987730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.025933 |
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.023718 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.028870 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.023321 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.053543 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.025507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.198703
|
||
|
||
|
||
Printed all double excitations greater than 0.022736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8778 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0986 % / 1.0236 %
|
||
|
||
||T1||/||T2|| : 9.3866
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 11 | | 0.973531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.022424 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.048840 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.024616 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.035464 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.198875
|
||
|
||
|
||
Printed all double excitations greater than 0.021187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7819 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.9241 %
|
||
|
||
Double Excitation Contribution (+/-): 13.9152 % / 72.1608 %
|
||
|
||
||T1||/||T2|| : 0.4022
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 19 | | -0.093816 |
|
||
| 7 1 | 1 2 | 4 | | 0.347665 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.560765 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.359862 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.599089 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
|
||
Printed all single excitations greater than 0.074630
|
||
|
||
|
||
Printed all double excitations greater than 0.185554
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.579976
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174048 4.736092
|
||
2 0.443862 12.078105
|
||
3 0.584196 15.896783
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.584196
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173991 4.734529
|
||
2 0.443794 12.076244
|
||
3 0.584004 15.891548
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.584004
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173993 4.734601
|
||
2 0.443797 12.076329
|
||
3 0.584012 15.891779
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.583241235411563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7088 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2205 % / 1.0707 %
|
||
|
||
||T1||/||T2|| : 8.7435
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.987685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.025794 |
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.023778 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.029236 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.023333 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.053577 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.025205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.198705
|
||
|
||
|
||
Printed all double excitations greater than 0.022726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8929 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0986 % / 1.0085 %
|
||
|
||
||T1||/||T2|| : 9.4511
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 11 | | 0.973453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.022294 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.047960 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.024372 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.035125 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
|
||
Printed all single excitations greater than 0.198890
|
||
|
||
|
||
Printed all double excitations greater than 0.021044
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.7235 %
|
||
|
||
Double Excitation Contribution (+/-): 13.5637 % / 71.7128 %
|
||
|
||
||T1||/||T2|| : 0.4155
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 19 | | -0.094010 |
|
||
| 7 1 | 1 2 | 4 | | 0.359670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.555461 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.355275 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.601118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.076742
|
||
|
||
|
||
Printed all double excitations greater than 0.184691
|
||
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= 0.443797
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175860 4.785385
|
||
2 0.446031 12.137117
|
||
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= 0.446031
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175836 4.784733
|
||
2 0.445999 12.136259
|
||
|
||
Converged root to diff. 0.000032 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.721254037918683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7116 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2187 % / 1.0697 %
|
||
|
||
||T1||/||T2|| : 8.7529
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.987624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.025563 |
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.023844 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.029709 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.023382 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.053558 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.024769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198707
|
||
|
||
|
||
Printed all double excitations greater than 0.022702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9130 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0986 % / 0.9885 %
|
||
|
||
||T1||/||T2|| : 9.5390
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 11 | | 0.973344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.022109 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.046787 |
|
||
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.024035 |
|
||
| 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.034618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.198910
|
||
|
||
|
||
Printed all double excitations greater than 0.020852
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.175836
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.178675 4.862002
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.178675
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.178652 4.861375
|
||
|
||
Converged root to diff. 0.000023 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.988601132766235
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8614 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7196 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2153 % / 1.0652 %
|
||
|
||
||T1||/||T2|| : 8.7805
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 7 | | 0.987550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.025215 |
|
||
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.023900 |
|
||
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.030313 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.023317 |
|
||
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.053417 |
|
||
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.024065 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.198715
|
||
|
||
|
||
Printed all double excitations greater than 0.022631
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1378
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.971460
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1758962079 4.7863792946
|
||
2 0.1958424636 5.3291445212
|
||
3 0.8001222437 21.7724337876
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.991357170917055
|
||
@@ 8 2 -108.971410915243851
|
||
@@ 8 3 -108.367131135152590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1056 %
|
||
|
||
Double Excitation Contribution : 1.8944 %
|
||
|
||
||T1||/||T2|| : 7.1964
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | -0.698145 |
|
||
| 7 2 | 1 1 | 4 | | 0.698145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006463 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006463 |
|
||
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.010760 |
|
||
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.010760 |
