15902 lines
662 KiB
Plaintext
15902 lines
662 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 10:08:58 2019
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Host name : nazare079.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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||
Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
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||
C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
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||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVTZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 2.200
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 9.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 1.10000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * 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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|
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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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||
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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
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
F _1 18.998403
|
||
F _2 18.998403
|
||
|
||
Total mass: 37.996806 amu
|
||
Natural abundance: 100.000 %
|
||
|
||
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-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 94 70
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.1000000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 F x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 F y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 F z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 F x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 F y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
F _1 F _2
|
||
------ ------
|
||
F _1: 0.000000
|
||
F _2: 1.164190 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F _2 F _1 1.164190
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 12.874629 0.000000 1.000000 0.000000
|
||
IC 12.874629 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 39253.87 MHz ( 1.309368 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 36.818181818182 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F s 1 + 2
|
||
2 F s 3 + 4
|
||
3 F s 5 + 6
|
||
4 F s 7 + 8
|
||
5 F pz 13 - 14
|
||
6 F pz 19 - 20
|
||
7 F pz 25 - 26
|
||
8 F dxx 27 + 28
|
||
9 F dyy 33 + 34
|
||
10 F dzz 37 + 38
|
||
11 F dxx 39 + 40
|
||
12 F dyy 45 + 46
|
||
13 F dzz 49 + 50
|
||
14 F fxxz 55 - 56
|
||
15 F fyyz 65 - 66
|
||
16 F fzzz 69 - 70
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
17 F px 9 + 10
|
||
18 F px 15 + 16
|
||
19 F px 21 + 22
|
||
20 F dxz 31 - 32
|
||
21 F dxz 43 - 44
|
||
22 F fxxx 51 + 52
|
||
23 F fxyy 57 + 58
|
||
24 F fxzz 61 + 62
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
25 F py 11 + 12
|
||
26 F py 17 + 18
|
||
27 F py 23 + 24
|
||
28 F dyz 35 - 36
|
||
29 F dyz 47 - 48
|
||
30 F fxxy 53 + 54
|
||
31 F fyyy 63 + 64
|
||
32 F fyzz 67 + 68
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
33 F dxy 29 + 30
|
||
34 F dxy 41 + 42
|
||
35 F fxyz 59 - 60
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
36 F s 1 - 2
|
||
37 F s 3 - 4
|
||
38 F s 5 - 6
|
||
39 F s 7 - 8
|
||
40 F pz 13 + 14
|
||
41 F pz 19 + 20
|
||
42 F pz 25 + 26
|
||
43 F dxx 27 - 28
|
||
44 F dyy 33 - 34
|
||
45 F dzz 37 - 38
|
||
46 F dxx 39 - 40
|
||
47 F dyy 45 - 46
|
||
48 F dzz 49 - 50
|
||
49 F fxxz 55 + 56
|
||
50 F fyyz 65 + 66
|
||
51 F fzzz 69 + 70
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
52 F px 9 - 10
|
||
53 F px 15 - 16
|
||
54 F px 21 - 22
|
||
55 F dxz 31 + 32
|
||
56 F dxz 43 + 44
|
||
57 F fxxx 51 - 52
|
||
58 F fxyy 57 - 58
|
||
59 F fxzz 61 - 62
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
60 F py 11 - 12
|
||
61 F py 17 - 18
|
||
62 F py 23 - 24
|
||
63 F dyz 35 + 36
|
||
64 F dyz 47 + 48
|
||
65 F fxxy 53 - 54
|
||
66 F fyyy 63 - 64
|
||
67 F fyzz 67 - 68
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
68 F dxy 29 - 30
|
||
69 F dxy 41 - 42
|
||
70 F fxyz 59 + 60
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
|
||
HERMIT - Megabytes written: 4.644
|
||
|
||
Time used in TWOINT is 0.36 seconds
|
||
Total CPU time used in HERMIT: 0.38 seconds
|
||
Total wall time used in HERMIT: 0.09 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-26.391465 -1.938391 -0.768459
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.840192
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.840192
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.392756 -1.391026 -0.488304
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.619808
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.619808
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:08:58 2019
|
||
Host name : nazare079.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 18
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
|
||
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 18 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -198.467637757 2.83D+00 -1.98D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.997466
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.704888960 6.38D-01 -2.37D-01 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.994049
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.718238063 1.45D-01 -1.33D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.998222
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.719396404 4.40D-02 -1.16D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.996708
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.719484587 6.60D-03 -8.82D-05 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.997097
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.719486751 7.81D-04 -2.16D-06 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.997047
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.719486790 8.56D-05 -3.82D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.997050
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.719486790 7.54D-06 -5.26D-10 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.997050
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.719486790 5.69D-07 -4.04D-12 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -198.719486790156 5.69D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 18
|
||
Orbital occupations : 3 1 1 0 2 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -26.40180074 -1.95020659 -0.85235479 0.68538664 0.89128841
|
||
1.98405821 2.78918185 3.26041301 4.11238013 6.63908049
|
||
6.82048930 8.70341873 9.04657149 10.45331618 13.58664857
|
||
22.23691693
|
||
|
||
2 B3u -0.88691448 0.81126254 1.94359609 3.76220333 6.64232991
|
||
7.23659751 8.80534203 8.96762988
|
||
|
||
3 B2u -0.88691448 0.81126254 1.94359609 3.76220333 6.64232991
|
||
7.23659751 8.80534203 8.96762988
|
||
|
||
4 B1g 1.98405821 6.82048930 8.70341873
|
||
|
||
5 B1u -26.40130222 -1.41365076 0.35259743 0.81351774 1.30522226
|
||
2.42815212 3.13807741 3.52360353 6.27244691 7.83009678
|
||
8.71013839 8.94418168 10.05773803 13.35883500 14.75468201
|
||
22.29702219
|
||
|
||
6 B2g -0.59763827 0.95076225 3.09228046 4.18032052 7.40157720
|
||
8.61713889 9.07319228 9.92614153
|
||
|
||
7 B3g -0.59763827 0.95076225 3.09228046 4.18032052 7.40157720
|
||
8.61713889 9.07319228 9.92614153
|
||
|
||
8 Au 2.42815212 7.83009678 8.94418168
|
||
|
||
E(LUMO) : 0.35259743 au (symmetry 5)
|
||
- E(HOMO) : -0.59763827 au (symmetry 7)
|
||
------------------------------------------
|
||
gap : 0.95023570 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.156 0.031
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.719486790156
|
||
@ Nuclear repulsion: 36.818181818182
|
||
@ Electronic energy: -235.537668608338
|
||
|
||
@ Final gradient norm: 0.000000569079
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:08:59 2019
|
||
Host name : nazare079.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7038 -0.0027 0.0010 0.0340 -0.0258 0.0000 0.0855
|
||
2 F :s -0.0112 0.6427 0.2153 -0.2060 -0.0820 0.0000 0.3365
|
||
3 F :s 0.0039 -0.0015 -0.0101 -0.5225 -0.0779 -0.0000 -0.3754
|
||
4 F :s 0.0011 -0.0735 0.1496 2.0341 0.0614 -0.0000 0.7266
|
||
5 F :pz -0.0031 -0.1762 0.6448 -0.1093 0.0465 -0.0000 -0.1928
|
||
6 F :pz 0.0017 0.0006 0.0111 -0.0932 0.9381 -0.0000 0.9639
|
||
7 F :pz 0.0009 0.0414 -0.0471 0.1274 -1.0872 -0.0000 -0.5192
|
||
8 F :dxx 0.0008 -0.0017 0.0019 -0.0510 0.0004 0.0046 -0.0472
|
||
9 F :dyy 0.0008 -0.0017 0.0019 -0.0510 0.0004 -0.0046 -0.0472
|
||
10 F :dzz 0.0008 0.0045 -0.0068 -0.0523 -0.0107 -0.0000 -0.0201
|
||
11 F :dxx 0.0015 -0.0021 -0.0032 -0.3690 -0.0522 -0.3344 -0.5090
|
||
12 F :dyy 0.0015 -0.0021 -0.0032 -0.3690 -0.0522 0.3344 -0.5090
|
||
13 F :dzz 0.0015 0.0131 -0.0270 -0.3792 -0.0795 -0.0000 0.1516
|
||
14 F :fxxz 0.0001 0.0007 -0.0020 0.0063 -0.0625 0.0095 -0.0683
|
||
15 F :fyyz 0.0001 0.0007 -0.0020 0.0063 -0.0625 -0.0095 -0.0683
|
||
16 F :fzzz 0.0000 -0.0027 0.0022 0.0066 -0.0632 0.0000 -0.0598
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 F :s -0.6769 -0.0524 0.2269 -0.0000 -0.0000 -0.1308
|
||
2 F :s -3.0889 -0.2986 0.5707 -0.0000 -0.0000 -0.4024
|
||
3 F :s 0.9284 0.0489 -0.2495 0.0000 0.0000 0.1363
|
||
4 F :s -0.4997 0.1382 -0.2445 -0.0000 0.0000 0.0977
|
||
5 F :pz -0.2477 2.5560 0.3428 0.0000 0.0000 -0.2981
|
||
6 F :pz 0.6016 -3.9409 0.6904 -0.0000 -0.0000 3.3069
|
||
7 F :pz -0.0382 -0.1830 -0.2208 0.0000 0.0000 -0.4321
|
||
8 F :dxx 0.1342 0.0033 -0.1152 -0.0149 -0.4065 0.1570
|
||
9 F :dyy 0.1342 0.0033 -0.1152 0.0149 0.4065 0.1570
|
||
10 F :dzz 0.1349 -0.0051 0.1179 -0.0000 0.0000 -0.1886
|
||
11 F :dxx 0.7118 0.0449 0.0377 -0.0271 0.1877 -0.0507
|
||
12 F :dyy 0.7118 0.0449 0.0377 0.0271 -0.1877 -0.0507
|
||
13 F :dzz 0.7873 0.0550 -0.1364 0.0000 0.0000 0.1379
|
||
14 F :fxxz -0.0525 0.2540 0.0390 -0.3404 0.0228 -0.5823
|
||
15 F :fyyz -0.0525 0.2540 0.0390 0.3404 -0.0228 -0.5823
|
||
16 F :fzzz -0.0285 0.3121 -0.2907 0.0000 -0.0000 -0.4641
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.6675 -0.2127 0.2425 -2.4307 0.1321 -0.0000 0.0380
|
||
2 F :px 0.0089 -0.8918 -0.0883 3.9788 -0.6223 0.0000 3.0308
|
||
3 F :px -0.0355 0.8664 -0.0567 0.2462 0.0684 -0.0000 -0.3831
|
||
4 F :dxz -0.0064 0.0013 0.0091 0.0034 -0.1056 0.0000 -0.2812
|
||
5 F :dxz -0.0232 0.0377 0.5985 0.1158 0.1247 -0.0000 0.1631
|
||
6 F :fxxx -0.0013 0.0629 0.0064 -0.2889 -0.0297 -0.1436 -0.5154
|
||
7 F :fxyy -0.0013 0.0629 0.0064 -0.2889 -0.0297 0.4309 -0.5154
|
||
8 F :fxzz 0.0038 0.0619 0.0060 -0.2872 0.4835 -0.0000 -0.4901
|
||
|
||
Orbital 8
|
||
1 F :px 0.0774
|
||
2 F :px 0.9325
|
||
3 F :px -0.1517
|
||
4 F :dxz 0.7692
|
||
5 F :dxz -0.3333
|
||
6 F :fxxx -0.1897
|
||
7 F :fxyy -0.1897
|
||
8 F :fxzz -0.1183
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.6675 -0.2127 0.2425 -2.4307 0.1321 0.0000 0.0380
|
||
2 F :py 0.0089 -0.8918 -0.0883 3.9788 -0.6223 0.0000 3.0308
|
||
3 F :py -0.0355 0.8664 -0.0567 0.2462 0.0684 -0.0000 -0.3831
|
||
4 F :dyz -0.0064 0.0013 0.0091 0.0034 -0.1056 0.0000 -0.2812
|
||
5 F :dyz -0.0232 0.0377 0.5985 0.1158 0.1247 -0.0000 0.1631
|
||
6 F :fxxy -0.0013 0.0629 0.0064 -0.2889 -0.0297 0.4309 -0.5154
|
||
7 F :fyyy -0.0013 0.0629 0.0064 -0.2889 -0.0297 -0.1436 -0.5154
|
||
8 F :fyzz 0.0038 0.0619 0.0060 -0.2872 0.4835 -0.0000 -0.4901
|
||
|
||
Orbital 8
|
||
1 F :py 0.0774
|
||
2 F :py 0.9325
|
||
3 F :py -0.1517
|
||
4 F :dyz 0.7692
|
||
5 F :dyz -0.3333
|
||
6 F :fxxy -0.1897
|
||
7 F :fyyy -0.1897
|
||
8 F :fyzz -0.1183
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy -0.0092 0.0298 0.8130
|
||
2 F :dxy 0.6689 0.0542 -0.3754
|
||
3 F :fxyz -0.0189 0.6808 -0.0456
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7033 0.0021 0.0090 0.0585 -0.1440 -0.0000 -0.2458
|
||
2 F :s -0.0131 0.7173 -0.3145 0.1367 -0.7548 -0.0000 -0.9711
|
||
3 F :s 0.0047 0.0025 -0.0060 -0.2065 -0.7774 0.0000 0.1212
|
||
4 F :s -0.0011 0.0475 -0.9550 -0.1527 7.2676 -0.0000 2.8272
|
||
5 F :pz -0.0039 0.1638 0.6475 -0.5386 0.1298 0.0000 -0.9618
|
||
6 F :pz 0.0045 -0.0202 -0.0681 -0.3889 0.2485 -0.0000 0.6437
|
||
7 F :pz 0.0024 -0.0338 0.8646 1.3508 -2.7656 0.0000 -1.3110
|
||
8 F :dxx 0.0010 0.0015 -0.0059 -0.0269 -0.0517 0.0009 0.0367
|
||
9 F :dyy 0.0010 0.0015 -0.0059 -0.0269 -0.0517 -0.0009 0.0367
|
||
10 F :dzz 0.0010 -0.0019 0.0060 -0.0144 -0.0712 0.0000 0.0033
|
||
11 F :dxx 0.0020 0.0035 0.0034 -0.1038 -0.6180 -0.3783 -0.1820
|
||
12 F :dyy 0.0020 0.0035 0.0034 -0.1038 -0.6180 0.3783 -0.1820
|
||
13 F :dzz 0.0008 -0.0020 -0.0105 -0.2535 -0.5916 -0.0000 0.8093
|
||
14 F :fxxz -0.0002 0.0005 0.0067 0.0230 -0.0119 -0.0047 -0.0527
|
||
15 F :fyyz -0.0002 0.0005 0.0067 0.0230 -0.0119 0.0047 -0.0527
|
||
16 F :fzzz 0.0000 0.0011 0.0093 0.0336 -0.0136 0.0000 -0.0873
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 F :s 0.5067 0.0978 -0.0000 -0.0565 0.0000
|
||
2 F :s 2.4323 0.4940 -0.0000 -0.0730 0.0000
|
||
3 F :s -1.2056 -0.2811 -0.0000 -0.0900 -0.0000
|
||
4 F :s 4.3049 -0.1761 0.0000 1.9240 -0.0000
|
||
5 F :pz 0.1639 -2.4671 -0.0000 0.2011 -0.0000
|
||
6 F :pz -0.1368 5.0081 0.0000 1.1457 0.0000
|
||
7 F :pz -1.3939 0.8097 -0.0000 -1.0780 0.0000
|
||
8 F :dxx -0.1444 -0.0150 0.0878 0.1979 0.4048
|
||
9 F :dyy -0.1444 -0.0150 -0.0878 0.1979 -0.4048
|
||
10 F :dzz -0.1298 -0.0507 -0.0000 -0.4325 0.0000
|
||
11 F :dxx -1.1132 -0.1239 -0.0106 -0.3037 -0.2339
|
||
12 F :dyy -1.1132 -0.1239 0.0106 -0.3037 0.2339
|
||
13 F :dzz -0.8376 -1.0049 -0.0000 0.2953 -0.0000
|
||
14 F :fxxz 0.0095 -0.1491 -0.3584 -0.2208 0.0937
|
||
15 F :fyyz 0.0095 -0.1491 0.3584 -0.2208 -0.0937
|
||
16 F :fzzz 0.0248 -0.3370 0.0000 -0.2860 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7594 -0.1907 -0.4843 -2.5118 -0.0000 -0.2343 -0.1125
|
||
2 F :px -0.0019 -0.8950 0.7270 4.2665 0.0000 -0.1080 3.4901
|
||
3 F :px 0.0428 1.4049 -0.4238 0.0889 -0.0000 0.0285 -0.5985
|
||
4 F :dxz 0.0007 0.0109 -0.0024 0.0043 0.0000 -0.6097 -0.2395
|
||
5 F :dxz 0.0021 -0.0127 0.9758 -0.2982 -0.0000 0.2355 0.1322
|
||
6 F :fxxx 0.0004 0.0612 -0.0556 -0.2907 -0.1450 -0.0181 -0.5425
|
||
7 F :fxyy 0.0004 0.0612 -0.0556 -0.2907 0.4351 -0.0181 -0.5425
|
||
8 F :fxzz 0.0011 0.0613 -0.0420 -0.3247 -0.0000 0.3693 -0.5863
|
||
|
||
Orbital 8
|
||
1 F :px 0.5265
|
||
2 F :px -1.9895
|
||
3 F :px -0.1222
|
||
4 F :dxz -0.5587
|
||
5 F :dxz 0.8364
|
||
6 F :fxxx 0.3331
|
||
7 F :fxyy 0.3331
|
||
8 F :fxzz -0.2368
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7594 -0.1907 -0.4843 -2.5118 -0.0000 -0.2343 -0.1125
|
||
2 F :py -0.0019 -0.8950 0.7270 4.2665 0.0000 -0.1080 3.4901
|
||
3 F :py 0.0428 1.4049 -0.4238 0.0889 -0.0000 0.0285 -0.5985
|
||
4 F :dyz 0.0007 0.0109 -0.0024 0.0043 0.0000 -0.6097 -0.2395
|
||
5 F :dyz 0.0021 -0.0127 0.9758 -0.2982 -0.0000 0.2355 0.1322
|
||
6 F :fxxy 0.0004 0.0612 -0.0556 -0.2907 0.4351 -0.0181 -0.5425
|
||
7 F :fyyy 0.0004 0.0612 -0.0556 -0.2907 -0.1450 -0.0181 -0.5425
|
||
8 F :fyzz 0.0011 0.0613 -0.0420 -0.3247 -0.0000 0.3693 -0.5863
|
||
|
||
Orbital 8
|
||
1 F :py 0.5265
|
||
2 F :py -1.9895
|
||
3 F :py -0.1222
|
||
4 F :dyz -0.5587
|
||
5 F :dyz 0.8364
|
||
6 F :fxxy 0.3331
|
||
7 F :fyyy 0.3331
|
||
8 F :fyzz -0.2368
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy -0.0018 -0.1756 -0.8097
|
||
2 F :dxy 0.7566 0.0211 0.4678
|
||
3 F :fxyz 0.0093 0.7168 -0.1873
|
||
|
||
Total CPU time used in SIRIUS : 0.20 seconds
|
||
Total wall time used in SIRIUS : 0.04 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:08:59 2019
|
||
Host name : nazare079.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 95
|
||
Number of t2 amplitudes : 20492
|
||
Total number of amplitudes in ccsd : 20587
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -199.2504833836646583
|
||
Iter. 1: Coupled cluster CC2 energy : -199.2504583967573808
|
||
Iter. 2: Coupled cluster CC2 energy : -199.2541570560531170
|
||
Iter. 3: Coupled cluster CC2 energy : -199.2545006741830491
|
||
Iter. 4: Coupled cluster CC2 energy : -199.2544549413892980
|
||
Iter. 5: Coupled cluster CC2 energy : -199.2544536007113720
|
||
Iter. 6: Coupled cluster CC2 energy : -199.2544575438626850
|
||
Iter. 7: Coupled cluster CC2 energy : -199.2544573032644450
|
||
Iter. 8: Coupled cluster CC2 energy : -199.2544572859829657
|
||
Iter. 9: Coupled cluster CC2 energy : -199.2544572858953700
|
||
|
||
CC2 energy converged to within 0.10D-07 is -199.254457285895
|
||
Final 2-norm of the CC vector function: 3.68722115D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7194867902
|
||
|
||
Total MP2 energy: -199.2504833837
|
||
|
||
Total CC2 energy: -199.2544572859
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 20587
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0849355967 29.5225993649
|
||
2 1.1138437949 30.3092314516
|
||
3 1.1456674487 31.1751971241
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.169521689192550
|
||
@@ 1 2 -198.140613491043439
|
||
@@ 1 3 -198.108789837171372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5226 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0490 %
|
||
|
||
Double Excitation Contribution : 2.9510 %
|
||
|
||
||T1||/||T2|| : 5.7347
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | 0.681987 |
|
||
| 7 7 | 1 1 | 89 | | -0.681987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | -0.035476 |
|
||
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | 0.035476 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | 11130 | 0.046032 |
|
||
| 7 5 3 1 | 1 1 1 3 | 50 29 | 11452 | -0.046032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.197027
|
||
|
||
Printed all double excitations greater than 0.034357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.3092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1148 %
|
||
|
||
Double Excitation Contribution : 3.8852 %
|
||
|
||
||T1||/||T2|| : 4.9738
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.716380 |
|
||
| 5 5 | 1 2 | 68 | | 0.544109 |
|
||
| 6 6 | 1 1 | 82 | | -0.264263 |
|
||
| 7 7 | 1 1 | 89 | | -0.264263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | 0.042626 |
|
||
| 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | -0.071264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.196076
|
||
|
||
Printed all double excitations greater than 0.039422
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.1752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1251 %
|
||
|
||
Double Excitation Contribution : 4.8749 %
|
||
|
||
||T1||/||T2|| : 4.4174
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.356556 |
|
||
| 2 2 | 1 1 | 40 | | -0.341921 |
|
||
| 3 3 | 1 1 | 47 | | -0.341921 |
|
||
| 6 6 | 1 1 | 82 | | 0.534927 |
|
||
| 7 7 | 1 1 | 89 | | 0.534927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.044220 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | 11130 | 0.055629 |
|
||
| 7 5 3 1 | 1 1 1 3 | 50 29 | 11452 | 0.055629 |
|
||
| 2 5 6 1 | 1 1 1 3 | 83 29 | 13630 | -0.060378 |
|
||
| 3 5 7 1 | 1 1 1 3 | 90 29 | 14232 | -0.060378 |
|
||
| 3 2 7 6 | 1 1 1 1 | 90 83 | 14286 | 0.050967 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.195064
|
||
|
||
Printed all double excitations greater than 0.044158
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 41079
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9953441974 27.0846933775
|
||
2 1.0539815824 28.6802977888
|
||
3 1.0665392942 29.0220105096
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.259113088463010
|
||
@@ 1 2 -198.200475703498029
|
||
@@ 1 3 -198.187917991691592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3194 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2896 % / 0.3910 %
|
||
|
||
||T1||/||T2|| : 12.0801
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.216316 |
|
||
| 2 2 | 1 1 | 40 | | 0.289388 |
|
||
| 3 3 | 1 1 | 47 | | 0.289388 |
|
||
| 5 5 | 1 2 | 68 | | 0.335254 |
|
||
| 6 6 | 1 1 | 82 | | 0.569844 |
|
||
| 7 7 | 1 1 | 89 | | 0.569844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.018847 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | -0.018204 |
|
||
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | -0.018204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.199318
|
||
|
||
|
||
Printed all double excitations greater than 0.016500
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0813 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2928 % / 0.6259 %
|
||
|
||
||T1||/||T2|| : 10.3851
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 40 | | 0.239399 |
|
||
| 3 3 | 1 1 | 47 | | -0.239399 |
|
||
| 6 6 | 1 1 | 82 | | 0.660811 |
|
||
| 7 7 | 1 1 | 89 | | -0.660811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.025730 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 11130 | 0.019414 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | -0.019949 |
|
||
| 7 5 3 1 | 1 1 1 3 | 50 29 | (+) 11452 | -0.019414 |
|
||
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | 0.019949 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.199079
|
||
|
||
|
||
Printed all double excitations greater than 0.019170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.0220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9425 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2967 % / 0.7608 %
|
||
|
||
||T1||/||T2|| : 9.6728
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.588684 |
|
||
| 5 5 | 1 2 | 68 | | -0.739325 |
|
||
| 5 5 | 2 2 | 69 | | 0.260911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | -0.022116 |
|
||
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | -0.023486 |
|
||
| 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | 0.024090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.198940
|
||
|
||
|
||
Printed all double excitations greater than 0.020567
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 52
|
||
Start vector guessed from diagonal
|
||
... selected element no. 53
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3691984511 10.0464009036
|
||
2 0.8994866718 24.4762774169
|
||
3 1.0748834554 29.2490666866
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.885258834757451
|
||
@@ 2 2 -198.354970614137954
|
||
@@ 2 3 -198.179573830465841
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1832 %
|
||
|
||
Double Excitation Contribution : 2.8168 %
|
||
|
||
||T1||/||T2|| : 5.8737
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.957339 |
|
||
| 5 6 | 2 1 | 53 | | -0.222457 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.069832 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.047716 |
|
||
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.039008 |
|
||
| 1 5 6 1 | 7 3 1 3 | 59 31 | 11483 | -0.035444 |
|
||
| 4 5 7 1 | 1 3 1 3 | 66 31 | 11490 | -0.034734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
Printed all single excitations greater than 0.197163
|
||
|
||
Printed all double excitations greater than 0.033567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8811 %
|
||
|
||
Double Excitation Contribution : 4.1189 %
|
||
|
||
||T1||/||T2|| : 4.8248
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.207855 |
|
||
| 5 6 | 2 1 | 53 | | 0.947399 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.044171 |
|
||
| 6 5 1 1 | 5 5 3 3 | 19 33 | 11579 | -0.040689 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.061382 |
|
||
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.049120 |
|
||
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.041097 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.195838
|
||
|
||
Printed all double excitations greater than 0.040590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8739 %
|
||
|
||
Double Excitation Contribution : 5.1261 %
|
||
|
||
||T1||/||T2|| : 4.3021
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.966571 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.050960 |
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.060498 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.050928 |
|
||
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.104826 |
|
||
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.066615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.194806
|
||
|
||
Printed all double excitations greater than 0.045282
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 52
|
||
Start vector guessed from diagonal
|
||
... selected element no. 53
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3105240904 8.4497903294
|
||
2 0.8778686015 23.8880198014
|
||
3 1.0454421304 28.4479274791
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.943933195529155
|
||
@@ 2 2 -198.376588684390470
|
||
@@ 2 3 -198.209015155512475
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1137 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2515 % / 0.6348 %
|
||
|
||
||T1||/||T2|| : 10.5748
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.961457 |
|
||
| 5 6 | 2 1 | 53 | | -0.244422 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.031522 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.022771 |
|
||
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.022988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.199112
|
||
|
||
|
||
Printed all double excitations greater than 0.018829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6512 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4423 % / 0.9066 %
|
||
|
||
||T1||/||T2|| : 8.5521
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.226802 |
|
||
| 5 6 | 2 1 | 53 | | 0.941422 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.035044 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.029615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
|
||
Printed all single excitations greater than 0.198647
|
||
|
||
|
||
Printed all double excitations greater than 0.023228
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1006 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6879 % / 1.2115 %
|
||
|
||
||T1||/||T2|| : 7.1867
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.958501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.030990 |
|
||
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.046852 |
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.029413 |
|
||
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.052340 |
|
||
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.033361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
|
||
Printed all single excitations greater than 0.198092
|
||
|
||
|
||
Printed all double excitations greater than 0.027563
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3691984511 10.0464009036
|
||
2 0.8994866718 24.4762774169
|
||
3 1.0748834554 29.2490666866
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.885258834757451
|
||
@@ 3 2 -198.354970614137954
|
||
@@ 3 3 -198.179573830465813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1832 %
|
||
|
||
Double Excitation Contribution : 2.8168 %
|
||
|
||
||T1||/||T2|| : 5.8737
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.957339 |
|
||
| 5 7 | 2 1 | 56 | | -0.222457 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.039008 |
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.069832 |
|
||
| 7 5 1 1 | 7 8 1 3 | 7 36 | 11771 | -0.034734 |
|
||
| 7 5 1 1 | 7 8 2 3 | 14 36 | 11778 | -0.035444 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.047716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
Printed all single excitations greater than 0.197163
|
||
|
||
Printed all double excitations greater than 0.033567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8811 %
|
||
|
||
Double Excitation Contribution : 4.1189 %
|
||
|
||
||T1||/||T2|| : 4.8248
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.207855 |
|
||
| 5 7 | 2 1 | 56 | | 0.947399 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.044171 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.061382 |
|
||
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.049120 |
|
||
| 3 5 5 1 | 4 9 1 3 | 42 37 | 11874 | -0.040689 |
|
||
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.041097 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.195838
|
||
|
||
Printed all double excitations greater than 0.040590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8739 %
|
||
|
||
Double Excitation Contribution : 5.1261 %
|
||
|
||
||T1||/||T2|| : 4.3021
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.966571 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.050960 |
|
||
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.104826 |
|
||
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.066615 |
|
||
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.050928 |
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.060498 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.194806
|
||
|
||
Printed all double excitations greater than 0.045282
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3105240904 8.4497903294
|
||
2 0.8778686015 23.8880198014
|
||
3 1.0454421304 28.4479274791
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.943933195529127
|
||
@@ 3 2 -198.376588684390470
|
||
@@ 3 3 -198.209015155512475
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1137 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2515 % / 0.6348 %
|
||
|
||
||T1||/||T2|| : 10.5748
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.961457 |
|
||
| 5 7 | 2 1 | 56 | | -0.244422 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.031522 |
|
||
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.022988 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.022771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.199112
|
||
|
||
|
||
Printed all double excitations greater than 0.018829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6512 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4423 % / 0.9066 %
|
||
|
||
||T1||/||T2|| : 8.5521
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.226802 |
|
||
| 5 7 | 2 1 | 56 | | 0.941422 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.035044 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.029615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
|
||
Printed all single excitations greater than 0.198647
|
||
|
||
|
||
Printed all double excitations greater than 0.023228
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1006 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6879 % / 1.2115 %
|
||
|
||
||T1||/||T2|| : 7.1867
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.958501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.030990 |
|
||
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.046852 |
|
||
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.052340 |
|
||
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.033361 |
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.029413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
|
||
Printed all single excitations greater than 0.198092
|
||
|
||
|
||
Printed all double excitations greater than 0.027563
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17504
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 30
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0813355606 29.4246373980
|
||
2 1.0849353789 29.5225934370
|
||
3 1.1964963793 32.5583226819
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.173121725344828
|
||
@@ 4 2 -198.169521907041712
|
||
@@ 4 3 -198.057960906636140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9932 %
|
||
|
||
Double Excitation Contribution : 3.0068 %
|
||
|
||
||T1||/||T2|| : 5.6796
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | 0.676675 |
|
||
| 7 6 | 1 1 | 30 | | -0.676673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.044654 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.044653 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9590
|
||
|
||
Printed all single excitations greater than 0.196970
|
||
|
||
Printed all double excitations greater than 0.034680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5226 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7134 %
|
||
|
||
Double Excitation Contribution : 3.2866 %
|
||
|
||
||T1||/||T2|| : 5.4246
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | 0.680809 |
|
||
| 7 6 | 1 1 | 30 | | 0.680805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.045954 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.045954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9650
|