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.009114 |
|
||
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.007579 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.009114 |
|
||
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.007579 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014608 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.005678 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014608 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.005678 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012282 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.005851 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.020571 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.008188 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.020492 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.012367 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014522 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016580 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015990 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012282 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.005851 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.020492 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.012367 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.020571 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.008188 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014522 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015990 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016580 |
|
||
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | -0.009654 |
|
||
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | 0.009654 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022373 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022373 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.008121 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.005809 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | -0.006245 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006005 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.009899 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.007550 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.013588 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.009899 |
|
||
| 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | -0.005796 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.005524 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 9 | 472 | -0.005608 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.012158 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006746 |
|
||
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.007314 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.012158 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.024290 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.008515 |
|
||
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.007314 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.024290 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006746 |
|
||
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.007533 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.007465 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022373 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022373 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.008121 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.005809 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | 0.006245 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006005 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.007550 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.013588 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.009899 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.009899 |
|
||
| 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | 0.005796 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006746 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.005524 |
|
||
| 7 1 1 2 | 1 4 2 1 | 4 10 | 850 | 0.005608 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.012158 |
|
||
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.007314 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.012158 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.008515 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.024290 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006746 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.007314 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.024290 |
|
||
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.007533 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.007465 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012282 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.006012 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.005718 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014522 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.007787 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.012716 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.005851 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.014689 |
|
||
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.008576 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019869 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.008511 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.007085 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007317 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.005933 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.009898 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020459 |
|
||
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | -0.007535 |
|
||
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | -0.006372 |
|
||
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006808 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.005851 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.006012 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.005718 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.005933 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012282 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.009898 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.014688 |
|
||
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.008576 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020459 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.008511 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.007085 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007317 |
|
||
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006808 |
|
||
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | 0.006372 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014522 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019869 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.007787 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.012716 |
|
||
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | 0.007535 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9958
|
||
|
||
Printed all single excitations greater than 0.198097
|
||
|
||
Printed all double excitations greater than 0.005505
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4417 %
|
||
|
||
Double Excitation Contribution : 3.5583 %
|
||
|
||
||T1||/||T2|| : 5.2061
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | 0.692619 |
|
||
| 7 2 | 1 1 | 4 | | 0.692619 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.068797 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.059156 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.068797 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.059156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
Printed all single excitations greater than 0.196410
|
||
|
||
Printed all double excitations greater than 0.037727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9176 %
|
||
|
||
Double Excitation Contribution : 99.0824 %
|
||
|
||
||T1||/||T2|| : 0.0962
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | 0.055391 |
|
||
| 7 2 | 1 1 | 4 | | 0.055386 |
|
||
| 8 1 | 1 3 | 3 | | 0.052838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.685723 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.685908 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.019158
|
||
|
||
Printed all double excitations greater than 0.199080
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.800122
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.185333 5.043176
|
||
2 0.204785 5.572491
|
||
3 0.820701 22.332413
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.820701
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.184374 5.017063
|
||
2 0.203865 5.547458
|
||
3 0.818535 22.273481
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.818535
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.184476 5.019845
|
||
2 0.203963 5.550123
|
||
3 0.818767 22.279783
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.818767
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.184465 5.019559
|
||
2 0.203953 5.549849
|
||
3 0.818742 22.279111
|
||
|
||
Converged root to diff. 0.000025 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.348511104068734
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0424 %
|
||
|
||
Double Excitation Contribution : 1.9576 %
|
||
|
||
||T1||/||T2|| : 7.0769
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | -0.697791 |
|
||
| 7 2 | 1 1 | 4 | | 0.697791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006467 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006467 |
|
||
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.010893 |
|
||
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.010893 |
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.009476 |
|
||
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.007763 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.009476 |
|
||
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.007763 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014691 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.005726 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014691 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.005726 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012294 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.005864 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.022693 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.009190 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.022278 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.013267 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014528 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016664 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.016027 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012294 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.005864 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.022278 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.013267 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.022693 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.009190 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014528 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.016027 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016664 |
|
||
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | -0.009707 |
|
||
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | 0.009707 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022404 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022404 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.008129 |
|
||
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.005750 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | -0.006241 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006029 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.009945 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.007563 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.013618 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.009945 |
|
||
| 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | -0.005810 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.005698 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.012270 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006758 |
|
||
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.007286 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.012270 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.024320 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.008527 |
|
||
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.007286 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.024320 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006758 |
|
||
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.007553 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.007494 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022404 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022404 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.008129 |
|
||
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.005750 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | 0.006241 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006029 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.007563 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.013618 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.009945 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.009945 |
|
||
| 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | 0.005810 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006758 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.005698 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.012270 |
|
||
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.007286 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.012270 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.008527 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.024320 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006758 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.007286 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.024320 |
|
||
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.007553 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.007494 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012294 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.008211 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.006714 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014528 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.007791 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.012704 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.005864 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.013740 |
|
||
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.008589 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019865 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.008521 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.007119 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007312 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.007796 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.010792 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020503 |
|
||
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | -0.007554 |
|
||
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | -0.006353 |
|
||
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006787 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.005864 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.008211 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.006714 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.007796 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012294 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.010792 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.013740 |
|
||
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.008589 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020503 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.008521 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.007119 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007312 |
|
||
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006787 |
|
||