||
|
||
Printed all single excitations greater than 0.196686
|
||
|
||
Printed all double excitations greater than 0.036258
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.5583 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7324 %
|
||
|
||
Double Excitation Contribution : 5.2676 %
|
||
|
||
||T1||/||T2|| : 4.2407
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.676999 |
|
||
| 3 2 | 1 1 | 10 | | 0.677017 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.077116 |
|
||
| 8 1 1 5 | 3 13 1 2 | 3 82 | 16819 | -0.048720 |
|
||
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.077119 |
|
||
| 6 1 3 5 | 3 10 1 1 | 19 66 | 16147 | -0.048723 |
|
||
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.047022 |
|
||
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.047020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.194661
|
||
|
||
Printed all double excitations greater than 0.045903
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34965
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 30
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0539814867 28.6802951839
|
||
2 1.0823174311 29.4513554543
|
||
3 1.1860978012 32.2753629789
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.200475799227149
|
||
@@ 4 2 -198.172139854813167
|
||
@@ 4 3 -198.068359484699499
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0813 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2928 % / 0.6259 %
|
||
|
||
||T1||/||T2|| : 10.3851
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.239400 |
|
||
| 3 2 | 1 1 | 10 | | 0.239398 |
|
||
| 6 7 | 1 1 | 37 | | 0.660811 |
|
||
| 7 6 | 1 1 | 30 | | 0.660810 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.019415 |
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.019950 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.019415 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.019950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.199079
|
||
|
||
|
||
Printed all double excitations greater than 0.019170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8576 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3631 % / 0.7793 %
|
||
|
||
||T1||/||T2|| : 9.3025
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | -0.683562 |
|
||
| 7 6 | 1 1 | 30 | | 0.683563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | -0.021934 |
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | 0.022603 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.021934 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.022604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
|
||
Printed all single excitations greater than 0.198854
|
||
|
||
|
||
Printed all double excitations greater than 0.021377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.2754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7986 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8175 % / 1.3839 %
|
||
|
||
||T1||/||T2|| : 6.6653
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.661714 |
|
||
| 3 2 | 1 1 | 10 | | 0.661630 |
|
||
| 6 7 | 1 1 | 37 | | -0.224642 |
|
||
| 7 6 | 1 1 | 30 | | -0.224621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.037223 |
|
||
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.037228 |
|
||
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.040095 |
|
||
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.040090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.197786
|
||
|
||
|
||
Printed all double excitations greater than 0.029674
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 20313
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 83
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7706792996 20.9712505247
|
||
2 0.9307295257 25.3264387201
|
||
3 1.0128077242 27.5599001150
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.483777986273253
|
||
@@ 5 2 -198.323727760169703
|
||
@@ 5 3 -198.241649561659415
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0622 %
|
||
|
||
Double Excitation Contribution : 2.9378 %
|
||
|
||
||T1||/||T2|| : 5.7480
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.267289 |
|
||
| 3 7 | 1 1 | 90 | | 0.267289 |
|
||
| 5 1 | 1 3 | 29 | | 0.890413 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.069865 |
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.052652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.197040
|
||
|
||
Printed all double excitations greater than 0.034280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6134 %
|
||
|
||
Double Excitation Contribution : 3.3866 %
|
||
|
||
||T1||/||T2|| : 5.3412
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | -0.692934 |
|
||
| 3 7 | 1 1 | 90 | | 0.692934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | -0.050018 |
|
||
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.050018 |
|
||
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.061139 |
|
||
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.061139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
Printed all single excitations greater than 0.196584
|
||
|
||
Printed all double excitations greater than 0.036805
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7833 %
|
||
|
||
Double Excitation Contribution : 4.2167 %
|
||
|
||
||T1||/||T2|| : 4.7660
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.608034 |
|
||
| 3 7 | 1 1 | 90 | | 0.608034 |
|
||
| 5 1 | 1 3 | 29 | | -0.356664 |
|
||
| 5 1 | 2 3 | 30 | | -0.242558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.060188 |
|
||
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.060188 |
|
||
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.058071 |
|
||
| 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.047266 |
|
||
| 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.047266 |
|
||
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.058071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
Printed all single excitations greater than 0.195738
|
||
|
||
Printed all double excitations greater than 0.041069
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 40530
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 83
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5852865430 15.9264569936
|
||
2 0.8725035454 23.7420291978
|
||
3 0.9076760415 24.6991215025
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.669170742927406
|
||
@@ 5 2 -198.381953740519378
|
||
@@ 5 3 -198.346781244428598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9265 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4447 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1581 % / 0.3973 %
|
||
|
||
||T1||/||T2|| : 13.3817
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.954182 |
|
||
| 5 1 | 2 3 | 30 | | -0.273033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.003677 |
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.005323 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.009480 |
|
||
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | -0.005782 |
|
||
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004765 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.007009 |
|
||
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.007009 |
|
||
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | -0.010644 |
|
||
| 5 1 1 1 | 3 3 1 3 | 3 29 | (-) 2691 | -0.003569 |
|
||
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.007258 |
|
||
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.004344 |
|
||
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.004344 |
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.014638 |
|
||
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.011171 |
|
||
| 5 1 1 1 | 14 3 3 3 | 42 29 | (+) 2730 | -0.003209 |
|
||
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | 0.006340 |
|
||
| 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.004042 |
|
||
| 5 1 1 1 | 3 4 1 3 | 3 30 | (-) 2787 | 0.003380 |
|
||
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.007911 |
|
||
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.007911 |
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.010862 |
|
||
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.005819 |
|
||
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.004128 |
|
||
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.004128 |
|
||
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.006767 |
|
||
| 5 1 1 1 | 8 7 1 3 | 8 33 | (-) 3080 | 0.002998 |
|
||
| 5 1 1 1 | 1 7 2 3 | 15 33 | (-) 3087 | 0.002998 |
|
||
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.004716 |
|
||
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | 0.006078 |
|
||
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | -0.003498 |
|
||
| 6 1 2 1 | 2 3 1 3 | 44 29 | (+) 2732 | 0.003826 |
|
||
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.009979 |
|
||
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.005218 |
|
||
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.004186 |
|
||
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.007046 |
|
||
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.008592 |
|
||
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.004093 |
|
||
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004442 |
|
||
| 7 1 3 1 | 1 7 1 3 | 50 33 | (+) 3122 | -0.003340 |
|
||
| 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003266 |
|
||
| 1 1 5 1 | 12 2 1 2 | 68 15 | (+) 1412 | 0.003434 |
|
||
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003462 |
|
||
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.004612 |
|
||
| 1 1 5 1 | 6 2 2 2 | 75 15 | (+) 1419 | 0.003434 |
|
||
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003462 |
|
||
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.004612 |
|
||
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.004186 |
|
||
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003759 |
|
||
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.007046 |
|
||
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.008592 |
|
||
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.004093 |
|
||
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004442 |
|
||
| 1 1 5 1 | 1 7 1 3 | 57 33 | (+) 3129 | -0.003340 |
|
||
| 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003266 |
|
||
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | -0.005407 |
|
||
| 2 1 6 1 | 5 2 1 3 | 87 28 | (+) 2679 | -0.003640 |
|
||
| 2 1 6 1 | 6 2 1 3 | 88 28 | (+) 2680 | -0.003581 |
|
||
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.005116 |
|
||
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.005074 |
|
||
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.003119 |
|
||
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | 0.003394 |
|
||
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.003537 |
|
||
| 2 2 6 2 | 4 3 1 1 | 86 42 | (+) 4022 | 0.003116 |
|
||
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003400 |
|
||
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.005074 |
|
||
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.003119 |
|
||
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | 0.003394 |
|
||
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.003537 |
|
||
| 1 3 5 3 | 10 3 2 1 | 79 49 | (+) 4687 | 0.003116 |
|
||
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003400 |
|
||
| 7 5 3 5 | 6 6 1 2 | 55 73 | (-) 6967 | 0.003040 |
|
||
| 1 5 5 5 | 3 2 1 2 | 59 69 | (-) 6587 | 0.003142 |
|
||
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.008287 |
|
||
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.003536 |
|
||
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.004393 |
|
||
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003778 |
|
||
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004487 |
|
||
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | -0.004375 |
|
||
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | -0.003511 |
|
||
| 6 6 2 6 | 2 3 1 1 | 44 84 | (+) 8012 | 0.003036 |
|
||
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003519 |
|
||
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.009132 |
|
||
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.011362 |
|
||
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.003536 |
|
||
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.004393 |
|
||
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003778 |
|
||
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004487 |
|
||
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | -0.004375 |
|
||
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | -0.003511 |
|
||
| 5 7 1 7 | 9 3 3 1 | 37 91 | (+) 8677 | 0.003036 |
|
||
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003519 |
|
||
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.009132 |
|
||
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.011362 |
|
||
| 5 2 2 1 | 3 2 1 3 | 24 16 | (-) 10164 | -0.003004 |
|
||
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003004 |
|
||
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.004195 |
|
||
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004112 |
|
||
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.004899 |
|
||
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.006342 |
|
||
| 6 1 1 2 | 1 3 3 1 | 15 24 | (+) 10699 | -0.003425 |
|
||
| 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.004502 |
|
||
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.007069 |
|
||
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.007393 |
|
||
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004012 |
|
||
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003004 |
|
||
| 5 3 3 1 | 3 2 1 3 | 27 16 | (-) 14791 | 0.003004 |
|
||
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.004195 |
|
||
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004112 |
|
||
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.004899 |
|
||
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.006342 |
|
||
| 7 1 1 3 | 1 3 3 1 | 15 27 | (+) 15527 | -0.003425 |
|
||
| 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.004502 |
|
||
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.007069 |
|
||
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.007393 |
|
||
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.199444
|
||
|
||
|
||
Printed all double excitations greater than 0.002981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0398 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3977 % / 0.5625 %
|
||
|
||
||T1||/||T2|| : 10.1561
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.685715 |
|
||
| 3 7 | 1 1 | 90 | | 0.685715 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.023888 |
|
||
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.023888 |
|
||
| 6 7 2 7 | 5 1 1 1 | 47 89 | (+) 8495 | -0.020490 |
|
||
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.021018 |
|
||
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.021018 |
|
||
| 6 7 3 6 | 1 1 1 1 | 17 30 | (+) 19632 | 0.020490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
|
||
Printed all single excitations greater than 0.199037
|
||
|
||
|
||
Printed all double excitations greater than 0.019598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8574 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3946 % / 0.7479 %
|
||
|
||
||T1||/||T2|| : 9.3017
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.697962 |
|
||
| 3 7 | 1 1 | 90 | | -0.697962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.024308 |
|
||
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.024308 |
|
||
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | 0.024378 |
|
||
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | -0.024378 |
|
||
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | -0.023524 |
|
||
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | 0.023524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.198854
|
||
|
||
|
||
Printed all double excitations greater than 0.021378
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 53
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6301327006 17.1467830185
|
||
2 0.8018442663 21.8192924056
|
||
3 1.0046146101 27.3369541377
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.624324585323109
|
||
@@ 6 2 -198.452613019641774
|
||
@@ 6 3 -198.249842675819139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1468 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9808 %
|
||
|
||
Double Excitation Contribution : 4.0192 %
|
||
|
||
||T1||/||T2|| : 4.8868
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 22 | | 0.951325 |
|
||
| 5 2 | 2 1 | 23 | | -0.219920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.099045 |
|
||
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.051593 |
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.061825 |
|
||
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.046159 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.055113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.195940
|
||
|
||
Printed all double excitations greater than 0.040096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8193 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2954 %
|
||
|
||
Double Excitation Contribution : 3.7046 %
|
||
|
||
||T1||/||T2|| : 5.0984
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.972492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.069816 |
|
||
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.049527 |
|
||
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.054475 |
|
||
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.045488 |
|
||
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.039075 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.048565 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.039431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.196260
|
||
|
||
Printed all double excitations greater than 0.038495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4346 %
|
||
|
||
Double Excitation Contribution : 3.5654 %
|
||
|
||
||T1||/||T2|| : 5.2007
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 54 | | 0.961680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 7 7 1 3 | 7 21 | 1927 | 0.063524 |
|
||
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.039521 |
|
||
| 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.047241 |
|
||
| 5 5 1 6 | 3 8 3 1 | 31 59 | 5599 | -0.046022 |
|
||
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.047654 |
|
||
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.039734 |
|
||
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.042710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.196402
|
||
|
||
Printed all double excitations greater than 0.037765
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 53
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5811373714 15.8135522922
|
||
2 0.7824030291 21.2902694330
|
||
3 0.9958940325 27.0996551506
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.673319914483926
|
||
@@ 6 2 -198.472054256755257
|
||
@@ 6 3 -198.258563253399842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8136 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8986 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2770 % / 0.8244 %
|
||
|
||
||T1||/||T2|| : 9.4760
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 22 | | 0.961269 |
|
||
| 5 2 | 2 1 | 23 | | -0.238141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.041163 |
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.028845 |
|
||
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.022289 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.026649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.198896
|
||
|
||
|
||
Printed all double excitations greater than 0.020989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7318 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4476 % / 0.8206 %
|
||
|
||
||T1||/||T2|| : 8.8235
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.983800 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.034321 |
|
||
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.024136 |
|
||
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.033664 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198728
|
||
|
||
|
||
Printed all double excitations greater than 0.022523
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0997 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7996 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3923 % / 0.8082 %
|
||
|
||
||T1||/||T2|| : 9.0721
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 54 | | 0.967862 |
|
||
| 5 2 | 2 1 | 23 | | -0.206082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 7 7 1 3 | 7 21 | (-) 1927 | 0.030946 |
|
||
| 1 2 5 1 | 6 7 2 3 | 75 21 | (-) 1995 | -0.022937 |
|
||
| 2 1 5 1 | 6 4 2 3 | 51 30 | (+) 8551 | -0.033302 |
|
||
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.022498 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.198796
|
||
|
||
|
||
Printed all double excitations greater than 0.021913
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6301327006 17.1467830185
|
||
2 0.8018442663 21.8192924056
|
||
3 1.0046146101 27.3369541377
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.624324585323109
|
||
@@ 7 2 -198.452613019641745
|
||
@@ 7 3 -198.249842675819139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1468 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9808 %
|
||
|
||
Double Excitation Contribution : 4.0192 %
|
||
|
||
||T1||/||T2|| : 4.8868
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 25 | | 0.951325 |
|
||
| 5 3 | 2 1 | 26 | | -0.219920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.099045 |
|
||
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.051593 |
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.061825 |
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.046159 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.055113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.195940
|
||
|
||
Printed all double excitations greater than 0.040096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8193 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2954 %
|
||
|
||
Double Excitation Contribution : 3.7046 %
|
||
|
||
||T1||/||T2|| : 5.0984
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.972492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.069816 |
|
||
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.049527 |
|
||
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.054475 |
|
||
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.039431 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.048565 |
|
||
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.039075 |
|
||
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.045488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.196260
|
||
|
||
Printed all double excitations greater than 0.038495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4346 %
|
||
|
||
Double Excitation Contribution : 3.5654 %
|
||
|
||
||T1||/||T2|| : 5.2007
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 57 | | 0.961680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 10 7 1 3 | 10 21 | 1930 | 0.063524 |
|
||
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.039521 |
|
||
| 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.047241 |
|
||
| 5 5 1 7 | 2 10 3 1 | 30 64 | 6078 | -0.046022 |
|
||
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.039734 |
|
||
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.047654 |
|
||
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.042710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.196402
|
||
|
||
Printed all double excitations greater than 0.037765
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5811373714 15.8135522922
|
||
2 0.7824030291 21.2902694330
|
||
3 0.9958940325 27.0996551506
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.673319914483926
|
||
@@ 7 2 -198.472054256755229
|
||
@@ 7 3 -198.258563253399842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8136 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8986 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2770 % / 0.8244 %
|
||
|
||
||T1||/||T2|| : 9.4760
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 25 | | 0.961269 |
|
||
| 5 3 | 2 1 | 26 | | -0.238141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.041163 |
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.028845 |
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.022289 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.026649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.198896
|
||
|
||
|
||
Printed all double excitations greater than 0.020989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7318 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4476 % / 0.8206 %
|
||
|
||
||T1||/||T2|| : 8.8235
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.983800 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.034321 |
|
||
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.024136 |
|
||
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.033664 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198728
|
||
|
||
|
||
Printed all double excitations greater than 0.022523
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0997 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7996 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3923 % / 0.8082 %
|
||
|
||
||T1||/||T2|| : 9.0721
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 57 | | 0.967862 |
|
||
| 5 3 | 2 1 | 26 | | -0.206082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 10 7 1 3 | 10 21 | (-) 1930 | 0.030946 |
|
||
| 1 3 5 1 | 9 7 2 3 | 78 21 | (-) 1998 | -0.022937 |
|
||
| 1 1 7 1 | 9 8 1 3 | 64 34 | (+) 11760 | -0.033302 |
|
||
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.022498 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.198796
|
||
|
||
|
||
Printed all double excitations greater than 0.021913
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17504
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 30
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9306534291 25.3243680258
|
||
2 0.9307297587 25.3264450600
|
||
3 1.3496142691 36.7248724104
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.323803856786355
|
||
@@ 8 2 -198.323727527182825
|
||
@@ 8 3 -197.904843016842705
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7533 %
|
||
|
||
Double Excitation Contribution : 3.2467 %
|
||
|
||
||T1||/||T2|| : 5.4590
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.692367 |
|
||
| 3 6 | 1 1 | 30 | | 0.693689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.049873 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.049777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.196726
|
||
|
||
Printed all double excitations greater than 0.036037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6134 %
|
||
|
||
Double Excitation Contribution : 3.3866 %
|
||
|
||
||T1||/||T2|| : 5.3412
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.693520 |
|
||
| 3 6 | 1 1 | 30 | | 0.692348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.049976 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.050060 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.196584
|
||
|
||
Printed all double excitations greater than 0.036805
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.7249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9072 %
|
||
|
||
Double Excitation Contribution : 5.0928 %
|
||
|
||
||T1||/||T2|| : 4.3169
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 17 | | 0.687755 |
|
||
| 7 2 | 1 1 | 10 | | 0.687751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 1 5 3 1 | 29 14 | 1277 | -0.047519 |
|
||
| 5 3 1 2 | 8 5 3 1 | 36 14 | 1284 | -0.047520 |
|
||
| 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | 0.073881 |
|
||
| 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | 0.073883 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.194841
|
||
|
||
Printed all double excitations greater than 0.045134
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34965
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 30
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9076768361 24.6991431245
|
||
2 0.9314621554 25.3463745872
|
||
3 1.3364339481 36.3662176333
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.346780449836103
|
||
@@ 8 2 -198.322995130510577
|
||
@@ 8 3 -197.918023337782415
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8575 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3946 % / 0.7479 %
|
||
|
||
||T1||/||T2|| : 9.3018
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.697969 |
|
||
| 3 6 | 1 1 | 30 | | 0.697955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.024306 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.024307 |
|
||
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.023523 |
|
||
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.023523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.198854
|
||
|
||
|
||
Printed all double excitations greater than 0.021378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7355 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4328 % / 0.8317 %
|
||
|
||
||T1||/||T2|| : 8.8366
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.700128 |
|
||
| 3 6 | 1 1 | 30 | | -0.700126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.025186 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.025187 |
|
||
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | 0.024359 |
|
||
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.024359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.198732
|
||
|
||
|
||
Printed all double excitations greater than 0.022490
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.3662 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9860 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7278 % / 1.2861 %
|
||
|
||
||T1||/||T2|| : 6.9752
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 17 | | 0.696903 |
|
||
| 7 2 | 1 1 | 10 | | 0.696842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.035081 |
|
||
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.037754 |
|
||
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | 0.035086 |
|
||
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | 0.037760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.197976
|
||
|
||
|
||
Printed all double excitations greater than 0.028383
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 95
|
||
Number of t2 amplitudes : 20492
|
||
Total number of amplitudes in ccsd : 20587
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.2544572858953700
|
||
Iter. 1: Coupled cluster CCSD energy : -199.2488166386912951
|
||
Iter. 2: Coupled cluster CCSD energy : -199.2551439478611144
|
||
Iter. 3: Coupled cluster CCSD energy : -199.2557752322386477
|
||
Iter. 4: Coupled cluster CCSD energy : -199.2558198948580639
|
||
Iter. 5: Coupled cluster CCSD energy : -199.2558304624202776
|
||
Iter. 6: Coupled cluster CCSD energy : -199.2558242410288187
|
||
Iter. 7: Coupled cluster CCSD energy : -199.2558222495448206
|
||
Iter. 8: Coupled cluster CCSD energy : -199.2558220440394621
|
||
Iter. 9: Coupled cluster CCSD energy : -199.2558219689780685
|
||
Iter. 10: Coupled cluster CCSD energy : -199.2558219668487141
|
||
|
||
CCSD energy converged to within 0.10D-07 is -199.255821966849
|
||
Final 2-norm of the CC vector function: 4.74088330D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7194867902
|
||
|
||
Total RSTAR energy: -199.2544572859
|
||
|
||
Total CCSD energy: -199.2558219668
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 20587
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9229433436 25.1145659259
|
||
2 0.9318281011 25.3563324771
|
||
3 1.0887395058 29.6261089956
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.332878623278077
|
||
@@ 1 2 -198.323993865731893
|
||
@@ 1 3 -198.167082461094225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3956 %
|
||
|
||
Double Excitation Contribution : 97.6044 %
|
||
|
||
||T1||/||T2|| : 0.1567
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | -0.107917 |
|
||
| 7 7 | 1 1 | 89 | | 0.107917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.595588 |
|
||
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.269436 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.595588 |
|
||
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.269436 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.202491 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.202491 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.030956
|
||
|
||
Printed all double excitations greater than 0.197590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.0541 %
|
||
|
||
Double Excitation Contribution : 91.9459 %
|
||
|
||
||T1||/||T2|| : 0.2960
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 68 | | -0.239913 |
|
||
| 6 6 | 1 1 | 82 | | 0.094470 |
|
||
| 7 7 | 1 1 | 89 | | 0.094470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.574430 |
|
||
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.255980 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.574430 |
|
||
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.255980 |
|
||
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.201306 |
|
||
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.201306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.056759
|
||
|
||
Printed all double excitations greater than 0.191777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4896 %
|
||
|
||
Double Excitation Contribution : 3.5104 %
|
||
|
||
||T1||/||T2|| : 5.2428
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 40 | | 0.201150 |
|
||
| 3 3 | 1 1 | 47 | | -0.201150 |
|
||
| 6 6 | 1 1 | 82 | | 0.664221 |
|
||
| 7 7 | 1 1 | 89 | | -0.664221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | -0.042051 |
|
||
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | 0.042051 |
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.045353 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.045353 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | 11130 | 0.042368 |
|
||
| 7 5 3 1 | 1 1 1 3 | 50 29 | 11452 | -0.042368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
Printed all single excitations greater than 0.196458
|
||
|
||
Printed all double excitations greater than 0.037472
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 41079
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9922714975 27.0010809596
|
||
2 1.0542578885 28.6878164602
|
||
3 1.0588215060 28.8119988106
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.263550469328351
|
||
@@ 1 2 -198.201564078353215
|
||
@@ 1 3 -198.197000460811353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0011 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2593 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2699 % / 0.4708 %
|
||
|
||
||T1||/||T2|| : 11.5764
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.213664 |
|
||
| 2 2 | 1 1 | 40 | | 0.306716 |
|
||
| 3 3 | 1 1 | 47 | | 0.306716 |
|
||
| 5 5 | 1 2 | 68 | | 0.365085 |
|
||
| 6 6 | 1 1 | 82 | | 0.551081 |
|
||
| 7 7 | 1 1 | 89 | | 0.551081 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.018444 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | -0.018312 |
|
||
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | -0.018312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.199258
|
||
|
||
|
||
Printed all double excitations greater than 0.017212
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1325 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2084 % / 0.6590 %
|
||
|
||
||T1||/||T2|| : 10.6902
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 40 | | 0.277569 |
|
||
| 3 3 | 1 1 | 47 | | -0.277569 |
|
||
| 6 6 | 1 1 | 82 | | 0.645835 |
|
||
| 7 7 | 1 1 | 89 | | -0.645835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.026711 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | -0.019074 |
|
||
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | 0.019074 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
|
||
Printed all single excitations greater than 0.199131
|
||
|
||
|
||
Printed all double excitations greater than 0.018627
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8120 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6480 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2635 % / 1.0885 %
|
||
|
||
||T1||/||T2|| : 8.5419
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.534895 |
|
||
| 5 5 | 1 2 | 68 | | -0.759726 |
|
||
| 5 5 | 2 2 | 69 | | 0.274632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | -0.029348 |
|
||
| 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | 0.028709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
|
||
Printed all single excitations greater than 0.198643
|
||
|
||
|
||
Printed all double excitations greater than 0.023255
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3679946797 10.0136446161
|
||
2 0.9042430723 24.6057056599
|
||
3 1.0813230922 29.4242981181
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.887827287163560
|
||
@@ 2 2 -198.351578894534867
|
||
@@ 2 3 -198.174498874607508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0136 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5306 %
|
||
|
||
Double Excitation Contribution : 3.4694 %
|
||
|
||
||T1||/||T2|| : 5.2748
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.952716 |
|
||
| 5 6 | 2 1 | 53 | | -0.227201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.089214 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.050811 |
|
||
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.046697 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.196500
|
||
|
||
Printed all double excitations greater than 0.037253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4617 %
|
||
|
||
Double Excitation Contribution : 4.5383 %
|
||
|
||
||T1||/||T2|| : 4.5863
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.215848 |
|
||
| 5 6 | 2 1 | 53 | | 0.939101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.059606 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.045478 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.057272 |
|
||
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.051224 |
|
||
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.050005 |
|
||
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.045457 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
Printed all single excitations greater than 0.195409
|
||
|
||
Printed all double excitations greater than 0.042607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0777 %
|
||
|
||
Double Excitation Contribution : 5.9223 %
|
||
|
||
||T1||/||T2|| : 3.9856
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.958269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.051461 |
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.050478 |
|
||
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.128967 |
|
||
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.072884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.193987
|
||
|
||
Printed all double excitations greater than 0.048672
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3077677513 8.3747865275
|
||
2 0.8808304691 23.9686163175
|
||
3 1.0509641467 28.5981891873
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.948054215569613
|
||
@@ 2 2 -198.374991497784663
|
||
@@ 2 3 -198.204857820127813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3748 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0019 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2046 % / 0.7936 %
|
||
|
||
||T1||/||T2|| : 9.9593
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.959054 |
|
||
| 5 6 | 2 1 | 53 | | -0.250840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.036793 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.024251 |
|
||
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.028058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.198999
|
||
|
||
|
||
Printed all double excitations greater than 0.019981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6536 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3299 % / 1.0164 %
|
||
|
||
||T1||/||T2|| : 8.5601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.220738 |
|
||
| 5 6 | 1 1 | 52 | | 0.236451 |
|
||
| 5 6 | 2 1 | 53 | | 0.931046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.029643 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.029577 |
|
||
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | -0.024095 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.198649
|
||
|
||
|
||
Printed all double excitations greater than 0.023207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0091 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5602 % / 1.4307 %
|
||
|
||
||T1||/||T2|| : 7.0163
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.946639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.045873 |
|
||
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.066100 |
|
||
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.037579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9508
|
||
|
||
|
||
Printed all single excitations greater than 0.197999
|
||
|
||
|
||
Printed all double excitations greater than 0.028220
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3679946797 10.0136446161
|
||
2 0.9042430723 24.6057056599
|
||
3 1.0813230922 29.4242981181
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.887827287163532
|
||
@@ 3 2 -198.351578894534839
|
||
@@ 3 3 -198.174498874607508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0136 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5306 %
|
||
|
||
Double Excitation Contribution : 3.4694 %
|
||
|
||
||T1||/||T2|| : 5.2748
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.952716 |
|
||
| 5 7 | 2 1 | 56 | | -0.227201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.046697 |
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.089214 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.050811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.196500
|
||
|
||
Printed all double excitations greater than 0.037253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4617 %
|
||
|
||
Double Excitation Contribution : 4.5383 %
|
||
|
||
||T1||/||T2|| : 4.5863
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.215848 |
|
||
| 5 7 | 2 1 | 56 | | 0.939101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.045478 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.059606 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.057272 |
|
||
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.051224 |
|
||
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.045457 |
|
||
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.050005 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
Printed all single excitations greater than 0.195409
|
||
|
||
Printed all double excitations greater than 0.042607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0777 %
|
||
|
||
Double Excitation Contribution : 5.9223 %
|
||
|
||
||T1||/||T2|| : 3.9856
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.958269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.051461 |
|
||
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.128967 |
|
||
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.072884 |
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.050478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.193987
|
||
|
||
Printed all double excitations greater than 0.048672
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3077677513 8.3747865275
|
||
2 0.8808304691 23.9686163175
|
||
3 1.0509641467 28.5981891873
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.948054215569613
|
||
@@ 3 2 -198.374991497784663
|
||
@@ 3 3 -198.204857820127785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3748 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0019 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2046 % / 0.7936 %
|
||
|
||
||T1||/||T2|| : 9.9593
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.959054 |
|
||
| 5 7 | 2 1 | 56 | | -0.250840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.036793 |
|
||
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.028058 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.024251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.198999
|
||
|
||
|
||
Printed all double excitations greater than 0.019981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6536 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3299 % / 1.0164 %
|
||
|
||
||T1||/||T2|| : 8.5601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.220738 |
|
||
| 5 7 | 1 1 | 55 | | 0.236451 |
|
||
| 5 7 | 2 1 | 56 | | 0.931046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.029643 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.029577 |
|
||
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | -0.024095 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.198649
|
||
|
||
|
||
Printed all double excitations greater than 0.023207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0091 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5602 % / 1.4307 %
|
||
|
||
||T1||/||T2|| : 7.0163
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.946639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.045873 |
|
||
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.066100 |
|
||
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.037579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9508
|
||
|
||
|
||
Printed all single excitations greater than 0.197999
|
||
|
||
|
||
Printed all double excitations greater than 0.028220
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17504
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9229430821 25.1145588098
|
||
2 1.0834261313 29.4815247221
|
||
3 1.0887393118 29.6261037190
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.332878884790347
|
||
@@ 4 2 -198.172395835540556
|
||
@@ 4 3 -198.167082655008187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3364 %
|
||
|
||
Double Excitation Contribution : 98.6636 %
|
||
|
||
||T1||/||T2|| : 0.1164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | -0.080602 |
|
||
| 7 6 | 1 1 | 30 | | -0.080602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.889670 |
|
||
| 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.201237 |
|
||
| 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.201237 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.302480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
Printed all single excitations greater than 0.023120
|
||
|
||
Printed all double excitations greater than 0.198659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9439 %
|
||
|
||
Double Excitation Contribution : 3.0561 %
|
||
|
||
||T1||/||T2|| : 5.6322
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.212040 |
|
||
| 3 2 | 1 1 | 10 | | -0.212040 |
|
||
| 6 7 | 1 1 | 37 | | 0.662380 |
|
||
| 7 6 | 1 1 | 30 | | -0.662380 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.041612 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.041612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.196920
|
||
|
||
Printed all double excitations greater than 0.034963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6247 %
|
||
|
||
Double Excitation Contribution : 4.3753 %
|
||
|
||
||T1||/||T2|| : 4.6750
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.200241 |
|
||
| 3 2 | 1 1 | 10 | | 0.200241 |
|
||
| 6 7 | 1 1 | 37 | | 0.661239 |
|
||
| 7 6 | 1 1 | 30 | | 0.661239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.090292 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.047720 |
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.042178 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.042178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.195576
|
||
|
||
Printed all double excitations greater than 0.041834
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34965
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8974956075 24.4220978023
|
||
2 1.0542622003 28.6879337909
|
||
3 1.0852555089 29.5313046180
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.358326359353953
|
||
@@ 4 2 -198.201559766528987
|
||
@@ 4 3 -198.170566457972654
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.3095 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2339 % / 95.4566 %
|
||
|
||
||T1||/||T2|| : 0.2122
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | 0.144857 |
|
||
| 7 6 | 1 1 | 30 | | -0.144857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.889210 |
|
||
| 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | 0.200348 |
|
||
| 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | 0.200348 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.252113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.041519
|
||
|
||
|
||
Printed all double excitations greater than 0.195643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1326 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2084 % / 0.6590 %
|
||
|
||
||T1||/||T2|| : 10.6906
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.277566 |
|
||
| 3 2 | 1 1 | 10 | | 0.277566 |
|
||
| 6 7 | 1 1 | 37 | | 0.645836 |
|
||
| 7 6 | 1 1 | 30 | | 0.645837 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.019069 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.019069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.199131
|
||
|
||
|
||
Printed all double excitations greater than 0.018627
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5313 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7522 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2410 % / 1.0068 %
|
||
|
||
||T1||/||T2|| : 8.8961
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | -0.222762 |
|
||
| 3 2 | 1 1 | 10 | | 0.222762 |
|
||
| 6 7 | 1 1 | 37 | | -0.665687 |
|
||
| 7 6 | 1 1 | 30 | | 0.665687 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.041041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.198748
|
||
|
||
|
||
Printed all double excitations greater than 0.022341
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 20313
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7689725177 20.9248066257
|
||
2 0.9342137486 25.4212492480
|
||
3 1.0232490333 27.8440225862
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.486849449160019
|
||
@@ 5 2 -198.321608218225919
|
||
@@ 5 3 -198.232572933598391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9248 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3124 %
|
||
|
||
Double Excitation Contribution : 3.6876 %
|
||
|
||
||T1||/||T2|| : 5.1106
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.261519 |
|
||
| 3 7 | 1 1 | 90 | | 0.261519 |
|
||
| 5 1 | 1 3 | 29 | | 0.888254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.088240 |
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.057736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.196278
|
||
|
||
Printed all double excitations greater than 0.038406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4184 %
|
||
|
||
Double Excitation Contribution : 3.5816 %
|
||
|
||
||T1||/||T2|| : 5.1885
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | -0.690939 |
|
||
| 3 7 | 1 1 | 90 | | 0.690939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | -0.049189 |
|
||
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.049189 |
|
||
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.060647 |
|
||
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.060647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.196386
|
||
|
||
Printed all double excitations greater than 0.037850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4672 %
|
||
|
||
Double Excitation Contribution : 4.5328 %
|
||
|
||
||T1||/||T2|| : 4.5892
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.607572 |
|
||
| 3 7 | 1 1 | 90 | | 0.607572 |
|
||
| 5 1 | 1 3 | 29 | | -0.343013 |
|
||
| 5 1 | 2 3 | 30 | | -0.256697 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.056755 |
|
||
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.056755 |
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.043674 |
|
||
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.054031 |
|
||
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.054031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.195415
|
||
|
||
Printed all double excitations greater than 0.042581
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 40530
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5760944077 15.6763262704
|
||
2 0.8726408932 23.7457666212
|
||
3 0.9095430641 24.7499257724
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.679727559102133
|
||
@@ 5 2 -198.383181073685336
|
||
@@ 5 3 -198.346278902762549
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3453 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1401 % / 0.5146 %
|
||
|
||
||T1||/||T2|| : 12.3183
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.951646 |
|
||
| 5 1 | 2 3 | 30 | | -0.278725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.003943 |
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.008113 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.010246 |
|
||
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | -0.007305 |
|
||
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004260 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.007376 |
|
||
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.007376 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.004175 |
|
||
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | -0.011568 |
|
||
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.005989 |
|
||
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.005865 |
|
||
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.005865 |
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.014036 |
|
||
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.009396 |
|
||
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | 0.006334 |
|
||
| 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.003654 |
|
||
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.007907 |
|
||
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.007907 |
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.013258 |
|
||
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.007303 |
|
||
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.004017 |
|
||
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.004017 |
|
||
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.008956 |
|
||
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.005984 |
|
||
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | 0.007091 |
|
||
| 5 1 1 1 | 8 8 3 3 | 36 34 | (-) 3204 | -0.003483 |
|
||
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | -0.003812 |
|
||
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.009973 |
|
||
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.006361 |
|
||
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.005299 |
|
||
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.006986 |
|
||
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.008929 |
|
||
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003537 |
|
||
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004287 |
|
||
| 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003383 |
|
||
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003468 |
|
||
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.005394 |
|
||
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003468 |
|
||
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.005394 |
|
||
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.005299 |
|
||
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004234 |
|
||
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.006986 |
|
||
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.008929 |
|
||
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003537 |
|
||
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004287 |
|
||
| 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003383 |
|
||
| 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003465 |
|
||
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | -0.005042 |
|
||
| 2 1 6 1 | 5 2 1 3 | 87 28 | (+) 2679 | -0.003449 |
|
||
| 2 1 6 1 | 6 2 1 3 | 88 28 | (+) 2680 | -0.003443 |
|
||
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.008197 |
|
||
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.004782 |
|
||
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.004151 |
|
||
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.003935 |
|
||
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003494 |
|
||
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.004782 |
|
||
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.004151 |
|
||
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.003935 |
|
||
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003494 |
|
||
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.008771 |
|
||
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.004758 |
|
||
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | 0.003329 |
|
||
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004431 |
|
||
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | -0.004205 |
|
||
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | -0.003437 |
|
||
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | 0.003355 |
|
||
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.009327 |
|
||
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.012677 |
|
||
| 1 6 5 6 | 13 2 2 1 | 82 83 | (-) 7954 | -0.003671 |
|
||
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.004758 |
|
||
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | 0.003329 |
|
||
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004431 |
|
||
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | -0.004205 |
|
||
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | -0.003437 |
|
||
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | 0.003355 |
|
||
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.009327 |
|
||
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.012677 |
|
||
| 1 7 5 7 | 6 2 2 1 | 75 90 | (-) 8619 | -0.003671 |
|
||
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008101 |
|
||
| 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.004208 |
|
||
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.003861 |
|
||
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.003496 |
|
||
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.008909 |
|
||
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.005909 |
|
||
| 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.003919 |
|
||
| 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.003624 |
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.004720 |
|
||
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.004596 |
|
||
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006299 |
|
||
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.007648 |
|
||
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004989 |
|
||
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.003788 |
|
||
| 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.003753 |
|
||
| 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.003753 |
|
||
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008101 |
|
||
| 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.004208 |
|
||
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.003861 |
|
||
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.003496 |
|
||
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.008909 |
|
||
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.005909 |
|
||
| 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.003919 |
|
||
| 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.003624 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.004720 |
|
||
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.004596 |
|
||
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006299 |
|
||
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.007648 |
|
||
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004989 |
|
||
| 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.003753 |
|
||
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.003788 |
|
||
| 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.003753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9937
|
||
|
||
|
||
Printed all single excitations greater than 0.199344
|
||
|
||
|
||
Printed all double excitations greater than 0.003237
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9835 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3294 % / 0.6871 %
|
||
|
||
||T1||/||T2|| : 9.8680
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.683009 |
|
||
| 3 7 | 1 1 | 90 | | 0.683009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.024750 |
|
||
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.024750 |
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.021784 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.021784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.198981
|
||
|
||
|
||
Printed all double excitations greater than 0.020164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7382 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2961 % / 0.9658 %
|
||
|
||
||T1||/||T2|| : 8.8459
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.696045 |
|
||
| 3 7 | 1 1 | 90 | | -0.696045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.024684 |
|
||
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.024684 |
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.028776 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.028776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.198734
|
||
|
||
|
||
Printed all double excitations greater than 0.022466
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6198509768 16.8670030815
|
||
2 0.8067993128 21.9541260811
|
||
3 1.0061267994 27.3781029014
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.635970990088822
|
||
@@ 6 2 -198.449022654043318
|
||
@@ 6 3 -198.249695167486806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2233 %
|
||
|
||
Double Excitation Contribution : 6.7767 %
|
||
|
||
||T1||/||T2|| : 3.7090
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 22 | | 0.935450 |
|
||
| 5 2 | 2 1 | 23 | | -0.226040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.160969 |
|
||
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.069095 |
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.075230 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.070806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.193104
|
||
|
||
Printed all double excitations greater than 0.052064
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1084 %
|
||
|
||
Double Excitation Contribution : 3.8916 %
|
||
|
||
||T1||/||T2|| : 4.9695
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.970071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.069075 |
|
||
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.047360 |
|
||
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.051791 |
|
||
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.046749 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.055454 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.039905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.196070
|
||
|
||
Printed all double excitations greater than 0.039454
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3781 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8492 %
|
||
|
||
Double Excitation Contribution : 4.1508 %
|
||
|
||
||T1||/||T2|| : 4.8054
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 54 | | 0.955464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 7 7 1 3 | 7 21 | 1927 | 0.058732 |
|
||
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.058437 |
|
||
| 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.043672 |
|
||
| 5 5 1 6 | 3 8 3 1 | 31 59 | 5599 | -0.041795 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.043710 |
|
||
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.053407 |
|
||
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.043730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.195805
|
||
|
||
Printed all double excitations greater than 0.040747
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5759412676 15.6721591160
|
||
2 0.7865305039 21.4025837335
|
||
3 0.9956741630 27.0936721981
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.679880699214749