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | 0.006353 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014528 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019865 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.007791 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.012704 |
|
||
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | 0.007554 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9956
|
||
|
||
Printed all single excitations greater than 0.198033
|
||
|
||
Printed all double excitations greater than 0.005597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4042 %
|
||
|
||
Double Excitation Contribution : 3.5958 %
|
||
|
||
||T1||/||T2|| : 5.1778
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | 0.692359 |
|
||
| 7 2 | 1 1 | 4 | | 0.692359 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.068191 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.058061 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.068191 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.058062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.196371
|
||
|
||
Printed all double excitations greater than 0.037925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8326 %
|
||
|
||
Double Excitation Contribution : 99.1674 %
|
||
|
||
||T1||/||T2|| : 0.0916
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | 0.050777 |
|
||
| 7 2 | 1 1 | 4 | | 0.050771 |
|
||
| 8 1 | 1 3 | 3 | | 0.054110 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.683507 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.683761 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.018250
|
||
|
||
Printed all double excitations greater than 0.199166
|
||
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= 0.203953
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.202872 5.520434
|
||
2 0.221969 6.040094
|
||
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= 0.221969
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.202525 5.510987
|
||
2 0.221622 6.030634
|
||
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= 0.221622
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.202532 5.511166
|
||
2 0.221628 6.030813
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.945625082215926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5112 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9040 %
|
||
|
||
Double Excitation Contribution : 2.0960 %
|
||
|
||
||T1||/||T2|| : 6.8344
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | -0.696983 |
|
||
| 7 2 | 1 1 | 4 | | 0.696983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006498 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006498 |
|
||
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.011246 |
|
||
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.011246 |
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.010265 |
|
||
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.008150 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.010265 |
|
||
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.008150 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014891 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.005850 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014891 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.005850 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012288 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.005879 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.026711 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.011012 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.025633 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.014901 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014505 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016783 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.016040 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012288 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.005879 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.025633 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.014901 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.026711 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.011012 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014505 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.016040 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016783 |
|
||
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | -0.009861 |
|
||
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | 0.009861 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022429 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022429 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.008087 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | -0.006208 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006068 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.010029 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.007579 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.013662 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.010029 |
|
||
| 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | -0.005836 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.006104 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.012482 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006780 |
|
||
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.007214 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.012482 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.024337 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.008544 |
|
||
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.007214 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.024337 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006780 |
|
||
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.007599 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.007553 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022429 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022429 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.008087 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | 0.006208 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006068 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.007579 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.013662 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.010029 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.010029 |
|
||
| 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | 0.005836 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006780 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.006104 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.012482 |
|
||
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.007214 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.012482 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.008544 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.024337 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006780 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.007214 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.024337 |
|
||
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.007599 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.007553 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012288 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.012633 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.008595 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014505 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.007780 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.012635 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.005879 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.011582 |
|
||
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.008612 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019740 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.008502 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.007195 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007287 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.011554 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.012483 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020484 |
|
||