|
||
@@ 6 2 -198.469291462983705
|
||
@@ 6 3 -198.260147803821638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5799 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2046 % / 1.2155 %
|
||
|
||
||T1||/||T2|| : 8.3318
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 22 | | 0.957515 |
|
||
| 5 2 | 2 1 | 23 | | -0.245659 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.059847 |
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.034752 |
|
||
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.025096 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.032503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.198575
|
||
|
||
|
||
Printed all double excitations greater than 0.023833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4026 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7982 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3414 % / 0.8604 %
|
||
|
||
||T1||/||T2|| : 9.0670
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.981790 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.034897 |
|
||
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.023306 |
|
||
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.030346 |
|
||
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.025041 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.023797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.198795
|
||
|
||
|
||
Printed all double excitations greater than 0.021925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6856 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3030 % / 1.0114 %
|
||
|
||
||T1||/||T2|| : 8.6650
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 54 | | 0.963043 |
|
||
| 5 2 | 2 1 | 23 | | -0.224424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 7 7 1 3 | 7 21 | (-) 1927 | 0.028848 |
|
||
| 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | 0.028168 |
|
||
| 2 1 5 1 | 6 4 2 3 | 51 30 | (+) 8551 | -0.029200 |
|
||
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.024491 |
|
||
| 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.024047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198681
|
||
|
||
|
||
Printed all double excitations greater than 0.022929
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6198509768 16.8670030815
|
||
2 0.8067993128 21.9541260811
|
||
3 1.0061267994 27.3781029014
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.635970990088822
|
||
@@ 7 2 -198.449022654043318
|
||
@@ 7 3 -198.249695167486806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2233 %
|
||
|
||
Double Excitation Contribution : 6.7767 %
|
||
|
||
||T1||/||T2|| : 3.7090
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 25 | | 0.935450 |
|
||
| 5 3 | 2 1 | 26 | | -0.226040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.160969 |
|
||
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.069095 |
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.075230 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.070806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.193104
|
||
|
||
Printed all double excitations greater than 0.052064
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1084 %
|
||
|
||
Double Excitation Contribution : 3.8916 %
|
||
|
||
||T1||/||T2|| : 4.9695
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.970071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.069075 |
|
||
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.047360 |
|
||
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.051791 |
|
||
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.039905 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.055454 |
|
||
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.046749 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.196070
|
||
|
||
Printed all double excitations greater than 0.039454
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3781 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8492 %
|
||
|
||
Double Excitation Contribution : 4.1508 %
|
||
|
||
||T1||/||T2|| : 4.8054
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 57 | | 0.955464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 10 7 1 3 | 10 21 | 1930 | 0.058732 |
|
||
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.058437 |
|
||
| 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.043672 |
|
||
| 5 5 1 7 | 2 10 3 1 | 30 64 | 6078 | -0.041795 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.043710 |
|
||
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.053407 |
|
||
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.043730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.195805
|
||
|
||
Printed all double excitations greater than 0.040747
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5759412676 15.6721591160
|
||
2 0.7865305039 21.4025837335
|
||
3 0.9956741630 27.0936721981
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.679880699214749
|
||
@@ 7 2 -198.469291462983705
|
||
@@ 7 3 -198.260147803821638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5799 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2046 % / 1.2155 %
|
||
|
||
||T1||/||T2|| : 8.3318
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 25 | | 0.957515 |
|
||
| 5 3 | 2 1 | 26 | | -0.245659 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.059847 |
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.034752 |
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.025096 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.032503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.198575
|
||
|
||
|
||
Printed all double excitations greater than 0.023833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4026 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7982 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3414 % / 0.8604 %
|
||
|
||
||T1||/||T2|| : 9.0670
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.981790 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.034897 |
|
||
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.023306 |
|
||
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.030346 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.023797 |
|
||
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.025041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.198795
|
||
|
||
|
||
Printed all double excitations greater than 0.021925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6856 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3030 % / 1.0114 %
|
||
|
||
||T1||/||T2|| : 8.6650
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 57 | | 0.963043 |
|
||
| 5 3 | 2 1 | 26 | | -0.224424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 10 7 1 3 | 10 21 | (-) 1930 | 0.028848 |
|
||
| 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | 0.028168 |
|
||
| 1 1 7 1 | 9 8 1 3 | 64 34 | (+) 11760 | -0.029200 |
|
||
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.024491 |
|
||
| 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.024047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198681
|
||
|
||
|
||
Printed all double excitations greater than 0.022929
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17504
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9328574590 25.3843427305
|
||
2 0.9342137702 25.4212498346
|
||
3 1.0522382927 28.6328604632
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.322964507830619
|
||
@@ 8 2 -198.321608196669899
|
||
@@ 8 3 -198.203583674143232
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4933 %
|
||
|
||
Double Excitation Contribution : 4.5067 %
|
||
|
||
||T1||/||T2|| : 4.6032
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.687419 |
|
||
| 3 6 | 1 1 | 30 | | 0.687419 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.049163 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.049163 |
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.072054 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.072054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.195441
|
||
|
||
Printed all double excitations greater than 0.042458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4183 %
|
||
|
||
Double Excitation Contribution : 3.5817 %
|
||
|
||
||T1||/||T2|| : 5.1884
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.690940 |
|
||
| 3 6 | 1 1 | 30 | | 0.690940 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.049190 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.049190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.196386
|
||
|
||
Printed all double excitations greater than 0.037851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8532 %
|
||
|
||
Double Excitation Contribution : 98.1468 %
|
||
|
||
||T1||/||T2|| : 0.1374
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.084474 |
|
||
| 3 6 | 1 1 | 30 | | 0.084474 |
|
||
| 6 3 | 1 1 | 17 | | -0.044809 |
|
||
| 7 2 | 1 1 | 10 | | 0.044809 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.665396 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.665396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9507
|
||
|
||
Printed all single excitations greater than 0.027227
|
||
|
||
Printed all double excitations greater than 0.198138
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34965
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9095424253 24.7499083888
|
||
2 0.9343848003 25.4259038004
|
||
3 1.0560906597 28.7376887015
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.346279541597369
|
||
@@ 8 2 -198.321437166567080
|
||
@@ 8 3 -198.199731307152490
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7382 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2961 % / 0.9657 %
|
||
|
||
||T1||/||T2|| : 8.8460
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.696045 |
|
||
| 3 6 | 1 1 | 30 | | 0.696045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.024682 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.024682 |
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.028778 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.028778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.198734
|
||
|
||
|
||
Printed all double excitations greater than 0.022466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7872 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3299 % / 0.8829 %
|
||
|
||
||T1||/||T2|| : 9.0252
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.698816 |
|
||
| 3 6 | 1 1 | 30 | | -0.698816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.024969 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.024969 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.198784
|
||
|
||
|
||
Printed all double excitations greater than 0.022025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.9817 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2086 % / 94.8098 %
|
||
|
||
||T1||/||T2|| : 0.2290
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.123805 |
|
||
| 3 6 | 1 1 | 30 | | 0.123805 |
|
||
| 6 3 | 1 1 | 17 | | 0.094969 |
|
||
| 7 2 | 1 1 | 10 | | 0.094969 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.654119 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.654119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9510
|
||
|
||
|
||
Printed all single excitations greater than 0.044639
|
||
|
||
|
||
Printed all double excitations greater than 0.194955
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 95
|
||
Number of t2 amplitudes : 20492
|
||
Total number of amplitudes in ccsd : 20587
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.2558219668487141
|
||
Iter. 1: Coupled cluster CC3 energy : -199.2696733923099828
|
||
Iter. 2: Coupled cluster CC3 energy : -199.2691666579671619
|
||
Iter. 3: Coupled cluster CC3 energy : -199.2695403624300923
|
||
Iter. 4: Coupled cluster CC3 energy : -199.2695585399110314
|
||
Iter. 5: Coupled cluster CC3 energy : -199.2695488951914911
|
||
Iter. 6: Coupled cluster CC3 energy : -199.2695479759258603
|
||
Iter. 7: Coupled cluster CC3 energy : -199.2695484675773230
|
||
Iter. 8: Coupled cluster CC3 energy : -199.2695482076918267
|
||
Iter. 9: Coupled cluster CC3 energy : -199.2695482549995347
|
||
Iter. 10: Coupled cluster CC3 energy : -199.2695482401393576
|
||
Iter. 11: Coupled cluster CC3 energy : -199.2695482463451526
|
||
|
||
CC3 energy converged to within 0.10D-07 is -199.269548246345
|
||
Final 2-norm of the CC vector function: 8.49307829D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7194867902
|
||
|
||
Total RSTAR energy: -199.2558219668
|
||
|
||
Total CC3 energy: -199.2695482463
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 20587
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.088740
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7480815108 20.3563334104
|
||
2 0.7691769847 20.9303704551
|
||
3 1.0882774416 29.6135355893
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.521466735559272
|
||
@@ 1 2 -198.500371261683739
|
||
@@ 1 3 -198.181270804785640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5705 %
|
||
|
||
Double Excitation Contribution : 99.4295 %
|
||
|
||
||T1||/||T2|| : 0.0757
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | -0.051097 |
|
||
| 7 7 | 1 1 | 89 | | 0.051097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.613855 |
|
||
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.278011 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.613855 |
|
||
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.278011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9557
|
||
|
||
Printed all single excitations greater than 0.015107
|
||
|
||
Printed all double excitations greater than 0.199429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9304 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.5874 %
|
||
|
||
Double Excitation Contribution : 97.4126 %
|
||
|
||
||T1||/||T2|| : 0.1630
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 68 | | -0.138392 |
|
||
| 6 6 | 1 1 | 82 | | 0.049628 |
|
||
| 7 7 | 1 1 | 89 | | 0.049628 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.598617 |
|
||
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.270868 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.598617 |
|
||
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.270868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9421
|
||
|
||
Printed all single excitations greater than 0.032171
|
||
|
||
Printed all double excitations greater than 0.197396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1031 %
|
||
|
||
Double Excitation Contribution : 3.8969 %
|
||
|
||
||T1||/||T2|| : 4.9660
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 40 | | 0.198493 |
|
||
| 3 3 | 1 1 | 47 | | -0.198493 |
|
||
| 6 6 | 1 1 | 82 | | 0.663549 |
|
||
| 7 7 | 1 1 | 89 | | -0.663549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | -0.046045 |
|
||
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | 0.046045 |
|
||
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.041212 |
|
||
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.041212 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | 11130 | 0.048904 |
|
||
| 7 5 3 1 | 1 1 1 3 | 50 29 | 11452 | -0.048904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.196064
|
||
|
||
Printed all double excitations greater than 0.039481
|
||
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= 1.088277
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.748096 20.356730
|
||
2 0.769190 20.930724
|
||
3 1.088277 29.613521
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.181271354200788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5706 %
|
||
|
||
Double Excitation Contribution : 99.4294 %
|
||
|
||
||T1||/||T2|| : 0.0758
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | -0.051100 |
|
||
| 7 7 | 1 1 | 89 | | 0.051100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.613855 |
|
||
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.278011 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.613855 |
|
||
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.278011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9557
|
||
|
||
Printed all single excitations greater than 0.015107
|
||
|
||
Printed all double excitations greater than 0.199429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9307 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.5874 %
|
||
|
||
Double Excitation Contribution : 97.4126 %
|
||
|
||
||T1||/||T2|| : 0.1630
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 68 | | -0.138392 |
|
||
| 6 6 | 1 1 | 82 | | 0.049628 |
|
||
| 7 7 | 1 1 | 89 | | 0.049628 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.598617 |
|
||
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.270868 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.598617 |
|
||
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.270868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9421
|
||
|
||
Printed all single excitations greater than 0.032171
|
||
|
||
Printed all double excitations greater than 0.197396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1031 %
|
||
|
||
Double Excitation Contribution : 3.8969 %
|
||
|
||
||T1||/||T2|| : 4.9660
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 40 | | 0.198493 |
|
||
| 3 3 | 1 1 | 47 | | -0.198493 |
|
||
| 6 6 | 1 1 | 82 | | 0.663549 |
|
||
| 7 7 | 1 1 | 89 | | -0.663549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | -0.046045 |
|
||
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | 0.046045 |
|
||
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.041212 |
|
||
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.041212 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | 11130 | 0.048904 |
|
||
| 7 5 3 1 | 1 1 1 3 | 50 29 | 11452 | -0.048904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.196064
|
||
|
||
Printed all double excitations greater than 0.039481
|
||
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= 0.769190
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.757985 20.625821
|
||
2 0.778155 21.174661
|
||
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= 0.778155
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.757727 20.618801
|
||
2 0.777920 21.168283
|
||
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= 0.777920
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.757733 20.618975
|
||
2 0.777926 21.168439
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.491622387793939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6190 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6109 %
|
||
|
||
Double Excitation Contribution : 99.3891 %
|
||
|
||
||T1||/||T2|| : 0.0784
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | -0.052983 |
|
||
| 7 7 | 1 1 | 89 | | 0.052983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.611771 |
|
||
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.279251 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.611771 |
|
||
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.279251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
Printed all single excitations greater than 0.015632
|
||
|
||
Printed all double excitations greater than 0.199388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6953 %
|
||
|
||
Double Excitation Contribution : 97.3047 %
|
||
|
||
||T1||/||T2|| : 0.1664
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 68 | | -0.140847 |
|
||
| 6 6 | 1 1 | 82 | | 0.051246 |
|
||
| 7 7 | 1 1 | 89 | | 0.051246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.596704 |
|
||
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.271782 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.596704 |
|
||
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.271782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9407
|
||
|
||
Printed all single excitations greater than 0.032834
|
||
|
||
Printed all double excitations greater than 0.197286
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.757733
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.758315 20.634801
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.758315
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.758299 20.634372
|
||
|
||
Converged root to diff. 0.000016 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.511249005616207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6131 %
|
||
|
||
Double Excitation Contribution : 99.3869 %
|
||
|
||
||T1||/||T2|| : 0.0785
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | -0.053083 |
|
||
| 7 7 | 1 1 | 89 | | 0.053083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.611653 |
|
||
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.279320 |
|
||
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.611653 |
|
||
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.279320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9539
|
||
|
||
Printed all single excitations greater than 0.015660
|
||
|
||
Printed all double excitations greater than 0.199386
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 41079
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.058822
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9935952886 27.0371031471
|
||
2 1.0552579622 28.7150298513
|
||
3 1.0562073630 28.7408643590
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.275952957751485
|
||
@@ 1 2 -198.214290284099292
|
||
@@ 1 3 -198.213340883381562
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0936 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3247 % / 0.5817 %
|
||
|
||
||T1||/||T2|| : 10.4560
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.212502 |
|
||
| 2 2 | 1 1 | 40 | | 0.306472 |
|
||
| 3 3 | 1 1 | 47 | | 0.306472 |
|
||
| 5 5 | 1 2 | 68 | | 0.379597 |
|
||
| 6 6 | 1 1 | 82 | | 0.545730 |
|
||
| 7 7 | 1 1 | 89 | | 0.545730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.020839 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | -0.020527 |
|
||
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | -0.020527 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.199092
|
||
|
||
|
||
Printed all double excitations greater than 0.019041
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9551 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2531 % / 0.7918 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 40 | | 0.279656 |
|
||
| 3 3 | 1 1 | 47 | | -0.279656 |
|
||
| 6 6 | 1 1 | 82 | | 0.644232 |
|
||
| 7 7 | 1 1 | 89 | | -0.644232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.030398 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | -0.021734 |
|
||
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | 0.021734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
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 : 28.7409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2994 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3282 % / 1.3724 %
|
||
|
||
||T1||/||T2|| : 7.6029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.524496 |
|
||
| 5 5 | 1 2 | 68 | | -0.758573 |
|
||
| 5 5 | 2 2 | 69 | | 0.275884 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | -0.032606 |
|
||
| 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | 0.031674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
|
||
Printed all single excitations greater than 0.198292
|
||
|
||
|
||
Printed all double excitations greater than 0.026081
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.056207
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.993592 27.037006
|
||
2 1.055253 28.714904
|
||
3 1.056206 28.740828
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.213342205115538
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0936 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3247 % / 0.5816 %
|
||
|
||
||T1||/||T2|| : 10.4560
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.212509 |
|
||
| 2 2 | 1 1 | 40 | | 0.306473 |
|
||
| 3 3 | 1 1 | 47 | | 0.306473 |
|
||
| 5 5 | 1 2 | 68 | | 0.379587 |
|
||
| 6 6 | 1 1 | 82 | | 0.545732 |
|
||
| 7 7 | 1 1 | 89 | | 0.545732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.020839 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | -0.020527 |
|
||
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | -0.020527 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.199092
|
||
|
||
|
||
Printed all double excitations greater than 0.019041
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9551 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2531 % / 0.7918 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 40 | | 0.279656 |
|
||
| 3 3 | 1 1 | 47 | | -0.279656 |
|
||
| 6 6 | 1 1 | 82 | | 0.644232 |
|
||
| 7 7 | 1 1 | 89 | | -0.644232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.030398 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | -0.021734 |
|
||
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | 0.021734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
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 : 28.7408 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2994 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3282 % / 1.3724 %
|
||
|
||
||T1||/||T2|| : 7.6029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.524493 |
|
||
| 5 5 | 1 2 | 68 | | -0.758579 |
|
||
| 5 5 | 2 2 | 69 | | 0.275884 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | -0.032607 |
|
||
| 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | 0.031674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
|
||
Printed all single excitations greater than 0.198292
|
||
|
||
|
||
Printed all double excitations greater than 0.026081
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.055253
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.993590 27.036971
|
||
2 1.055252 28.714858
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.214296603218145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0936 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3247 % / 0.5816 %
|
||
|
||
||T1||/||T2|| : 10.4560
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.212509 |
|
||
| 2 2 | 1 1 | 40 | | 0.306473 |
|
||
| 3 3 | 1 1 | 47 | | 0.306473 |
|
||
| 5 5 | 1 2 | 68 | | 0.379587 |
|
||
| 6 6 | 1 1 | 82 | | 0.545732 |
|
||
| 7 7 | 1 1 | 89 | | 0.545732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.020839 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | -0.020527 |
|
||
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | -0.020527 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.199092
|
||
|
||
|
||
Printed all double excitations greater than 0.019041
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9551 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2531 % / 0.7918 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 40 | | 0.279656 |
|
||
| 3 3 | 1 1 | 47 | | -0.279656 |
|
||
| 6 6 | 1 1 | 82 | | 0.644232 |
|
||
| 7 7 | 1 1 | 89 | | -0.644232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.030398 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | -0.021734 |
|
||
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | 0.021734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.198952
|
||
|
||
|
||
Printed all double excitations greater than 0.020444
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.993590
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.993559 27.036125
|
||
|
||
Converged root to diff. 0.000031 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.275988905142100
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0960 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3237 % / 0.5803 %
|
||
|
||
||T1||/||T2|| : 10.4701
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.212499 |
|
||
| 2 2 | 1 1 | 40 | | 0.306445 |
|
||
| 3 3 | 1 1 | 47 | | 0.306445 |
|
||
| 5 5 | 1 2 | 68 | | 0.379540 |
|
||
| 6 6 | 1 1 | 82 | | 0.545776 |
|
||
| 7 7 | 1 1 | 89 | | 0.545776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.020788 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 11130 | -0.020495 |
|
||
| 7 5 3 1 | 1 1 1 3 | 50 29 | (-) 11452 | -0.020495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.199094
|
||
|
||
|
||
Printed all double excitations greater than 0.019015
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.081323
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3666165692 9.9761443215
|
||
2 0.9027053123 24.5638610810
|
||
3 1.0782900994 29.3417661859
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.902931677172944
|
||
@@ 2 2 -198.366842934058070
|
||
@@ 2 3 -198.191258146896729
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8418 %
|
||
|
||
Double Excitation Contribution : 4.1582 %
|
||
|
||
||T1||/||T2|| : 4.8009
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.948693 |
|
||
| 5 6 | 2 1 | 53 | | -0.228879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.104250 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.057356 |
|
||
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.049354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.195798
|
||
|
||
Printed all double excitations greater than 0.040783
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9698 %
|
||
|
||
Double Excitation Contribution : 6.0302 %
|
||
|
||
||T1||/||T2|| : 3.9475
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.219082 |
|
||
| 5 6 | 2 1 | 53 | | 0.930627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.074603 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.058434 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.067019 |
|
||
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.056751 |
|
||
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.059953 |
|
||
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.059240 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.193876
|
||
|
||
Printed all double excitations greater than 0.049113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3418 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4967 %
|
||
|
||
Double Excitation Contribution : 8.5033 %
|
||
|
||
||T1||/||T2|| : 3.2803
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.947273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.060088 |
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.060382 |
|
||
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.171176 |
|
||
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.086706 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.191308
|
||
|
||
Printed all double excitations greater than 0.058321
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.078290
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366619 9.976199
|
||
2 0.902702 24.563760
|
||
3 1.078284 29.341602
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.191264198168511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8418 %
|
||
|
||
Double Excitation Contribution : 4.1582 %
|
||
|
||
||T1||/||T2|| : 4.8009
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.948694 |
|
||
| 5 6 | 2 1 | 53 | | -0.228874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.104250 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.057356 |
|
||
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.049354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.195798
|
||
|
||
Printed all double excitations greater than 0.040783
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9697 %
|
||
|
||
Double Excitation Contribution : 6.0303 %
|
||
|
||
||T1||/||T2|| : 3.9475
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.219070 |
|
||
| 5 6 | 2 1 | 53 | | 0.930630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.074603 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.058434 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.067019 |
|
||
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.056751 |
|
||
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.059953 |
|
||
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.059241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.193876
|
||
|
||
Printed all double excitations greater than 0.049113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4967 %
|
||
|
||
Double Excitation Contribution : 8.5033 %
|
||
|
||
||T1||/||T2|| : 3.2803
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.947275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.060088 |
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.060382 |
|
||
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.171175 |
|
||
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.086706 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.191308
|
||
|
||
Printed all double excitations greater than 0.058321
|
||
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= 0.902702
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366779 9.980569
|
||
2 0.902670 24.562904
|
||
|
||
Converged root to diff. 0.000031 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.366878110254049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9806 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8651 %
|
||
|
||
Double Excitation Contribution : 4.1349 %
|
||
|
||
||T1||/||T2|| : 4.8150
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.948877 |
|
||
| 5 6 | 2 1 | 53 | | -0.228637 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.103770 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.057174 |
|
||
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.049292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.195821
|
||
|
||
Printed all double excitations greater than 0.040669
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0457 %
|
||
|
||
Double Excitation Contribution : 5.9543 %
|
||
|
||
||T1||/||T2|| : 3.9742
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.218608 |
|
||
| 5 6 | 2 1 | 53 | | 0.931177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.073822 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.057721 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.066660 |
|
||
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.056586 |
|
||
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | 0.059517 |
|
||
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.058592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.193954
|
||
|
||
Printed all double excitations greater than 0.048803
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.366779
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.367236 9.993006
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.367236
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.367236 9.992999
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -198.902312267928238
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9930 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9256 %
|
||
|
||
Double Excitation Contribution : 4.0744 %
|
||
|
||
||T1||/||T2|| : 4.8522
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.949342 |
|
||
| 5 6 | 2 1 | 53 | | -0.228050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.102516 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.056681 |
|
||
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.049133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.195883
|
||
|
||
Printed all double excitations greater than 0.040370
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.050964
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3070294860 8.3546973063
|
||
2 0.8798149603 23.9409829193
|
||
3 1.0485053821 28.5312827985
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.962518760384086
|
||
@@ 2 2 -198.389733286011250
|
||
@@ 2 3 -198.221042864248233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3547 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8124 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2333 % / 0.9543 %
|
||
|
||
||T1||/||T2|| : 9.1217
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.957361 |
|
||
| 5 6 | 2 1 | 53 | | -0.253431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.043162 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.027197 |
|
||
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.031463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.198809
|
||
|
||
|
||
Printed all double excitations greater than 0.021795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2005 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4397 % / 1.3597 %
|
||
|
||
||T1||/||T2|| : 7.3873
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.220185 |
|
||
| 5 6 | 1 1 | 52 | | 0.241938 |
|
||
| 5 6 | 2 1 | 53 | | 0.927190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.029842 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.034384 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.034541 |
|
||
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | -0.029126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198192
|
||
|
||
|
||
Printed all double excitations greater than 0.026829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5313 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0823 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8175 % / 2.1003 %
|
||
|
||
||T1||/||T2|| : 5.7683
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.945911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.059710 |
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.034304 |
|
||
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.087836 |
|
||
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.044912 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
|
||
Printed all single excitations greater than 0.197061
|
||
|
||
|
||
Printed all double excitations greater than 0.034163
|
||
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= 1.048505
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.307029 8.354680
|
||
2 0.879808 23.940784
|
||
3 1.048494 28.530967
|
||
|
||
Converged root to diff. 0.000012 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.221054477279893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3547 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8124 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2333 % / 0.9543 %
|
||
|
||
||T1||/||T2|| : 9.1217
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.957362 |
|
||
| 5 6 | 2 1 | 53 | | -0.253427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.043162 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.027198 |
|
||
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.031463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.198809
|
||
|
||
|
||
Printed all double excitations greater than 0.021795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9408 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2005 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4397 % / 1.3597 %
|
||
|
||
||T1||/||T2|| : 7.3873
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.220166 |
|
||
| 5 6 | 1 1 | 52 | | 0.241929 |
|
||
| 5 6 | 2 1 | 53 | | 0.927196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.029842 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.034384 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.034542 |
|
||
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | -0.029126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198192
|
||
|
||
|
||
Printed all double excitations greater than 0.026829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0823 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8175 % / 2.1002 %
|
||
|
||
||T1||/||T2|| : 5.7683
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.945915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.059710 |
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.034304 |
|
||
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.087835 |
|
||
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.044912 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
|
||
Printed all single excitations greater than 0.197061
|
||
|
||
|
||
Printed all double excitations greater than 0.034163
|
||
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= 0.879808
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.307169 8.358500
|
||
2 0.879763 23.939560
|
||
|
||
Converged root to diff. 0.000045 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.389785578956520
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8190 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2322 % / 0.9487 %
|
||
|
||
||T1||/||T2|| : 9.1474
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.957465 |
|
||
| 5 6 | 2 1 | 53 | | -0.253174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.042963 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.027120 |
|
||
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.031331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.198815
|
||
|
||
|
||
Printed all double excitations greater than 0.021735
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9396 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2221 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4343 % / 1.3436 %
|
||
|
||
||T1||/||T2|| : 7.4329
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.219938 |
|
||
| 5 6 | 1 1 | 52 | | 0.241423 |
|
||
| 5 6 | 2 1 | 53 | | 0.927514 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.029504 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.034184 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.034364 |
|
||
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | -0.028921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198214
|
||
|
||
|
||
Printed all double excitations greater than 0.026667
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.307169
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.307618 8.370721
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.307618
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.307618 8.370723
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -198.961929835143650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8381 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2295 % / 0.9323 %
|
||
|
||
||T1||/||T2|| : 9.2232
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.957748 |
|
||
| 5 6 | 2 1 | 53 | | -0.252508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.042338 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.026877 |
|
||
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.030952 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.198835
|
||
|
||
|
||
Printed all double excitations greater than 0.021558
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.081323
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3666165692 9.9761443215
|
||
2 0.9027053123 24.5638610810
|
||
3 1.0782900994 29.3417661859
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.902931677172944
|
||
@@ 3 2 -198.366842934058042
|
||
@@ 3 3 -198.191258146896729
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8418 %
|
||
|
||
Double Excitation Contribution : 4.1582 %
|
||
|
||
||T1||/||T2|| : 4.8009
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.948693 |
|
||
| 5 7 | 2 1 | 56 | | -0.228879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.049354 |
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.104250 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.057356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.195798
|
||
|
||
Printed all double excitations greater than 0.040783
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9698 %
|
||
|
||
Double Excitation Contribution : 6.0302 %
|
||
|
||
||T1||/||T2|| : 3.9475
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.219082 |
|
||
| 5 7 | 2 1 | 56 | | 0.930627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.058434 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.074603 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.067019 |
|
||
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.056751 |
|
||
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.059240 |
|
||
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.059953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.193876
|
||
|
||
Printed all double excitations greater than 0.049113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3418 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4967 %
|
||
|
||
Double Excitation Contribution : 8.5033 %
|
||
|
||
||T1||/||T2|| : 3.2803
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.947273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.060088 |
|
||
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.171176 |
|
||
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.086706 |
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.060382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.191308
|
||
|
||
Printed all double excitations greater than 0.058321
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.078290
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366619 9.976199
|
||
2 0.902702 24.563760
|
||
3 1.078284 29.341602
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.191264198168511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8418 %
|
||
|
||
Double Excitation Contribution : 4.1582 %
|
||
|
||
||T1||/||T2|| : 4.8009
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.948694 |
|
||
| 5 7 | 2 1 | 56 | | -0.228874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.049354 |
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.104250 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.057356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.195798
|
||
|
||
Printed all double excitations greater than 0.040783
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9697 %
|
||
|
||
Double Excitation Contribution : 6.0303 %
|
||
|
||
||T1||/||T2|| : 3.9475
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.219070 |
|
||
| 5 7 | 2 1 | 56 | | 0.930630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.058434 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.074603 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.067019 |
|
||
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.056751 |
|
||
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.059241 |
|
||
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.059953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.193876
|
||
|
||
Printed all double excitations greater than 0.049113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4967 %
|
||
|
||
Double Excitation Contribution : 8.5033 %
|
||
|
||
||T1||/||T2|| : 3.2803
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.947275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.060088 |
|
||
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.171175 |
|
||
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.086706 |
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.060382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.191308
|
||
|
||
Printed all double excitations greater than 0.058321
|
||
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= 0.902702
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366779 9.980569
|
||
2 0.902670 24.562904
|
||
|
||
Converged root to diff. 0.000031 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.366878110254049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9806 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8651 %
|
||
|
||
Double Excitation Contribution : 4.1349 %
|
||
|
||
||T1||/||T2|| : 4.8150
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.948877 |
|
||
| 5 7 | 2 1 | 56 | | -0.228637 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.049292 |
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.103770 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.057174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.195821
|
||
|
||
Printed all double excitations greater than 0.040669
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0457 %
|
||
|
||
Double Excitation Contribution : 5.9543 %
|
||
|
||
||T1||/||T2|| : 3.9742
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.218608 |
|
||
| 5 7 | 2 1 | 56 | | 0.931177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.057721 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.073822 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.066660 |
|
||
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.056586 |
|
||
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.058592 |
|
||
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | 0.059517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.193954
|
||
|
||
Printed all double excitations greater than 0.048803
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.366779
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.367236 9.993006
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.367236
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.367236 9.992999
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -198.902312267928238
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9930 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9256 %
|
||
|
||
Double Excitation Contribution : 4.0744 %
|
||
|
||
||T1||/||T2|| : 4.8522
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.949342 |
|
||
| 5 7 | 2 1 | 56 | | -0.228050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.049133 |
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.102516 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.056681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.195883
|
||
|
||
Printed all double excitations greater than 0.040370
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.050964
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3070294860 8.3546973063
|
||
2 0.8798149603 23.9409829193
|
||
3 1.0485053821 28.5312827985
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.962518760384086
|
||
@@ 3 2 -198.389733286011250
|
||
@@ 3 3 -198.221042864248233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3547 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8124 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2333 % / 0.9543 %
|
||
|
||
||T1||/||T2|| : 9.1217
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.957361 |
|
||
| 5 7 | 2 1 | 56 | | -0.253431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.043162 |
|
||
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.031463 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.027197 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.198809
|
||
|
||
|
||
Printed all double excitations greater than 0.021795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2005 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4397 % / 1.3597 %
|
||
|
||
||T1||/||T2|| : 7.3873
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.220185 |
|
||
| 5 7 | 1 1 | 55 | | 0.241938 |
|
||
| 5 7 | 2 1 | 56 | | 0.927190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.029842 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.034384 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.034541 |
|
||
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | -0.029126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198192
|
||
|
||
|
||
Printed all double excitations greater than 0.026829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5313 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0823 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8175 % / 2.1003 %
|
||
|
||
||T1||/||T2|| : 5.7683
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.945911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.059710 |
|
||
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.087836 |
|
||
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.044912 |
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.034304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
|
||
Printed all single excitations greater than 0.197061
|
||
|
||
|
||
Printed all double excitations greater than 0.034163
|
||
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= 1.048505
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.307029 8.354680
|
||
2 0.879808 23.940784
|
||
3 1.048494 28.530967
|
||
|
||
Converged root to diff. 0.000012 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.221054477279893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3547 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8124 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2333 % / 0.9543 %
|
||
|
||
||T1||/||T2|| : 9.1217
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.957362 |
|
||
| 5 7 | 2 1 | 56 | | -0.253427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.043162 |
|
||
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.031463 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.027198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.198809
|
||
|
||
|
||
Printed all double excitations greater than 0.021795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9408 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2005 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4397 % / 1.3597 %
|
||
|
||
||T1||/||T2|| : 7.3873
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.220166 |
|
||
| 5 7 | 1 1 | 55 | | 0.241929 |
|
||
| 5 7 | 2 1 | 56 | | 0.927196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.029842 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.034384 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.034542 |
|
||
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | -0.029126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198192
|
||
|
||
|
||
Printed all double excitations greater than 0.026829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0823 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8175 % / 2.1002 %
|
||
|
||
||T1||/||T2|| : 5.7683
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.945915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.059710 |
|
||
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.087835 |
|
||
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.044912 |
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.034304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
|
||
Printed all single excitations greater than 0.197061
|
||
|
||
|
||
Printed all double excitations greater than 0.034163
|
||
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= 0.879808
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.307169 8.358500
|
||
2 0.879763 23.939560
|
||
|
||
Converged root to diff. 0.000045 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.389785578956520
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8190 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2322 % / 0.9487 %
|
||
|
||
||T1||/||T2|| : 9.1474
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.957465 |
|
||
| 5 7 | 2 1 | 56 | | -0.253174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.042963 |
|
||
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.031331 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.027120 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.198815
|
||
|
||
|
||
Printed all double excitations greater than 0.021735
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9396 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2221 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4343 % / 1.3436 %
|
||
|
||
||T1||/||T2|| : 7.4329
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.219938 |
|
||
| 5 7 | 1 1 | 55 | | 0.241423 |
|
||
| 5 7 | 2 1 | 56 | | 0.927514 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.029504 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.034184 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.034364 |
|
||
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | -0.028921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198214
|
||
|
||
|
||
Printed all double excitations greater than 0.026667
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.307169
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.307618 8.370721
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.307618
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.307618 8.370723
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -198.961929835143650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8381 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2295 % / 0.9323 %
|
||
|
||
||T1||/||T2|| : 9.2232
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.957748 |
|
||
| 5 7 | 2 1 | 56 | | -0.252508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.042338 |
|
||
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.030952 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.026877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.198835
|
||
|
||
|
||
Printed all double excitations greater than 0.021558
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17504
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.088739
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7480817363 20.3563395479
|
||
2 1.0842655283 29.5043658767
|
||
3 1.0882773243 29.6135323981
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.521466510009105
|
||
@@ 4 2 -198.185282718025860
|
||
@@ 4 3 -198.181270922059525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3157 %
|
||
|
||
Double Excitation Contribution : 99.6843 %
|
||
|
||
||T1||/||T2|| : 0.0563
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | -0.038009 |
|
||
| 7 6 | 1 1 | 30 | | -0.038009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.913242 |
|
||
| 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.206801 |
|
||
| 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.206801 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.240453 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.011237
|
||
|
||
Printed all double excitations greater than 0.199684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3229 %
|
||
|
||
Double Excitation Contribution : 3.6771 %
|
||
|
||
||T1||/||T2|| : 5.1181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.212155 |
|
||
| 3 2 | 1 1 | 10 | | -0.212155 |
|
||
| 6 7 | 1 1 | 37 | | 0.659988 |
|
||
| 7 6 | 1 1 | 30 | | -0.659988 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.047868 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.047868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.196288
|
||
|
||
Printed all double excitations greater than 0.038351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4558 %
|
||
|
||
Double Excitation Contribution : 4.5442 %
|
||
|
||
||T1||/||T2|| : 4.5832
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.197823 |
|
||
| 3 2 | 1 1 | 10 | | 0.197823 |
|
||
| 6 7 | 1 1 | 37 | | 0.661310 |
|
||
| 7 6 | 1 1 | 30 | | 0.661310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.053089 |
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.043379 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.043379 |
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.048739 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.048739 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.195403
|
||
|
||
Printed all double excitations greater than 0.042634
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.088277
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.748097 20.356760
|
||
2 1.084265 29.504351
|
||
3 1.088277 29.613520
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.181271372105755
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3157 %
|
||
|
||
Double Excitation Contribution : 99.6843 %
|
||
|
||
||T1||/||T2|| : 0.0563
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | -0.038011 |
|
||
| 7 6 | 1 1 | 30 | | -0.038011 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.913242 |
|
||
| 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.206801 |
|
||
| 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.206801 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.240453 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.011238
|
||
|
||
Printed all double excitations greater than 0.199684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3229 %
|
||
|
||
Double Excitation Contribution : 3.6771 %
|
||
|
||
||T1||/||T2|| : 5.1181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.212155 |
|
||
| 3 2 | 1 1 | 10 | | -0.212155 |
|
||
| 6 7 | 1 1 | 37 | | 0.659988 |
|
||
| 7 6 | 1 1 | 30 | | -0.659988 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.047868 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.047868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.196288
|
||
|
||
Printed all double excitations greater than 0.038351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4558 %
|
||
|
||
Double Excitation Contribution : 4.5442 %
|
||
|
||
||T1||/||T2|| : 4.5832
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.197823 |
|
||
| 3 2 | 1 1 | 10 | | 0.197823 |
|
||
| 6 7 | 1 1 | 37 | | 0.661310 |
|
||
| 7 6 | 1 1 | 30 | | 0.661310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.053091 |
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.043379 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.043379 |
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.048739 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.048739 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.195403
|
||
|
||
Printed all double excitations greater than 0.042634
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.084265
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.748231 20.360403
|
||
2 1.084260 29.504218
|
||
|
||
Converged root to diff. 0.000005 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.185288159259187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3604 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3159 %
|
||
|
||
Double Excitation Contribution : 99.6841 %
|
||
|
||
||T1||/||T2|| : 0.0563
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | -0.038022 |
|
||
| 7 6 | 1 1 | 30 | | -0.038022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.913216 |
|
||
| 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.206814 |
|
||
| 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.206814 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.240517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.011241
|
||
|
||
Printed all double excitations greater than 0.199684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5042 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3229 %
|
||
|
||
Double Excitation Contribution : 3.6771 %
|
||
|
||
||T1||/||T2|| : 5.1181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.212155 |
|
||
| 3 2 | 1 1 | 10 | | -0.212155 |
|
||
| 6 7 | 1 1 | 37 | | 0.659988 |
|
||
| 7 6 | 1 1 | 30 | | -0.659988 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.047868 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.047868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.196288
|
||
|
||
Printed all double excitations greater than 0.038351
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.748231
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.758586 20.642186
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.758586
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.758291 20.634138
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.758291
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.758299 20.634368
|
||
|
||
Converged root to diff. -0.000008 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.511249135510241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3399 %
|
||
|
||
Double Excitation Contribution : 99.6601 %
|
||
|
||
||T1||/||T2|| : 0.0584
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | -0.039523 |
|
||
| 7 6 | 1 1 | 30 | | -0.039523 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.910616 |
|
||
| 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.207919 |
|
||
| 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.207919 |
|
||
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.247093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
Printed all single excitations greater than 0.011660
|
||
|
||
Printed all double excitations greater than 0.199660
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34965
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.085256
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7144016792 19.4398585731
|
||
2 1.0552761462 28.7155246605
|
||
3 1.0850341628 29.5252814852
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.555146567138138
|
||
@@ 4 2 -198.214272100193853
|
||
@@ 4 3 -198.184514083533116
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0578 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2113 % / 98.7309 %
|
||
|
||
||T1||/||T2|| : 0.1034
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | 0.069582 |
|
||
| 7 6 | 1 1 | 30 | | -0.069582 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.923541 |
|
||
| 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | 0.206286 |
|
||
| 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | 0.206286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.020570