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | -0.007591 |
|
||
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | -0.006304 |
|
||
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006734 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.005879 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.012633 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.008595 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.011554 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012288 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.012483 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.011582 |
|
||
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.008612 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020484 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.008502 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.007195 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007287 |
|
||
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006734 |
|
||
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | 0.006304 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014505 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019740 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.007780 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.012635 |
|
||
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | 0.007591 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
Printed all single excitations greater than 0.197893
|
||
|
||
Printed all double excitations greater than 0.005791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3406 %
|
||
|
||
Double Excitation Contribution : 3.6594 %
|
||
|
||
||T1||/||T2|| : 5.1310
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | 0.691819 |
|
||
| 7 2 | 1 1 | 4 | | 0.691819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.066336 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.055220 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.066336 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.055220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.196306
|
||
|
||
Printed all double excitations greater than 0.038259
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.202532
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.202895 5.521047
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.202895
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.202888 5.520864
|
||
|
||
Converged root to diff. 0.000007 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.964365344447216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9008 %
|
||
|
||
Double Excitation Contribution : 2.0992 %
|
||
|
||
||T1||/||T2|| : 6.8292
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | -0.696969 |
|
||
| 7 2 | 1 1 | 4 | | 0.696969 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.006502 |
|
||
| 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.006502 |
|
||
| 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.011256 |
|
||
| 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.011256 |
|
||
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.010287 |
|
||
| 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.008166 |
|
||
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.010287 |
|
||
| 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.008166 |
|
||
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014901 |
|
||
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.005858 |
|
||
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014901 |
|
||
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.005858 |
|
||
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012289 |
|
||
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.005880 |
|
||
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.026777 |
|
||
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.011056 |
|
||
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.025690 |
|
||
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.014941 |
|
||
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014506 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016784 |
|
||
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.016041 |
|
||
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012289 |
|
||
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.005880 |
|
||
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.025690 |
|
||
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.014941 |
|
||
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.026777 |
|
||
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.011056 |
|
||
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014506 |
|
||
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.016041 |
|
||
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016784 |
|
||
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | -0.009870 |
|
||
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | 0.009870 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022432 |
|
||
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022432 |
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.008086 |
|
||
| 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | -0.006207 |
|
||
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006070 |
|
||
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.010032 |
|
||
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.007580 |
|
||
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.013664 |
|
||
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.010032 |
|
||
| 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | -0.005838 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.006108 |
|
||
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.012484 |
|
||
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006781 |
|
||
| 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.007216 |
|
||
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.012484 |
|
||
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.024341 |
|
||
| 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.008547 |
|
||
| 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.007216 |
|
||
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.024341 |
|
||
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006781 |
|
||
| 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | -0.007603 |
|
||
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.007555 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022432 |
|
||
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022432 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.008086 |
|
||
| 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | 0.006207 |
|
||
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006070 |
|
||
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.007580 |
|
||
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.013664 |
|
||
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.010032 |
|
||
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.010032 |
|
||
| 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | 0.005838 |
|
||
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006781 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.006108 |
|
||
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.012484 |
|
||
| 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.007216 |
|
||
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.012484 |
|
||
| 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.008547 |
|
||
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.024341 |
|
||
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006781 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.007216 |
|
||
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.024341 |
|
||
| 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | 0.007603 |
|
||
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.007555 |
|
||
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012289 |
|
||
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.012703 |
|
||
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.008633 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.014506 |
|
||
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.007781 |
|
||
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.012633 |
|
||
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.005880 |
|
||
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.011558 |
|
||
| 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.008615 |
|
||
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019733 |
|
||
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.008502 |
|
||
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.007197 |
|
||
| 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007288 |
|
||
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.011616 |
|
||
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.012518 |
|
||
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020476 |
|
||
| 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | -0.007592 |
|
||
| 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | -0.006305 |
|
||
| 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.006734 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.005880 |
|
||
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.012703 |
|
||
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.008633 |
|
||
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.011616 |
|
||
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012289 |
|
||
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.012518 |
|
||
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.011558 |
|
||
| 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.008615 |
|
||
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020476 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.008502 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.007197 |
|
||
| 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007288 |
|
||
| 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.006734 |
|
||
| 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | 0.006305 |
|
||
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.014506 |
|
||
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019733 |
|
||
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.007781 |
|
||
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.012633 |
|
||
| 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | 0.007592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
Printed all single excitations greater than 0.197890
|
||
|
||
Printed all double excitations greater than 0.005795
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2745
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.740843
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1471461534 4.0040505139
|
||
2 0.1767565183 4.8097895317
|
||
3 0.6453068535 17.5596927232
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.020107225474419
|
||
@@ 8 2 -108.990496860503939
|
||
@@ 8 3 -108.521946525356427
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4600 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0849 % / 0.4551 %
|
||
|
||
||T1||/||T2|| : 13.5720
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | 0.701631 |
|
||
| 7 2 | 1 1 | 4 | | 0.701631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016889 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016889 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.199459
|
||
|
||
|
||
Printed all double excitations greater than 0.014696
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9551 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1040 % / 0.9409 %
|
||
|
||
||T1||/||T2|| : 9.7314
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | -0.700763 |
|
||
| 7 2 | 1 1 | 4 | | 0.700763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.034543 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.030099 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.034543 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.030099 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.198952
|
||
|
||
|
||
Printed all double excitations greater than 0.020444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0712 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3759 % / 98.5529 %
|
||
|
||
||T1||/||T2|| : 0.1041
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 11 | | 0.038513 |
|
||
| 8 1 | 1 3 | 3 | | -0.094758 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.692736 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.692736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.020700
|
||
|
||
|
||
Printed all double excitations greater than 0.198926
|
||
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= 0.645307
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.149638 4.071864
|
||
2 0.179533 4.885332
|
||
3 0.649062 17.661865
|
||
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= 0.649062
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.149550 4.069459
|
||
2 0.179431 4.882559
|
||
3 0.648918 17.657967
|
||
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= 0.648918
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.149553 4.069551
|
||
2 0.179434 4.882658
|
||
3 0.648924 17.658113
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.518329649919650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0696 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4585 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0842 % / 0.4572 %
|
||
|
||
||T1||/||T2|| : 13.5526
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | 0.701575 |
|
||
| 7 2 | 1 1 | 4 | | 0.701575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016838 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016838 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.199458
|
||
|
||
|
||
Printed all double excitations greater than 0.014717
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9601 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1034 % / 0.9365 %
|
||
|
||
||T1||/||T2|| : 9.7551
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | -0.700733 |
|
||
| 7 2 | 1 1 | 4 | | 0.700733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.034333 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.029713 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.034333 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.029713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.198957
|
||
|
||
|
||
Printed all double excitations greater than 0.020395
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6581 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0814 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3748 % / 98.5438 %
|
||
|
||
||T1||/||T2|| : 0.1046
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 11 | | 0.038800 |
|
||
| 8 1 | 1 3 | 3 | | -0.095182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.692637 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.692637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.020798
|
||
|
||
|
||
Printed all double excitations greater than 0.198916
|
||
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= 0.179434
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157857 4.295517
|
||
2 0.188891 5.139972
|
||
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= 0.188891
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157736 4.292222
|
||
2 0.188749 5.136124
|
||
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= 0.188749
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157738 4.292271
|
||
2 0.188751 5.136179
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.978502257092458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4544 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0821 % / 0.4635 %
|
||
|
||
||T1||/||T2|| : 13.5012
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | 0.701377 |
|
||
| 7 2 | 1 1 | 4 | | 0.701377 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016640 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016640 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.199454
|
||
|
||
|
||
Printed all double excitations greater than 0.014773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9808 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1010 % / 0.9182 %
|
||
|
||
||T1||/||T2|| : 9.8545
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | -0.700631 |