|
||
|
||
|
||
Printed all double excitations greater than 0.198939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9539 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2534 % / 0.7927 %
|
||
|
||
||T1||/||T2|| : 9.7259
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.279691 |
|
||
| 3 2 | 1 1 | 10 | | 0.279691 |
|
||
| 6 7 | 1 1 | 37 | | 0.644212 |
|
||
| 7 6 | 1 1 | 30 | | 0.644212 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.021748 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.021748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9937
|
||
|
||
|
||
Printed all single excitations greater than 0.198951
|
||
|
||
|
||
Printed all double excitations greater than 0.020456
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5700 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3185 % / 1.1114 %
|
||
|
||
||T1||/||T2|| : 8.3025
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | -0.221861 |
|
||
| 3 2 | 1 1 | 10 | | 0.221861 |
|
||
| 6 7 | 1 1 | 37 | | -0.665281 |
|
||
| 7 6 | 1 1 | 30 | | 0.665281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.025988 |
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | 0.023988 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.023988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.198565
|
||
|
||
|
||
Printed all double excitations greater than 0.023916
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.085034
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.714410 19.440080
|
||
2 1.055276 28.715514
|
||
3 1.085034 29.525270
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.184514518141640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4401 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0579 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2113 % / 98.7308 %
|
||
|
||
||T1||/||T2|| : 0.1034
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | 0.069584 |
|
||
| 7 6 | 1 1 | 30 | | -0.069584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.923540 |
|
||
| 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | 0.206286 |
|
||
| 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | 0.206286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.020571
|
||
|
||
|
||
Printed all double excitations greater than 0.198939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9539 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2534 % / 0.7927 %
|
||
|
||
||T1||/||T2|| : 9.7259
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.279691 |
|
||
| 3 2 | 1 1 | 10 | | 0.279691 |
|
||
| 6 7 | 1 1 | 37 | | 0.644212 |
|
||
| 7 6 | 1 1 | 30 | | 0.644212 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.021748 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.021748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9937
|
||
|
||
|
||
Printed all single excitations greater than 0.198951
|
||
|
||
|
||
Printed all double excitations greater than 0.020456
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5700 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3185 % / 1.1114 %
|
||
|
||
||T1||/||T2|| : 8.3025
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | -0.221861 |
|
||
| 3 2 | 1 1 | 10 | | 0.221861 |
|
||
| 6 7 | 1 1 | 37 | | -0.665281 |
|
||
| 7 6 | 1 1 | 30 | | 0.665281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.025988 |
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | 0.023988 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.023988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.198565
|
||
|
||
|
||
Printed all double excitations greater than 0.023916
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.055276
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.715499 19.469725
|
||
2 1.055255 28.714957
|
||
|
||
Converged root to diff. 0.000020 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.214292955328119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4697 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0657 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2112 % / 98.7230 %
|
||
|
||
||T1||/||T2|| : 0.1038
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | 0.069862 |
|
||
| 7 6 | 1 1 | 30 | | -0.069862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.923251 |
|
||
| 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | 0.206441 |
|
||
| 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | 0.206441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.020647
|
||
|
||
|
||
Printed all double excitations greater than 0.198931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9551 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2531 % / 0.7919 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.279657 |
|
||
| 3 2 | 1 1 | 10 | | 0.279657 |
|
||
| 6 7 | 1 1 | 37 | | 0.644232 |
|
||
| 7 6 | 1 1 | 30 | | 0.644232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.021735 |
|
||
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.021735 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9937
|
||
|
||
|
||
Printed all single excitations greater than 0.198952
|
||
|
||
|
||
Printed all double excitations greater than 0.020444
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.715499
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.726850 19.778606
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.726850
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.726502 19.769113
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.726502
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.726512 19.769403
|
||
|
||
Converged root to diff. -0.000011 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.543036025410231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1526 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2105 % / 98.6369 %
|
||
|
||
||T1||/||T2|| : 0.1080
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | 0.072842 |
|
||
| 7 6 | 1 1 | 30 | | -0.072842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.920410 |
|
||
| 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | 0.207813 |
|
||
| 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | 0.207813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
|
||
Printed all single excitations greater than 0.021472
|
||
|
||
|
||
Printed all double excitations greater than 0.198844
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 20313
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.023249
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7651173103 20.8199010952
|
||
2 0.9346182772 25.4322570300
|
||
3 1.0207979320 27.7773247272
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.504430936085782
|
||
@@ 5 2 -198.334929969165671
|
||
@@ 5 3 -198.248750314387905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6404 %
|
||
|
||
Double Excitation Contribution : 4.3596 %
|
||
|
||
||T1||/||T2|| : 4.6838
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.242887 |
|
||
| 3 7 | 1 1 | 90 | | 0.242887 |
|
||
| 5 1 | 1 3 | 29 | | 0.895519 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.100436 |
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.064615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
Printed all single excitations greater than 0.195592
|
||
|
||
Printed all double excitations greater than 0.041759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3572 %
|
||
|
||
Double Excitation Contribution : 4.6428 %
|
||
|
||
||T1||/||T2|| : 4.5319
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | -0.686962 |
|
||
| 3 7 | 1 1 | 90 | | 0.686962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | -0.057063 |
|
||
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.057063 |
|
||
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.068355 |
|
||
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.068355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.195302
|
||
|
||
Printed all double excitations greater than 0.043095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2500 %
|
||
|
||
Double Excitation Contribution : 6.7500 %
|
||
|
||
||T1||/||T2|| : 3.7168
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.603564 |
|
||
| 3 7 | 1 1 | 90 | | 0.603564 |
|
||
| 5 1 | 1 3 | 29 | | -0.332728 |
|
||
| 5 1 | 2 3 | 30 | | -0.244660 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.065591 |
|
||
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.065591 |
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.054626 |
|
||
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.062540 |
|
||
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.062540 |
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.057915 |
|
||
| 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | 0.052148 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.057915 |
|
||
| 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | 0.052148 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
Printed all single excitations greater than 0.193132
|
||
|
||
Printed all double excitations greater than 0.051961
|
||
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= 1.020798
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.765121 20.820008
|
||
2 0.934615 25.432169
|
||
3 1.020794 27.777231
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.248753776036210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8200 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6404 %
|
||
|
||
Double Excitation Contribution : 4.3596 %
|
||
|
||
||T1||/||T2|| : 4.6838
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.242900 |
|
||
| 3 7 | 1 1 | 90 | | 0.242900 |
|
||
| 5 1 | 1 3 | 29 | | 0.895512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.100435 |
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.064615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
Printed all single excitations greater than 0.195592
|
||
|
||
Printed all double excitations greater than 0.041759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3572 %
|
||
|
||
Double Excitation Contribution : 4.6428 %
|
||
|
||
||T1||/||T2|| : 4.5319
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | -0.686962 |
|
||
| 3 7 | 1 1 | 90 | | 0.686962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | -0.057063 |
|
||
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.057063 |
|
||
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.068355 |
|
||
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.068355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.195302
|
||
|
||
Printed all double excitations greater than 0.043095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2500 %
|
||
|
||
Double Excitation Contribution : 6.7500 %
|
||
|
||
||T1||/||T2|| : 3.7168
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.603564 |
|
||
| 3 7 | 1 1 | 90 | | 0.603564 |
|
||
| 5 1 | 1 3 | 29 | | -0.332728 |
|
||
| 5 1 | 2 3 | 30 | | -0.244660 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.065591 |
|
||
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.065591 |
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | -0.054626 |
|
||
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.062540 |
|
||
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.062540 |
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.057915 |
|
||
| 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | 0.052148 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.057915 |
|
||
| 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | 0.052148 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
Printed all single excitations greater than 0.193132
|
||
|
||
Printed all double excitations greater than 0.051961
|
||
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= 0.934615
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.765281 20.824353
|
||
2 0.934565 25.430815
|
||
|
||
Converged root to diff. 0.000050 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.334982975287346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6525 %
|
||
|
||
Double Excitation Contribution : 4.3475 %
|
||
|
||
||T1||/||T2|| : 4.6906
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.243385 |
|
||
| 3 7 | 1 1 | 90 | | 0.243385 |
|
||
| 5 1 | 1 3 | 29 | | 0.895321 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.100245 |
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.064507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.195604
|
||
|
||
Printed all double excitations greater than 0.041701
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3880 %
|
||
|
||
Double Excitation Contribution : 4.6120 %
|
||
|
||
||T1||/||T2|| : 4.5478
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | -0.687079 |
|
||
| 3 7 | 1 1 | 90 | | 0.687079 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | -0.056899 |
|
||
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.056899 |
|
||
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.068151 |
|
||
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.068151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.195334
|
||
|
||
Printed all double excitations greater than 0.042951
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.765281
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.765576 20.832393
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.765576
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.765576 20.832381
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.503972304094248
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8324 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6742 %
|
||
|
||
Double Excitation Contribution : 4.3258 %
|
||
|
||
||T1||/||T2|| : 4.7029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.244310 |
|
||
| 3 7 | 1 1 | 90 | | 0.244310 |
|
||
| 5 1 | 1 3 | 29 | | 0.894946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.099896 |
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.064309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.195626
|
||
|
||
Printed all double excitations greater than 0.041597
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 40530
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.909543
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5761983756 15.6791553807
|
||
2 0.8714826694 23.7142497499
|
||
3 0.8983607648 24.4456399314
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.693349870705191
|
||
@@ 5 2 -198.398065576926911
|
||
@@ 5 3 -198.371187481497429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2603 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1540 % / 0.5858 %
|
||
|
||
||T1||/||T2|| : 11.5837
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.951411 |
|
||
| 5 1 | 2 3 | 30 | | -0.278544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004056 |
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.008772 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.011089 |
|
||
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | -0.007542 |
|
||
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004483 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.007798 |
|
||
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.007798 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.004462 |
|
||
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | -0.012082 |
|
||
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.006335 |
|
||
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.006122 |
|
||
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.006122 |
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.016087 |
|
||
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.010081 |
|
||
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | 0.006580 |
|
||
| 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.003704 |
|
||
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.008707 |
|
||
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.008707 |
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.014376 |
|
||
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.007911 |
|
||
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.004304 |
|
||
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.004304 |
|
||
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.009436 |
|
||
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.006097 |
|
||
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | 0.007296 |
|
||
| 5 1 1 1 | 8 8 3 3 | 36 34 | (-) 3204 | -0.003599 |
|
||
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | -0.003854 |
|
||
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.010638 |
|
||
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.006718 |
|
||
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.005567 |
|
||
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.007753 |
|
||
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.009877 |
|
||
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003859 |
|
||
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004613 |
|
||
| 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003481 |
|
||
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003516 |
|
||
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.005527 |
|
||
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003516 |
|
||
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.005527 |
|
||
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.005567 |
|
||
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004453 |
|
||
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.007753 |
|
||
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.009877 |
|
||
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003859 |
|
||
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004613 |
|
||
| 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003481 |
|
||
| 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003561 |
|
||
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | -0.005144 |
|
||
| 2 1 6 1 | 6 2 1 3 | 88 28 | (+) 2680 | -0.003451 |
|
||
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.008850 |
|
||
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.004934 |
|
||
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.004223 |
|
||
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004081 |
|
||
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.004934 |
|
||
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.004223 |
|
||
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004081 |
|
||
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.009147 |
|
||
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.003498 |
|
||
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005034 |
|
||
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004391 |
|
||
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | -0.004338 |
|
||
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | -0.003564 |
|
||
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.010167 |
|
||
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.013546 |
|
||
| 1 6 5 6 | 13 2 2 1 | 82 83 | (-) 7954 | -0.003929 |
|
||
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.003498 |
|
||
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005034 |
|
||
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004391 |
|
||
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | -0.004338 |
|
||
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | -0.003564 |
|
||
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.010167 |
|
||
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.013546 |
|
||
| 1 7 5 7 | 6 2 2 1 | 75 90 | (-) 8619 | -0.003929 |
|
||
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.009210 |
|
||
| 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.004663 |
|
||
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004140 |
|
||
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.003639 |
|
||
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010061 |
|
||
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.006559 |
|
||
| 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.004308 |
|
||
| 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.003721 |
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.006915 |
|
||
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.005670 |
|
||
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006886 |
|
||
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.008136 |
|
||
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.005267 |
|
||
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.004459 |
|
||
| 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.004266 |
|
||
| 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.004266 |
|
||
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.009210 |
|
||
| 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.004663 |
|
||
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004140 |
|
||
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.003639 |
|
||
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010061 |
|
||
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.006559 |
|
||
| 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.004308 |
|
||
| 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.003721 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.006915 |
|
||
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.005670 |
|
||
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006886 |
|
||
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.008136 |
|
||
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.005267 |
|
||
| 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.004266 |
|
||
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.004459 |
|
||
| 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.004266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.199259
|
||
|
||
|
||
Printed all double excitations greater than 0.003440
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7142 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8403 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4114 % / 2.7483 %
|
||
|
||
||T1||/||T2|| : 5.5361
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.676439 |
|
||
| 3 7 | 1 1 | 90 | | 0.676439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.094418 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.094418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.196815
|
||
|
||
|
||
Printed all double excitations greater than 0.035551
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.2218 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3679 % / 20.4103 %
|
||
|
||
||T1||/||T2|| : 1.9526
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.625571 |
|
||
| 3 7 | 1 1 | 90 | | -0.625571 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.294926 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.294926 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.178013
|
||
|
||
|
||
Printed all double excitations greater than 0.091166
|
||
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= 0.898361
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.576206 15.679365
|
||
2 0.871483 23.714247
|
||
3 0.898474 24.448708
|
||
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= 0.898474
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.576206 15.679363
|
||
2 0.871483 23.714253
|
||
3 0.898473 24.448703
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.371074928178757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2603 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1540 % / 0.5858 %
|
||
|
||
||T1||/||T2|| : 11.5837
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.951410 |
|
||
| 5 1 | 2 3 | 30 | | -0.278544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004056 |
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.008772 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.011089 |
|
||
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | -0.007542 |
|
||
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004483 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.007798 |
|
||
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.007798 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.004462 |
|
||
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | -0.012082 |
|
||
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.006335 |
|
||
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.006122 |
|
||
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.006122 |
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.016087 |
|
||
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.010081 |
|
||
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | 0.006580 |
|
||
| 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.003704 |
|
||
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.008707 |
|
||
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.008707 |
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.014376 |
|
||
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.007911 |
|
||
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.004304 |
|
||
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.004304 |
|
||
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.009436 |
|
||
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.006097 |
|
||
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | 0.007296 |
|
||
| 5 1 1 1 | 8 8 3 3 | 36 34 | (-) 3204 | -0.003599 |
|
||
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | -0.003854 |
|
||
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.010637 |
|
||
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.006718 |
|
||
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.005567 |
|
||
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.007753 |
|
||
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.009876 |
|
||
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003859 |
|
||
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004613 |
|
||
| 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003481 |
|
||
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003516 |
|
||
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.005527 |
|
||
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003516 |
|
||
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.005527 |
|
||
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.005567 |
|
||
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004453 |
|
||
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.007753 |
|
||
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.009876 |
|
||
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003859 |
|
||
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004613 |
|
||
| 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003481 |
|
||
| 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003561 |
|
||
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | -0.005144 |
|
||
| 2 1 6 1 | 6 2 1 3 | 88 28 | (+) 2680 | -0.003451 |
|
||
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.008850 |
|
||
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.004934 |
|
||
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.004223 |
|
||
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004081 |
|
||
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.004934 |
|
||
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.004223 |
|
||
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004081 |
|
||
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.009147 |
|
||
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.003497 |
|
||
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005035 |
|
||
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004391 |
|
||
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | -0.004338 |
|
||
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | -0.003564 |
|
||
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.010167 |
|
||
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.013546 |
|
||
| 1 6 5 6 | 13 2 2 1 | 82 83 | (-) 7954 | -0.003929 |
|
||
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.003497 |
|
||
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005035 |
|
||
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004391 |
|
||
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | -0.004338 |
|
||
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | -0.003564 |
|
||
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.010167 |
|
||
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.013546 |
|
||
| 1 7 5 7 | 6 2 2 1 | 75 90 | (-) 8619 | -0.003929 |
|
||
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.009210 |
|
||
| 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.004663 |
|
||
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004140 |
|
||
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.003639 |
|
||
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010061 |
|
||
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.006558 |
|
||
| 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.004308 |
|
||
| 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.003721 |
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.006917 |
|
||
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.005670 |
|
||
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006886 |
|
||
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.008136 |
|
||
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.005267 |
|
||
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.004459 |
|
||
| 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.004266 |
|
||
| 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.004266 |
|
||
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.009210 |
|
||
| 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.004663 |
|
||
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004140 |
|
||
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.003639 |
|
||
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010061 |
|
||
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.006558 |
|
||
| 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.004308 |
|
||
| 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.003721 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.006917 |
|
||
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.005670 |
|
||
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006886 |
|
||
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.008136 |
|
||
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.005267 |
|
||
| 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.004266 |
|
||
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.004459 |
|
||
| 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.004266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.199259
|
||
|
||
|
||
Printed all double excitations greater than 0.003440
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7143 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8418 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4111 % / 2.7470 %
|
||
|
||
||T1||/||T2|| : 5.5375
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.676446 |
|
||
| 3 7 | 1 1 | 90 | | 0.676446 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.094396 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.094396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.196816
|
||
|
||
|
||
Printed all double excitations greater than 0.035542
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.5098 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3680 % / 20.1222 %
|
||
|
||
||T1||/||T2|| : 1.9699
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.626689 |
|
||
| 3 7 | 1 1 | 90 | | -0.626689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.292723 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.292723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.178337
|
||
|
||
|
||
Printed all double excitations greater than 0.090532
|
||
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= 0.871483
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.576242 15.680339
|
||
2 0.871513 23.715069
|
||
|
||
Converged root to diff. -0.000030 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.398035454357625
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2608 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1539 % / 0.5854 %
|
||
|
||
||T1||/||T2|| : 11.5876
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.951418 |