|
||
| 7 2 | 1 1 | 4 | | 0.700631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.033507 |
|
||
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.028297 |
|
||
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.033507 |
|
||
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.028297 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.198978
|
||
|
||
|
||
Printed all double excitations greater than 0.020192
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.157738
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.158137 4.303116
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.158137
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.158132 4.302981
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.009121730001340
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4543 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0820 % / 0.4637 %
|
||
|
||
||T1||/||T2|| : 13.4998
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 7 | | 0.701371 |
|
||
| 7 2 | 1 1 | 4 | | 0.701371 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016636 |
|
||
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.199454
|
||
|
||
|
||
Printed all double excitations greater than 0.014775
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.7384464536
|
||
Total MP2 energy: -109.1863186696
|
||
Total CC2 energy: -109.2082738911
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7376655 | 20.07290 | 161898.871 | 88.83 |
|
||
| ^1Ag | 2 | 0.9191942 | 25.01255 | 201739.798 | 54.63 |
|
||
| ^1Ag | 3 | 0.9471626 | 25.77361 | 207878.162 | 63.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6811233 | 18.53431 | 149489.282 | 96.66 |
|
||
| ^3Ag | 2 | 0.9216399 | 25.07910 | 202276.576 | 92.11 |
|
||
| ^3Ag | 3 | 0.9496855 | 25.84226 | 208431.884 | 82.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4787098 | 13.02636 | 105064.650 | 85.09 |
|
||
| ^1B3u | 2 | 0.9764981 | 26.57186 | 214316.549 | 83.50 |
|
||
| ^1B3u | 3 | 1.0361368 | 28.19472 | 227405.737 | 93.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3939931 | 10.72110 | 86471.489 | 96.92 |
|
||
| ^3B3u | 2 | 0.9511561 | 25.88227 | 208754.624 | 92.31 |
|
||
| ^3B3u | 3 | 1.0067820 | 27.39593 | 220963.109 | 97.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4787097 | 13.02635 | 105064.630 | 85.09 |
|
||
| ^1B2u | 2 | 0.9764981 | 26.57186 | 214316.558 | 83.50 |
|
||
| ^1B2u | 3 | 1.0361373 | 28.19473 | 227405.848 | 93.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3939933 | 10.72110 | 86471.537 | 96.92 |
|
||
| ^3B2u | 2 | 0.9511561 | 25.88227 | 208754.626 | 92.31 |
|
||
| ^3B2u | 3 | 1.0067832 | 27.39596 | 220963.362 | 97.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.9471623 | 25.77360 | 207878.095 | 48.13 |
|
||
| ^1B1g | 2 | 0.9553302 | 25.99586 | 209670.752 | 48.70 |
|
||
| ^1B1g | 3 | 1.0702001 | 29.12162 | 234881.761 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.9496865 | 25.84228 | 208432.091 | 82.59 |
|
||
| ^3B1g | 2 | 0.9541663 | 25.96418 | 209415.288 | 78.70 |
|
||
| ^3B1g | 3 | 1.0701996 | 29.12161 | 234881.664 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2827526 | 7.69409 | 62057.022 | 97.66 |
|
||
| ^1B1u | 2 | 0.4149358 | 11.29098 | 91067.887 | 97.00 |
|
||
| ^1B1u | 3 | 0.6446322 | 17.54134 | 141480.418 | 94.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1635675 | 4.45090 | 35898.917 | 99.49 |
|
||
| ^3B1u | 2 | 0.2115659 | 5.75700 | 46433.338 | 99.46 |
|
||
| ^3B1u | 3 | 0.4748435 | 12.92115 | 104216.095 | 98.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2477759 | 6.74233 | 54380.533 | 94.55 |
|
||
| ^1B2g | 2 | 0.5599101 | 15.23593 | 122886.053 | 97.78 |
|
||
| ^1B2g | 3 | 0.8044868 | 21.89120 | 176564.441 | 84.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2076528 | 5.65052 | 45574.522 | 98.54 |
|
||
| ^3B2g | 2 | 0.5063309 | 13.77796 | 111126.783 | 99.41 |
|
||
| ^3B2g | 3 | 0.7783010 | 21.17865 | 170817.324 | 97.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2477759 | 6.74233 | 54380.533 | 94.55 |
|
||
| ^1B3g | 2 | 0.5599101 | 15.23593 | 122886.053 | 97.78 |
|
||
| ^1B3g | 3 | 0.8044868 | 21.89120 | 176564.441 | 84.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2076528 | 5.65052 | 45574.522 | 98.54 |
|
||
| ^3B3g | 2 | 0.5063309 | 13.77796 | 111126.783 | 99.41 |
|
||
| ^3B3g | 3 | 0.7783010 | 21.17865 | 170817.324 | 97.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2551391 | 6.94269 | 55996.570 | 98.17 |
|
||
| ^1Au | 2 | 0.2827522 | 7.69408 | 62056.944 | 97.66 |
|
||
| ^1Au | 3 | 1.1387633 | 30.98733 | 249929.663 | 90.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2115590 | 5.75681 | 46431.844 | 99.46 |
|
||
| ^3Au | 2 | 0.2501249 | 6.80625 | 54896.079 | 99.27 |
|
||
| ^3Au | 3 | 1.1305874 | 30.76485 | 248135.254 | 97.69 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.4706083489
|
||
2 ^1Ag -108.2890797280
|
||
3 ^1Ag -108.2611112846
|
||
1 ^3Ag -108.5271505997
|
||
2 ^3Ag -108.2866339896
|
||
3 ^3Ag -108.2585883427
|
||
1 ^1B3u -108.7295641160
|
||
2 ^1B3u -108.2317758363
|
||
3 ^1B3u -108.1721371047
|
||
1 ^3B3u -108.8142807939
|
||
2 ^3B3u -108.2571178293
|
||
3 ^3B3u -108.2014918792
|
||
1 ^1B2u -108.7295642102
|
||
2 ^1B2u -108.2317757927
|
||
3 ^1B2u -108.1721365982
|
||
1 ^3B2u -108.8142805765
|
||
2 ^3B2u -108.2571178203
|
||
3 ^3B2u -108.2014907247
|
||
1 ^1B1g -108.2611115893
|
||
2 ^1B1g -108.2529436440
|
||
3 ^1B1g -108.1380738327
|
||
1 ^3B1g -108.2585873981
|
||
2 ^3B1g -108.2541076217
|
||
3 ^3B1g -108.1380742739
|
||
1 ^1B1u -108.9255212935
|
||
2 ^1B1u -108.7933380635
|
||
3 ^1B1u -108.5636416680
|
||
1 ^3B1u -109.0447063898
|
||
2 ^3B1u -108.9967080326
|
||
3 ^3B1u -108.7334304193
|
||
1 ^1B2g -108.9604979482
|
||
2 ^1B2g -108.6483638316
|
||
3 ^1B2g -108.4037870971
|
||
1 ^3B2g -109.0006210863
|
||
2 ^3B2g -108.7019430081
|
||
3 ^3B2g -108.4299728872
|
||
1 ^1B3g -108.9604979482
|
||
2 ^1B3g -108.6483638316
|
||
3 ^1B3g -108.4037870971
|
||
1 ^3B3g -109.0006210863
|
||
2 ^3B3g -108.7019430081
|
||
3 ^3B3g -108.4299728872
|
||
1 ^1Au -108.9531347448
|
||
2 ^1Au -108.9255216454
|
||
3 ^1Au -108.0695105448
|
||
1 ^3Au -108.9967148435
|
||
2 ^3Au -108.9581489509
|
||
3 ^3Au -108.0776864759
|
||
|
||
|
||
Total SCF energy: -108.7384464536
|
||
Total RSTAR energy: -109.2082738911
|
||
Total CCSD energy: -109.1377555766
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.3703262 | 10.07709 | 81277.201 | 0.55 |
|
||
| ^1Ag | 2 | 0.4370404 | 11.89247 | 95919.286 | 0.00 |
|
||
| ^1Ag | 3 | 0.5148060 | 14.00858 | 112986.863 | 0.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.3691198 | 10.04426 | 81012.422 | 0.11 |
|
||
| ^3Ag | 2 | 0.5646704 | 15.36546 | 123930.833 | 5.26 |
|
||
| ^3Ag | 3 | 0.5699549 | 15.50926 | 125090.632 | 5.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4181304 | 11.37791 | 91769.016 | 45.37 |
|
||
| ^1B3u | 2 | 0.5414428 | 14.73341 | 118832.958 | 37.94 |
|
||
| ^1B3u | 3 | 0.5733569 | 15.60184 | 125837.304 | 17.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3791723 | 10.31780 | 83218.711 | 94.66 |
|
||
| ^3B3u | 2 | 0.4296857 | 11.69234 | 94305.099 | 1.61 |
|
||
| ^3B3u | 3 | 0.4785910 | 13.02312 | 105038.583 | 0.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4181304 | 11.37791 | 91769.016 | 45.37 |
|
||
| ^1B2u | 2 | 0.5414428 | 14.73341 | 118832.965 | 37.94 |
|
||
| ^1B2u | 3 | 0.5733569 | 15.60183 | 125837.291 | 17.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3791723 | 10.31780 | 83218.709 | 94.66 |
|
||
| ^3B2u | 2 | 0.4296857 | 11.69234 | 94305.106 | 1.61 |
|
||
| ^3B2u | 3 | 0.4924050 | 13.39902 | 108070.411 | 19.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.4370404 | 11.89247 | 95919.275 | 0.00 |
|
||
| ^1B1g | 2 | 0.5148060 | 14.00858 | 112986.863 | 0.05 |
|
||
| ^1B1g | 3 | 0.5260527 | 14.31462 | 115455.231 | 2.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.3691198 | 10.04426 | 81012.425 | 0.11 |
|
||
| ^3B1g | 2 | 0.4287069 | 11.66571 | 94090.298 | 0.40 |
|
||
| ^3B1g | 3 | 0.5406812 | 14.71268 | 118665.810 | 4.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2388774 | 6.50018 | 52427.521 | 96.11 |
|
||
| ^1B1u | 2 | 0.3986097 | 10.84672 | 87484.712 | 96.32 |
|
||
| ^1B1u | 3 | 0.6803248 | 18.51258 | 149314.042 | 92.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0990743 | 2.69595 | 21744.298 | 99.50 |
|
||
| ^3B1u | 2 | 0.1645137 | 4.47665 | 36106.585 | 99.43 |
|
||
| ^3B1u | 3 | 0.4507831 | 12.26643 | 98935.455 | 98.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2305267 | 6.27295 | 50594.772 | 94.38 |
|
||
| ^1B2g | 2 | 0.5129848 | 13.95903 | 112587.141 | 95.69 |
|
||
| ^1B2g | 3 | 0.6752723 | 18.37509 | 148205.137 | 47.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1840241 | 5.00755 | 40388.627 | 98.82 |
|
||
| ^3B2g | 2 | 0.4591138 | 12.49312 | 100763.829 | 99.10 |
|
||
| ^3B2g | 3 | 0.6679659 | 18.17628 | 146601.571 | 51.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2305267 | 6.27295 | 50594.772 | 94.38 |
|
||
| ^1B3g | 2 | 0.5129848 | 13.95903 | 112587.141 | 95.69 |
|
||
| ^1B3g | 3 | 0.6752723 | 18.37509 | 148205.137 | 47.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1840241 | 5.00755 | 40388.627 | 98.82 |
|
||
| ^3B3g | 2 | 0.4591138 | 12.49312 | 100763.829 | 99.10 |
|
||
| ^3B3g | 3 | 0.6679659 | 18.17628 | 146601.571 | 51.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2177757 | 5.92598 | 47796.251 | 97.53 |
|
||
| ^1Au | 2 | 0.2388774 | 6.50019 | 52427.533 | 96.11 |
|
||
| ^1Au | 3 | 0.9714603 | 26.43478 | 213210.888 | 0.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1645135 | 4.47664 | 36106.534 | 99.43 |
|
||
| ^3Au | 2 | 0.2015707 | 5.48502 | 44239.660 | 99.03 |
|
||
| ^3Au | 3 | 0.7408425 | 20.15935 | 162596.141 | 1.44 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.7674293947
|
||
2 ^1Ag -108.7007151492
|
||
3 ^1Ag -108.6229495462
|
||
1 ^3Ag -108.7686358185
|
||
2 ^3Ag -108.5730851459
|
||
3 ^3Ag -108.5678007140
|
||
1 ^1B3u -108.7196251690
|
||
2 ^1B3u -108.5963127748
|
||
3 ^1B3u -108.5643986275
|
||
1 ^3B3u -108.7585832274
|
||
2 ^3B3u -108.7080699250
|
||
3 ^3B3u -108.6591645757
|
||
1 ^1B2u -108.7196251684
|
||
2 ^1B2u -108.5963127418
|
||
3 ^1B2u -108.5643986843
|
||
1 ^3B2u -108.7585832348
|
||
2 ^3B2u -108.7080698917
|
||
3 ^3B2u -108.6453505483
|
||
1 ^1B1g -108.7007151970
|
||
2 ^1B1g -108.6229495471
|
||
3 ^1B1g -108.6117028347
|
||
1 ^3B1g -108.7686358065
|
||
2 ^3B1g -108.7090486287
|
||
3 ^3B1g -108.5970743578
|
||
1 ^1B1u -108.8988782127
|
||
2 ^1B1u -108.7391458959
|
||
3 ^1B1u -108.4574307370
|
||
1 ^3B1u -109.0386812621
|
||
2 ^3B1u -108.9732418670
|
||
3 ^3B1u -108.6869724728
|
||
1 ^1B2g -108.9072288324
|
||
2 ^1B2g -108.6247708118
|
||
3 ^1B2g -108.4624832782
|
||
1 ^3B2g -108.9537314478
|
||
2 ^3B2g -108.6786417842
|
||
3 ^3B2g -108.4697896645
|
||
1 ^1B3g -108.9072288324
|
||
2 ^1B3g -108.6247708118
|
||
3 ^1B3g -108.4624832782
|
||
1 ^3B3g -108.9537314478
|
||
2 ^3B3g -108.6786417842
|
||
3 ^3B3g -108.4697896645
|
||
1 ^1Au -108.9199798317
|
||
2 ^1Au -108.8988781586
|
||
3 ^1Au -108.1662952824
|
||
1 ^3Au -108.9732420995
|
||
2 ^3Au -108.9361848510
|
||
3 ^3Au -108.3969130384
|
||
|
||
|
||
Total SCF energy: -108.7384464536
|
||
Total RSTAR energy: -109.1377555766
|
||
Total CC3 energy: -109.1672533788
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.3133973 | 8.52798 | 68782.763 | 0.41 |
|
||
| ^1Ag | 2 | 0.3875673 | 10.54624 | 85061.185 | 0.00 |
|
||
| ^1Ag | 3 | 0.4479053 | 12.18812 | 98303.843 | 0.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.3157767 | 8.59272 | 69304.982 | 0.11 |
|
||
| ^3Ag | 2 | 0.4927899 | 13.40950 | 108154.884 | 2.40 |
|
||
| ^3Ag | 3 | 0.4933941 | 13.42594 | 108287.492 | 2.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3633150 | 9.88630 | 79738.426 | 21.71 |
|
||
| ^1B3u | 2 | 0.4366954 | 11.88309 | 95843.565 | 0.03 |
|
||
| ^1B3u | 3 | 0.4785936 | 13.02319 | 105039.149 | 10.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3492870 | 9.50458 | 76659.637 | 23.36 |
|
||
| ^3B3u | 2 | 0.3611292 | 9.82682 | 79258.691 | 63.32 |
|
||
| ^3B3u | 3 | 0.4026908 | 10.95777 | 88380.417 | 0.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3633150 | 9.88630 | 79738.426 | 21.71 |
|
||
| ^1B2u | 2 | 0.4366954 | 11.88309 | 95843.566 | 0.03 |
|
||
| ^1B2u | 3 | 0.4785938 | 13.02320 | 105039.188 | 10.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3492871 | 9.50459 | 76659.660 | 23.36 |
|
||
| ^3B2u | 2 | 0.3611360 | 9.82701 | 79260.196 | 63.35 |
|
||
| ^3B2u | 3 | 0.4214725 | 11.46885 | 92502.525 | 69.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.3875662 | 10.54621 | 85060.958 | 0.00 |
|
||
| ^1B1g | 2 | 0.4479051 | 12.18812 | 98303.800 | 0.04 |
|
||
| ^1B1g | 3 | 0.4665654 | 12.69589 | 102399.272 | 0.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.3157783 | 8.59276 | 69305.323 | 0.11 |
|
||
| ^3B1g | 2 | 0.3674561 | 9.99899 | 80647.289 | 0.30 |
|
||
| ^3B1g | 3 | 0.4616206 | 12.56134 | 101314.009 | 0.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2216260 | 6.03075 | 48641.291 | 96.34 |
|
||
| ^1B1u | 2 | 0.3389885 | 9.22435 | 74399.368 | 96.75 |
|
||
| ^1B1u | 3 | 0.6174122 | 16.80064 | 135506.312 | 91.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1014926 | 2.76176 | 22275.058 | 99.48 |
|
||
| ^3B1u | 2 | 0.1581333 | 4.30303 | 34706.242 | 99.45 |
|
||
| ^3B1u | 3 | 0.4438821 | 12.07865 | 97420.862 | 98.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2231173 | 6.07133 | 48968.578 | 93.70 |
|
||
| ^1B2g | 2 | 0.4943723 | 13.45255 | 108502.172 | 94.31 |
|
||
| ^1B2g | 3 | 0.6105434 | 16.61373 | 133998.787 | 33.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1786522 | 4.86137 | 39209.635 | 98.72 |
|
||
| ^3B2g | 2 | 0.4459993 | 12.13626 | 97885.540 | 98.91 |
|
||
| ^3B2g | 3 | 0.5840121 | 15.89178 | 128175.849 | 14.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2231173 | 6.07133 | 48968.578 | 93.70 |
|
||
| ^1B3g | 2 | 0.4943723 | 13.45255 | 108502.172 | 94.31 |
|
||
| ^1B3g | 3 | 0.6105434 | 16.61373 | 133998.787 | 33.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1786522 | 4.86137 | 39209.635 | 98.72 |
|
||
| ^3B3g | 2 | 0.4459993 | 12.13626 | 97885.540 | 98.91 |
|
||
| ^3B3g | 3 | 0.5840121 | 15.89178 | 128175.849 | 14.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2028880 | 5.52086 | 44528.776 | 97.90 |
|
||
| ^1Au | 2 | 0.2216283 | 6.03081 | 48641.788 | 96.34 |
|
||
| ^1Au | 3 | 0.8187423 | 22.27911 | 179693.157 | 0.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1581316 | 4.30298 | 34705.885 | 99.45 |
|
||
| ^3Au | 2 | 0.1887511 | 5.13618 | 41426.082 | 98.98 |
|
||
| ^3Au | 3 | 0.6489237 | 17.65811 | 142422.295 | 1.08 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8538560494
|
||
2 ^1Ag -108.7796861005
|
||
3 ^1Ag -108.7193481074
|
||
1 ^3Ag -108.8514766455
|
||
2 ^3Ag -108.6744634640
|
||
3 ^3Ag -108.6738592590
|
||
1 ^1B3u -108.8039383737
|
||
2 ^1B3u -108.7305579615
|
||
3 ^1B3u -108.6886597969
|
||
1 ^3B3u -108.8179663668
|
||
2 ^3B3u -108.8061242089
|
||
3 ^3B3u -108.7645625663
|
||
1 ^1B2u -108.8039383740
|
||
2 ^1B2u -108.7305579582
|
||
3 ^1B2u -108.6886596190
|
||
1 ^3B2u -108.8179662652
|
||
2 ^3B2u -108.8061173516
|
||
3 ^3B2u -108.7457808610
|
||
1 ^1B1g -108.7796871345
|
||
2 ^1B1g -108.7193483045
|
||
3 ^1B1g -108.7006879606
|
||
1 ^3B1g -108.8514750899
|
||
2 ^3B1g -108.7997972896
|
||
3 ^3B1g -108.7056327817
|
||
1 ^1B1u -108.9456273497
|
||
2 ^1B1u -108.8282649133
|
||
3 ^1B1u -108.5498411870
|
||
1 ^3B1u -109.0657607450
|
||
2 ^3B1u -109.0091201039
|
||
3 ^3B1u -108.7233712685
|
||
1 ^1B2g -108.9441361190
|
||
2 ^1B2g -108.6728811030
|
||
3 ^1B2g -108.5567099757
|
||
1 ^3B2g -108.9886011328
|
||
2 ^3B2g -108.7212540379
|
||
3 ^3B2g -108.5832412354
|
||
1 ^1B3g -108.9441361190
|
||
2 ^1B3g -108.6728811030
|
||
3 ^1B3g -108.5567099757
|
||
1 ^3B3g -108.9886011328
|
||
2 ^3B3g -108.7212540379
|
||
3 ^3B3g -108.5832412354
|
||
1 ^1Au -108.9643653444
|
||
2 ^1Au -108.9456250822
|
||
3 ^1Au -108.3485111041
|
||
1 ^3Au -109.0091217300
|
||
2 ^3Au -108.9785022571
|
||
3 ^3Au -108.5183296499
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1968.680 431.118
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:33:15 2019
|
||
Host name : nazare086.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 32 minutes 49 seconds
|
||
Total wall time used in DALTON: 7 minutes 11 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:33:15 2019
|
||
Host name : nazare086.cluster
|