|
||
| 5 1 | 2 3 | 30 | | -0.278525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004055 |
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.008769 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.011084 |
|
||
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | -0.007541 |
|
||
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004482 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.007796 |
|
||
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.007796 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.004462 |
|
||
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | -0.012080 |
|
||
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.006334 |
|
||
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.006120 |
|
||
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.006120 |
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.016077 |
|
||
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.010077 |
|
||
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | 0.006579 |
|
||
| 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.003704 |
|
||
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.008702 |
|
||
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.008702 |
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.014372 |
|
||
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.007907 |
|
||
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.004302 |
|
||
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.004302 |
|
||
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.009434 |
|
||
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.006097 |
|
||
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | 0.007296 |
|
||
| 5 1 1 1 | 8 8 3 3 | 36 34 | (-) 3204 | -0.003598 |
|
||
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | -0.003853 |
|
||
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.010634 |
|
||
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.006716 |
|
||
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.005565 |
|
||
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.007747 |
|
||
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.009869 |
|
||
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003857 |
|
||
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004611 |
|
||
| 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003480 |
|
||
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003516 |
|
||
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.005526 |
|
||
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003516 |
|
||
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.005526 |
|
||
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.005565 |
|
||
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004451 |
|
||
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.007747 |
|
||
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.009869 |
|
||
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003857 |
|
||
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004611 |
|
||
| 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003480 |
|
||
| 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003560 |
|
||
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | -0.005144 |
|
||
| 2 1 6 1 | 6 2 1 3 | 88 28 | (+) 2680 | -0.003451 |
|
||
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.008846 |
|
||
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.004933 |
|
||
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.004223 |
|
||
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004080 |
|
||
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.004933 |
|
||
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.004223 |
|
||
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004080 |
|
||
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.009143 |
|
||
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.003495 |
|
||
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005032 |
|
||
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004391 |
|
||
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | -0.004338 |
|
||
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | -0.003563 |
|
||
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.010162 |
|
||
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.013540 |
|
||
| 1 6 5 6 | 13 2 2 1 | 82 83 | (-) 7954 | -0.003928 |
|
||
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.003495 |
|
||
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005032 |
|
||
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004391 |
|
||
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | -0.004338 |
|
||
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | -0.003563 |
|
||
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.010162 |
|
||
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.013540 |
|
||
| 1 7 5 7 | 6 2 2 1 | 75 90 | (-) 8619 | -0.003928 |
|
||
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.009206 |
|
||
| 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.004662 |
|
||
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004138 |
|
||
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.003638 |
|
||
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.010056 |
|
||
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.006554 |
|
||
| 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.004307 |
|
||
| 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.003720 |
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.006898 |
|
||
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.005663 |
|
||
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006883 |
|
||
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.008133 |
|
||
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.005265 |
|
||
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.004458 |
|
||
| 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.004264 |
|
||
| 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.004264 |
|
||
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.009206 |
|
||
| 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.004662 |
|
||
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004138 |
|
||
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.003638 |
|
||
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.010056 |
|
||
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.006554 |
|
||
| 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.004307 |
|
||
| 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.003720 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.006898 |
|
||
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.005663 |
|
||
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006883 |
|
||
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.008133 |
|
||
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.005265 |
|
||
| 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.004264 |
|
||
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.004458 |
|
||
| 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.004264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.199259
|
||
|
||
|
||
Printed all double excitations greater than 0.003439
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9086 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4106 % / 2.6807 %
|
||
|
||
||T1||/||T2|| : 5.5989
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.676650 |
|
||
| 3 7 | 1 1 | 90 | | 0.676650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.092851 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.092851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.196884
|
||
|
||
|
||
Printed all double excitations greater than 0.035165
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.576242
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.576569 15.689230
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.576569
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.576568 15.689224
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.692979848848751
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2651 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1532 % / 0.5818 %
|
||
|
||
||T1||/||T2|| : 11.6220
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.951480 |
|
||
| 5 1 | 2 3 | 30 | | -0.278363 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | -0.004052 |
|
||
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.008737 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | 0.011043 |
|
||
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | -0.007535 |
|
||
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | 0.004473 |
|
||
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.007779 |
|
||
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.007779 |
|
||
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.004449 |
|
||
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | -0.012062 |
|
||
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | -0.006323 |
|
||
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.006104 |
|
||
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.006104 |
|
||
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015968 |
|
||
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.010048 |
|
||
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | 0.006572 |
|
||
| 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.003705 |
|
||
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.008658 |
|
||
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.008658 |
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.014327 |
|
||
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.007878 |
|
||
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.004287 |
|
||
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.004287 |
|
||
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.009410 |
|
||
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.006092 |
|
||
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | 0.007290 |
|
||
| 5 1 1 1 | 8 8 3 3 | 36 34 | (-) 3204 | -0.003594 |
|
||
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | -0.003852 |
|
||
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.010604 |
|
||
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.006703 |
|
||
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.005554 |
|
||
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.007700 |
|
||
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.009814 |
|
||
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003840 |
|
||
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004594 |
|
||
| 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003476 |
|
||
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003516 |
|
||
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.005523 |
|
||
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003516 |
|
||
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.005523 |
|
||
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.005554 |
|
||
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004443 |
|
||
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.007700 |
|
||
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.009814 |
|
||
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003840 |
|
||
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004594 |
|
||
| 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003476 |
|
||
| 2 1 6 1 | 1 2 1 3 | 83 28 | (-) 2675 | -0.003551 |
|
||
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | -0.005140 |
|
||
| 2 1 6 1 | 6 2 1 3 | 88 28 | (+) 2680 | -0.003452 |
|
||
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.008808 |
|
||
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.004930 |
|
||
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.004220 |
|
||
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | 0.004070 |
|
||
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | 0.003431 |
|
||
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.004930 |
|
||
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.004220 |
|
||
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | 0.004070 |
|
||
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | 0.003431 |
|
||
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.009129 |
|
||
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | 0.003473 |
|
||
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | 0.005013 |
|
||
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | 0.004394 |
|
||
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | -0.004334 |
|
||
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | -0.003559 |
|
||
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.010117 |
|
||
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.013505 |
|
||
| 1 6 5 6 | 13 2 2 1 | 82 83 | (-) 7954 | -0.003918 |
|
||
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | 0.003473 |
|
||
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | 0.005013 |
|
||
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | 0.004394 |
|
||
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | -0.004334 |
|
||
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | -0.003559 |
|
||
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.010117 |
|
||
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.013505 |
|
||
| 1 7 5 7 | 6 2 2 1 | 75 90 | (-) 8619 | -0.003918 |
|
||
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.009140 |
|
||
| 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.004638 |
|
||
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004127 |
|
||
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.003633 |
|
||
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009988 |
|
||
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.006515 |
|
||
| 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.004288 |
|
||
| 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.003715 |
|
||
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.006805 |
|
||
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.005605 |
|
||
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006845 |
|
||
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.008114 |
|
||
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.005254 |
|
||
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.004407 |
|
||
| 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.004238 |
|
||
| 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.004238 |
|
||
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.009140 |
|
||
| 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.004638 |
|
||
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004127 |
|
||
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.003633 |
|
||
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009988 |
|
||
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.006515 |
|
||
| 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.004288 |
|
||
| 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.003715 |
|
||
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.006805 |
|
||
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.005605 |
|
||
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006845 |
|
||
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.008114 |
|
||
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.005254 |
|
||
| 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.004238 |
|
||
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.004407 |
|
||
| 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.004238 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.199264
|
||
|
||
|
||
Printed all double excitations greater than 0.003429
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.006127
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6138709994 16.7042796201
|
||
2 0.8073860466 21.9700919192
|
||
3 1.0055551640 27.3625479118
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.655677246942417
|
||
@@ 6 2 -198.462162199768329
|
||
@@ 6 3 -198.263993082347810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7043 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2313 %
|
||
|
||
Double Excitation Contribution : 9.7687 %
|
||
|
||
||T1||/||T2|| : 3.0392
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 22 | | 0.919511 |
|
||
| 5 2 | 2 1 | 23 | | -0.225485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.212269 |
|
||
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.065494 |
|
||
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.075050 |
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.090781 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.082776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.189980
|
||
|
||
Printed all double excitations greater than 0.062510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9701 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1074 %
|
||
|
||
Double Excitation Contribution : 4.8926 %
|
||
|
||
||T1||/||T2|| : 4.4090
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.965470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.080834 |
|
||
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.052526 |
|
||
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.059153 |
|
||
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.053945 |
|
||
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.045550 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.063357 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.046950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.195046
|
||
|
||
Printed all double excitations greater than 0.044239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2996 %
|
||
|
||
Double Excitation Contribution : 5.7004 %
|
||
|
||
||T1||/||T2|| : 4.0673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 54 | | 0.948791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 7 7 1 3 | 7 21 | 1927 | 0.067930 |
|
||
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.076156 |
|
||
| 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.048034 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.067957 |
|
||
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.059884 |
|
||
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.049993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
Printed all single excitations greater than 0.194216
|
||
|
||
Printed all double excitations greater than 0.047751
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.005555
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.613872 16.704301
|
||
2 0.807385 21.970062
|
||
3 1.005555 27.362530
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.263993729717384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7043 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2313 %
|
||
|
||
Double Excitation Contribution : 9.7687 %
|
||
|
||
||T1||/||T2|| : 3.0392
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 22 | | 0.919511 |
|
||
| 5 2 | 2 1 | 23 | | -0.225485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.212269 |
|
||
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.065494 |
|
||
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.075050 |
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.090781 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.082776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.189980
|
||
|
||
Printed all double excitations greater than 0.062510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9701 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1074 %
|
||
|
||
Double Excitation Contribution : 4.8926 %
|
||
|
||
||T1||/||T2|| : 4.4090
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.965470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.080834 |
|
||
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.052526 |
|
||
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.059153 |
|
||
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.053945 |
|
||
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.045550 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.063357 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.046950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.195046
|
||
|
||
Printed all double excitations greater than 0.044239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2996 %
|
||
|
||
Double Excitation Contribution : 5.7004 %
|
||
|
||
||T1||/||T2|| : 4.0673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 54 | | 0.948791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 7 7 1 3 | 7 21 | 1927 | 0.067930 |
|
||
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.076156 |
|
||
| 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.048034 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.067957 |
|
||
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.059884 |
|
||
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.049993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
Printed all single excitations greater than 0.194216
|
||
|
||
Printed all double excitations greater than 0.047751
|
||
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= 0.807385
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.614181 16.712711
|
||
2 0.807193 21.964848
|
||
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= 0.807193
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.614181 16.712717
|
||
2 0.807193 21.964840
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.462355215324635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7127 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3613 %
|
||
|
||
Double Excitation Contribution : 9.6387 %
|
||
|
||
||T1||/||T2|| : 3.0618
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 22 | | 0.920252 |
|
||
| 5 2 | 2 1 | 23 | | -0.225343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.210189 |
|
||
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.064971 |
|
||
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.074895 |
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.090276 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.082188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.190117
|
||
|
||
Printed all double excitations greater than 0.062093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1604 %
|
||
|
||
Double Excitation Contribution : 4.8396 %
|
||
|
||
||T1||/||T2|| : 4.4343
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.965736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.080263 |
|
||
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.052324 |
|
||
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.058729 |
|
||
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.053519 |
|
||
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.045139 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.062913 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.046543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.195100
|
||
|
||
Printed all double excitations greater than 0.043998
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.614181
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.614465 16.720455
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.614465
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.614465 16.720445
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.655083165130037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4759 %
|
||
|
||
Double Excitation Contribution : 9.5241 %
|
||
|
||
||T1||/||T2|| : 3.0821
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 22 | | 0.920899 |
|
||
| 5 2 | 2 1 | 23 | | -0.225239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.208334 |
|
||
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.064503 |
|
||
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.074750 |
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.089812 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.081697 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.190238
|
||
|
||
Printed all double excitations greater than 0.061722
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.995674
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5727826749 15.5862094345
|
||
2 0.7876569819 21.4332367596
|
||
3 0.9955252706 27.0896206297
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.696765571483894
|
||
@@ 6 2 -198.481891264465190
|
||
@@ 6 3 -198.274022975721891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0392 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2328 % / 1.7280 %
|
||
|
||
||T1||/||T2|| : 7.0711
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 22 | | 0.954032 |
|
||
| 5 2 | 2 1 | 23 | | -0.248649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.080957 |
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.042035 |
|
||
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.029756 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.038475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198030
|
||
|
||
|
||
Printed all double excitations greater than 0.028005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4650 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4394 % / 1.0956 %
|
||
|
||
||T1||/||T2|| : 8.0092
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.980276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.040575 |
|
||
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.025879 |
|
||
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.035546 |
|
||
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.028986 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.027472 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.198459
|
||
|
||
|
||
Printed all double excitations greater than 0.024779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9261 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4082 % / 1.6657 %
|
||
|
||
||T1||/||T2|| : 6.8715
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 54 | | 0.960822 |
|
||
| 5 2 | 2 1 | 23 | | -0.220838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 7 7 1 3 | 7 21 | (-) 1927 | 0.032853 |
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.046082 |
|
||
| 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | 0.044849 |
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | 0.029721 |
|
||
| 2 1 5 1 | 6 4 2 3 | 51 30 | (+) 8551 | -0.033445 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.197915
|
||
|
||
|
||
Printed all double excitations greater than 0.028802
|
||
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= 0.995525
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.572783 15.586206
|
||
2 0.787656 21.433223
|
||
3 0.995525 27.089610
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.274023377734324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0392 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2328 % / 1.7280 %
|
||
|
||
||T1||/||T2|| : 7.0711
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 22 | | 0.954032 |
|
||
| 5 2 | 2 1 | 23 | | -0.248649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.080957 |
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.042035 |
|
||
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.029756 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.038475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198030
|
||
|
||
|
||
Printed all double excitations greater than 0.028005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4650 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4394 % / 1.0956 %
|
||
|
||
||T1||/||T2|| : 8.0092
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.980276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.040575 |
|
||
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.025879 |
|
||
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.035546 |
|
||
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.028986 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.027472 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.198459
|
||
|
||
|
||
Printed all double excitations greater than 0.024779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9261 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4082 % / 1.6657 %
|
||
|
||
||T1||/||T2|| : 6.8715
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 54 | | 0.960822 |
|
||
| 5 2 | 2 1 | 23 | | -0.220838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 7 7 1 3 | 7 21 | (-) 1927 | 0.032853 |
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.046082 |
|
||
| 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | 0.044849 |
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | 0.029721 |
|
||
| 2 1 5 1 | 6 4 2 3 | 51 30 | (+) 8551 | -0.033445 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.197915
|
||
|
||
|
||
Printed all double excitations greater than 0.028802
|
||
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= 0.787656
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.573013 15.592471
|
||
2 0.787440 21.427343
|
||
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= 0.787440
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.573013 15.592467
|
||
2 0.787440 21.427326
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.482108477204861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0659 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2314 % / 1.7027 %
|
||
|
||
||T1||/||T2|| : 7.1206
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 22 | | 0.954251 |
|
||
| 5 2 | 2 1 | 23 | | -0.248318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.079982 |
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.041775 |
|
||
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.029506 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.038161 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198056
|
||
|
||
|
||
Printed all double excitations greater than 0.027815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4836 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4340 % / 1.0823 %
|
||
|
||
||T1||/||T2|| : 8.0590
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.980372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.040293 |
|
||
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.025774 |
|
||
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.035271 |
|
||
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.028751 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.027251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.198478
|
||
|
||
|
||
Printed all double excitations greater than 0.024628
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.573013
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.573240 15.598645
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.573240
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.573240 15.598649
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.696308435823966
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0905 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2303 % / 1.6792 %
|
||
|
||
||T1||/||T2|| : 7.1673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 22 | | 0.954453 |
|
||
| 5 2 | 2 1 | 23 | | -0.248018 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.079066 |
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.041521 |
|
||
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.029287 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.037880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198081
|
||
|
||
|
||
Printed all double excitations greater than 0.027637
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.006127
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6138709994 16.7042796201
|
||
2 0.8073860466 21.9700919192
|
||
3 1.0055551640 27.3625479118
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.655677246942417
|
||
@@ 7 2 -198.462162199768329
|
||
@@ 7 3 -198.263993082347810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7043 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2313 %
|
||
|
||
Double Excitation Contribution : 9.7687 %
|
||
|
||
||T1||/||T2|| : 3.0392
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 25 | | 0.919511 |
|
||
| 5 3 | 2 1 | 26 | | -0.225485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.212269 |
|
||
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.065494 |
|
||
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.075050 |
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.090781 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.082776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.189980
|
||
|
||
Printed all double excitations greater than 0.062510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9701 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1074 %
|
||
|
||
Double Excitation Contribution : 4.8926 %
|
||
|
||
||T1||/||T2|| : 4.4090
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.965470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.080834 |
|
||
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.052526 |
|
||
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.059153 |
|
||
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.046950 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.063357 |
|
||
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.045550 |
|
||
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.053945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.195046
|
||
|
||
Printed all double excitations greater than 0.044239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2996 %
|
||
|
||
Double Excitation Contribution : 5.7004 %
|
||
|
||
||T1||/||T2|| : 4.0673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 57 | | 0.948791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 10 7 1 3 | 10 21 | 1930 | 0.067930 |
|
||
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.076156 |
|
||
| 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.048034 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.067957 |
|
||
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.059884 |
|
||
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.049993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
Printed all single excitations greater than 0.194216
|
||
|
||
Printed all double excitations greater than 0.047751
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.005555
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.613872 16.704301
|
||
2 0.807385 21.970062
|
||
3 1.005555 27.362530
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.263993729717384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7043 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2313 %
|
||
|
||
Double Excitation Contribution : 9.7687 %
|
||
|
||
||T1||/||T2|| : 3.0392
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 25 | | 0.919511 |
|
||
| 5 3 | 2 1 | 26 | | -0.225485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.212269 |
|
||
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.065494 |
|
||
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.075050 |
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.090781 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.082776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.189980
|
||
|
||
Printed all double excitations greater than 0.062510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9701 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1074 %
|
||
|
||
Double Excitation Contribution : 4.8926 %
|
||
|
||
||T1||/||T2|| : 4.4090
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.965470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.080834 |
|
||
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.052526 |
|
||
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.059153 |
|
||
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.046950 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.063357 |
|
||
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.045550 |
|
||
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.053945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.195046
|
||
|
||
Printed all double excitations greater than 0.044239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2996 %
|
||
|
||
Double Excitation Contribution : 5.7004 %
|
||
|
||
||T1||/||T2|| : 4.0673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 57 | | 0.948791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 10 7 1 3 | 10 21 | 1930 | 0.067930 |
|
||
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.076156 |
|
||
| 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.048034 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.067957 |
|
||
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.059884 |
|
||
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.049993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
Printed all single excitations greater than 0.194216
|
||
|
||
Printed all double excitations greater than 0.047751
|
||
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= 0.807385
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.614181 16.712711
|
||
2 0.807193 21.964848
|
||
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= 0.807193
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.614181 16.712717
|
||
2 0.807193 21.964840
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.462355215324635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7127 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3613 %
|
||
|
||
Double Excitation Contribution : 9.6387 %
|
||
|
||
||T1||/||T2|| : 3.0618
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 25 | | 0.920252 |
|
||
| 5 3 | 2 1 | 26 | | -0.225343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.210189 |
|
||
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.064971 |
|
||
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.074895 |
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.090276 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.082188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.190117
|
||
|
||
Printed all double excitations greater than 0.062093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1604 %
|
||
|
||
Double Excitation Contribution : 4.8396 %
|
||
|
||
||T1||/||T2|| : 4.4343
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.965736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.080263 |
|
||
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.052324 |
|
||
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.058729 |
|
||
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.046543 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.062913 |
|
||
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.045139 |
|
||
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.053519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.195100
|
||
|
||
Printed all double excitations greater than 0.043998
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.614181
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.614465 16.720455
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.614465
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.614465 16.720445
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.655083165130037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4759 %
|
||
|
||
Double Excitation Contribution : 9.5241 %
|
||
|
||
||T1||/||T2|| : 3.0821
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 25 | | 0.920899 |
|
||
| 5 3 | 2 1 | 26 | | -0.225239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.208334 |
|
||
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.064503 |
|
||
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.074750 |
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.089812 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.081697 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.190238
|
||
|
||
Printed all double excitations greater than 0.061722
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.995674
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5727826749 15.5862094345
|
||
2 0.7876569819 21.4332367596
|
||
3 0.9955252706 27.0896206297
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.696765571483894
|
||
@@ 7 2 -198.481891264465190
|
||
@@ 7 3 -198.274022975721891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0392 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2328 % / 1.7280 %
|
||
|
||
||T1||/||T2|| : 7.0711
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 25 | | 0.954032 |
|
||
| 5 3 | 2 1 | 26 | | -0.248649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.080957 |
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.042035 |
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.029756 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.038475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198030
|
||
|
||
|
||
Printed all double excitations greater than 0.028005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4650 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4394 % / 1.0956 %
|
||
|
||
||T1||/||T2|| : 8.0092
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.980276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.040575 |
|
||
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.025879 |
|
||
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.035546 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.027472 |
|
||
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.028986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.198459
|
||
|
||
|
||
Printed all double excitations greater than 0.024779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9261 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4082 % / 1.6657 %
|
||
|
||
||T1||/||T2|| : 6.8715
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 57 | | 0.960822 |
|
||
| 5 3 | 2 1 | 26 | | -0.220838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 10 7 1 3 | 10 21 | (-) 1930 | 0.032853 |
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.046082 |
|
||
| 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | 0.044849 |
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | 0.029721 |
|
||
| 1 1 7 1 | 9 8 1 3 | 64 34 | (+) 11760 | -0.033445 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.197915
|
||
|
||
|
||
Printed all double excitations greater than 0.028802
|
||
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= 0.995525
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.572783 15.586206
|
||
2 0.787656 21.433223
|
||
3 0.995525 27.089610
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.274023377734324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0392 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2328 % / 1.7280 %
|
||
|
||
||T1||/||T2|| : 7.0711
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 25 | | 0.954032 |
|
||
| 5 3 | 2 1 | 26 | | -0.248649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.080957 |
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.042035 |
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.029756 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.038475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198030
|
||
|
||
|
||
Printed all double excitations greater than 0.028005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4650 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4394 % / 1.0956 %
|
||
|
||
||T1||/||T2|| : 8.0092
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.980276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.040575 |
|
||
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.025879 |
|
||
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.035546 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.027472 |
|
||
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.028986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.198459
|
||
|
||
|
||
Printed all double excitations greater than 0.024779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9261 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4082 % / 1.6657 %
|
||
|
||
||T1||/||T2|| : 6.8715
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 57 | | 0.960822 |
|
||
| 5 3 | 2 1 | 26 | | -0.220838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 10 7 1 3 | 10 21 | (-) 1930 | 0.032853 |
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.046082 |
|
||
| 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | 0.044849 |
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | 0.029721 |
|
||
| 1 1 7 1 | 9 8 1 3 | 64 34 | (+) 11760 | -0.033445 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.197915
|
||
|
||
|
||
Printed all double excitations greater than 0.028802
|
||
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= 0.787656
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.573013 15.592471
|
||
2 0.787440 21.427343
|
||
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= 0.787440
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.573013 15.592467
|
||
2 0.787440 21.427326
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.482108477204861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0659 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2314 % / 1.7027 %
|
||
|
||
||T1||/||T2|| : 7.1206
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 25 | | 0.954251 |
|
||
| 5 3 | 2 1 | 26 | | -0.248318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.079982 |
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.041775 |
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.029506 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.038161 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198056
|
||
|
||
|
||
Printed all double excitations greater than 0.027815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4836 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4340 % / 1.0823 %
|
||
|
||
||T1||/||T2|| : 8.0590
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.980372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.040293 |
|
||
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.025774 |
|
||
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.035271 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.027251 |
|
||
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.028751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.198478
|
||
|
||
|
||
Printed all double excitations greater than 0.024628
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.573013
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.573240 15.598645
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.573240
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.573240 15.598649
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.696308435823966
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0905 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2303 % / 1.6792 %
|
||
|
||
||T1||/||T2|| : 7.1673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 25 | | 0.954453 |
|
||
| 5 3 | 2 1 | 26 | | -0.248018 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.079066 |
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.041521 |
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.029287 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.037880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198081
|
||
|
||
|
||
Printed all double excitations greater than 0.027637
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17504
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.052238
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8984485319 24.4480281956
|
||
2 0.9346366075 25.4327558236
|
||
3 0.9405306573 25.5931410772
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.371099714402703
|
||
@@ 8 2 -198.334911638837411
|
||
@@ 8 3 -198.329017589037505
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.6558 %
|
||
|
||
Double Excitation Contribution : 87.3442 %
|
||
|
||
||T1||/||T2|| : 0.3807
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.251173 |
|
||
| 3 6 | 1 1 | 30 | | -0.251173 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.621913 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.621913 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9485
|
||
|
||
Printed all single excitations greater than 0.071150
|
||
|
||
Printed all double excitations greater than 0.186916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4328 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3466 %
|
||
|
||
Double Excitation Contribution : 4.6534 %
|
||
|
||
||T1||/||T2|| : 4.5265
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.686921 |
|
||
| 3 6 | 1 1 | 30 | | 0.686921 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.057118 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.057118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.195291
|
||
|
||
Printed all double excitations greater than 0.043144
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.7211 %
|
||
|
||
Double Excitation Contribution : 15.2789 %
|
||
|
||
||T1||/||T2|| : 2.3548
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.646139 |
|
||
| 3 6 | 1 1 | 30 | | 0.646139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.231626 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.231626 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
Printed all single excitations greater than 0.184088
|
||
|
||
Printed all double excitations greater than 0.078176
|
||
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= 0.940531
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.900580 24.506016
|
||
2 0.934569 25.430907
|
||
3 0.940798 25.600410
|
||
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= 0.940798
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.900575 24.505883
|
||
2 0.934569 25.430916
|
||
3 0.940797 25.600396
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -198.328750980680979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.1446 %
|
||
|
||
Double Excitation Contribution : 85.8554 %
|
||
|
||
||T1||/||T2|| : 0.4059
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.265537 |
|
||
| 3 6 | 1 1 | 30 | | -0.265537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.616198 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.616198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9489
|
||
|
||
Printed all single excitations greater than 0.075219
|
||
|
||
Printed all double excitations greater than 0.185316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3860 %
|
||
|
||
Double Excitation Contribution : 4.6140 %
|
||
|
||
||T1||/||T2|| : 4.5468
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.687071 |
|
||
| 3 6 | 1 1 | 30 | | 0.687071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.056910 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.056910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.195332
|
||
|
||
Printed all double excitations greater than 0.042960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.6004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.4748 %
|
||
|
||
Double Excitation Contribution : 16.5252 %
|
||
|
||
||T1||/||T2|| : 2.2475
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.641309 |
|
||
| 3 6 | 1 1 | 30 | | 0.641309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.244158 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.244158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.182729
|
||
|
||
Printed all double excitations greater than 0.081302
|
||
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= 0.934569
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.900688 24.508956
|
||
2 0.934561 25.430704
|
||
|
||
Converged root to diff. 0.000008 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.334987052763154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.1446 %
|
||
|
||
Double Excitation Contribution : 85.8554 %
|
||
|
||
||T1||/||T2|| : 0.4059
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.265537 |
|
||
| 3 6 | 1 1 | 30 | | -0.265537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.616198 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.616198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9489
|
||
|
||
Printed all single excitations greater than 0.075219
|
||
|
||
Printed all double excitations greater than 0.185316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4307 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3860 %
|
||
|
||
Double Excitation Contribution : 4.6140 %
|
||
|
||
||T1||/||T2|| : 4.5468
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.687071 |
|
||
| 3 6 | 1 1 | 30 | | 0.687071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.056910 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.056910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.195332
|
||
|
||
Printed all double excitations greater than 0.042960
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.900688
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.901311 24.525914
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.901311
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.901300 24.525613
|
||
|
||
Converged root to diff. 0.000011 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.368248538489723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5256 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.7139 %
|
||
|
||
Double Excitation Contribution : 85.2861 %
|
||
|
||
||T1||/||T2|| : 0.4154
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.270826 |
|
||
| 3 6 | 1 1 | 30 | | -0.270826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.614007 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.614007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9491
|
||
|
||
Printed all single excitations greater than 0.076717
|
||
|
||
Printed all double excitations greater than 0.184701
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34965
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.056091
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8967292084 24.4012430215
|
||
2 0.9236626876 25.1341402729
|
||
3 0.9345102563 25.4293176327
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.372819037965002
|
||
@@ 8 2 -198.345885558738843
|
||
@@ 8 3 -198.335037990031850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4012 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 74.9751 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3656 % / 24.6593 %
|
||
|
||
||T1||/||T2|| : 1.7309
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.608818 |
|
||
| 3 6 | 1 1 | 30 | | 0.608818 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.325729 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.325729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.173176
|
||
|
||
|
||
Printed all double excitations greater than 0.100050
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.1594 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3152 % / 16.5254 %
|
||
|
||
||T1||/||T2|| : 2.2222
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.635074 |
|
||
| 3 6 | 1 1 | 30 | | 0.635074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.266850 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.266850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.182384
|
||
|
||
|
||
Printed all double excitations greater than 0.082075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3165 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4567 % / 1.2268 %
|
||
|
||
||T1||/||T2|| : 7.6421
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.696943 |
|
||
| 3 6 | 1 1 | 30 | | -0.696943 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.029089 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.029089 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.198309
|
||
|
||
|
||
Printed all double excitations greater than 0.025950
|
||
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= 0.934510
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.898103 24.438618
|
||
2 0.924862 25.166777
|
||
3 0.934461 25.427969
|
||
|
||
Converged root to diff. 0.000050 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -198.335087550527106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.5554 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3676 % / 21.0771 %
|
||
|
||
||T1||/||T2|| : 1.9139
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.622974 |
|
||
| 3 6 | 1 1 | 30 | | 0.622974 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.299964 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.299964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.177263
|
||
|
||
|
||
Printed all double excitations greater than 0.092617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1668 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.3160 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3062 % / 19.3778 %
|
||
|
||
||T1||/||T2|| : 2.0200
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.623732 |
|
||
| 3 6 | 1 1 | 30 | | 0.623732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.290092 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.290092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.179238
|
||
|
||
|
||
Printed all double excitations greater than 0.088733
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3390 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4513 % / 1.2097 %
|
||
|
||
||T1||/||T2|| : 7.6946
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.697033 |
|
||
| 3 6 | 1 1 | 30 | | -0.697033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.028972 |
|
||
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.028972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.198332
|
||
|
||
|
||
Printed all double excitations greater than 0.025776
|
||
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= 0.924862
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.898204 24.441386
|
||
2 0.924961 25.169464
|
||
|
||
Converged root to diff. -0.000099 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.344587427625413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.8125 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3677 % / 20.8198 %
|
||
|
||
||T1||/||T2|| : 1.9287
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.623978 |
|
||
| 3 6 | 1 1 | 30 | | 0.623978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.298030 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.298030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.177553
|
||
|
||
|
||
Printed all double excitations greater than 0.092060
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.0837 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3055 % / 19.6108 %
|
||
|
||
||T1||/||T2|| : 2.0052
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.622798 |
|
||
| 3 6 | 1 1 | 30 | | 0.622798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.291909 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.291909 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.178979
|
||
|
||
|
||
Printed all double excitations greater than 0.089255
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.898204
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.898476 24.448773
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.898476
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.898475 24.448760
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.371072821637711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.5132 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3680 % / 20.1188 %
|
||
|
||
||T1||/||T2|| : 1.9701
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.626702 |
|
||
| 3 6 | 1 1 | 30 | | 0.626702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.292699 |
|
||
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.292699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.178340
|
||
|
||
|
||
Printed all double excitations greater than 0.090525
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -198.7194867902
|
||
Total MP2 energy: -199.2504833837
|
||
Total CC2 energy: -199.2544572859
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.0849356 | 29.52260 | 238115.838 | 97.05 |
|
||
| ^1Ag | 2 | 1.1138438 | 30.30923 | 244460.454 | 96.11 |
|
||
| ^1Ag | 3 | 1.1456674 | 31.17520 | 251444.939 | 95.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9953442 | 27.08469 | 218452.799 | 99.32 |
|
||
| ^3Ag | 2 | 1.0539816 | 28.68030 | 231322.217 | 99.08 |
|
||
| ^3Ag | 3 | 1.0665393 | 29.02201 | 234078.316 | 98.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3691985 | 10.04640 | 81029.693 | 97.18 |
|
||
| ^1B3u | 2 | 0.8994867 | 24.47628 | 197414.504 | 95.88 |
|
||
| ^1B3u | 3 | 1.0748835 | 29.24907 | 235909.648 | 94.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3105241 | 8.44979 | 68152.160 | 99.11 |
|
||
| ^3B3u | 2 | 0.8778686 | 23.88802 | 192669.886 | 98.65 |
|
||
| ^3B3u | 3 | 1.0454421 | 28.44793 | 229448.024 | 98.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3691985 | 10.04640 | 81029.693 | 97.18 |
|
||
| ^1B2u | 2 | 0.8994867 | 24.47628 | 197414.504 | 95.88 |
|
||
| ^1B2u | 3 | 1.0748835 | 29.24907 | 235909.648 | 94.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3105241 | 8.44979 | 68152.160 | 99.11 |
|
||
| ^3B2u | 2 | 0.8778686 | 23.88802 | 192669.886 | 98.65 |
|
||
| ^3B2u | 3 | 1.0454421 | 28.44793 | 229448.024 | 98.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.0813356 | 29.42464 | 237325.721 | 96.99 |
|
||
| ^1B1g | 2 | 1.0849354 | 29.52259 | 238115.790 | 96.71 |
|
||
| ^1B1g | 3 | 1.1964964 | 32.55832 | 262600.599 | 94.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0539815 | 28.68030 | 231322.196 | 99.08 |
|
||
| ^3B1g | 2 | 1.0823174 | 29.45136 | 237541.217 | 98.86 |
|
||
| ^3B1g | 3 | 1.1860978 | 32.27536 | 260318.375 | 97.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7706793 | 20.97125 | 169144.554 | 97.06 |
|
||
| ^1B1u | 2 | 0.9307295 | 25.32644 | 204271.518 | 96.61 |
|
||
| ^1B1u | 3 | 1.0128077 | 27.55990 | 222285.600 | 95.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5852865 | 15.92646 | 128455.547 | 99.44 |
|
||
| ^3B1u | 2 | 0.8725035 | 23.74203 | 191492.392 | 99.04 |
|
||
| ^3B1u | 3 | 0.9076760 | 24.69912 | 199211.863 | 98.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6301327 | 17.14678 | 138298.141 | 95.98 |
|
||
| ^1B2g | 2 | 0.8018443 | 21.81929 | 175984.473 | 96.30 |
|
||
| ^1B2g | 3 | 1.0046146 | 27.33695 | 220487.419 | 96.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5811374 | 15.81355 | 127544.909 | 98.90 |
|
||
| ^3B2g | 2 | 0.7824030 | 21.29027 | 171717.615 | 98.73 |
|
||
| ^3B2g | 3 | 0.9958940 | 27.09966 | 218573.474 | 98.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6301327 | 17.14678 | 138298.141 | 95.98 |
|
||
| ^1B3g | 2 | 0.8018443 | 21.81929 | 175984.473 | 96.30 |
|
||
| ^1B3g | 3 | 1.0046146 | 27.33695 | 220487.419 | 96.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5811374 | 15.81355 | 127544.909 | 98.90 |
|
||
| ^3B3g | 2 | 0.7824030 | 21.29027 | 171717.615 | 98.73 |
|
||
| ^3B3g | 3 | 0.9958940 | 27.09966 | 218573.474 | 98.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.9306534 | 25.32437 | 204254.816 | 96.75 |
|
||
| ^1Au | 2 | 0.9307298 | 25.32645 | 204271.569 | 96.61 |
|
||
| ^1Au | 3 | 1.3496143 | 36.72487 | 296206.091 | 94.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.9076768 | 24.69914 | 199212.037 | 98.86 |
|
||
| ^3Au | 2 | 0.9314622 | 25.34637 | 204432.311 | 98.74 |
|
||
| ^3Au | 3 | 1.3364339 | 36.36622 | 293313.345 | 97.99 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.1695216892
|
||
2 ^1Ag -198.1406134910
|
||
3 ^1Ag -198.1087898372
|
||
1 ^3Ag -198.2591130885
|
||
2 ^3Ag -198.2004757035
|
||
3 ^3Ag -198.1879179917
|
||
1 ^1B3u -198.8852588348
|
||
2 ^1B3u -198.3549706141
|
||
3 ^1B3u -198.1795738305
|
||
1 ^3B3u -198.9439331955
|
||
2 ^3B3u -198.3765886844
|
||
3 ^3B3u -198.2090151555
|
||
1 ^1B2u -198.8852588348
|
||
2 ^1B2u -198.3549706141
|
||
3 ^1B2u -198.1795738305
|
||
1 ^3B2u -198.9439331955
|
||
2 ^3B2u -198.3765886844
|
||
3 ^3B2u -198.2090151555
|
||
1 ^1B1g -198.1731217253
|
||
2 ^1B1g -198.1695219070
|
||
3 ^1B1g -198.0579609066
|
||
1 ^3B1g -198.2004757992
|
||
2 ^3B1g -198.1721398548
|
||
3 ^3B1g -198.0683594847
|
||
1 ^1B1u -198.4837779863
|
||
2 ^1B1u -198.3237277602
|
||
3 ^1B1u -198.2416495617
|
||
1 ^3B1u -198.6691707429
|
||
2 ^3B1u -198.3819537405
|
||
3 ^3B1u -198.3467812444
|
||
1 ^1B2g -198.6243245853
|
||
2 ^1B2g -198.4526130196
|
||
3 ^1B2g -198.2498426758
|
||
1 ^3B2g -198.6733199145
|
||
2 ^3B2g -198.4720542568
|
||
3 ^3B2g -198.2585632534
|
||
1 ^1B3g -198.6243245853
|
||
2 ^1B3g -198.4526130196
|
||
3 ^1B3g -198.2498426758
|
||
1 ^3B3g -198.6733199145
|
||
2 ^3B3g -198.4720542568
|
||
3 ^3B3g -198.2585632534
|
||
1 ^1Au -198.3238038568
|
||
2 ^1Au -198.3237275272
|
||
3 ^1Au -197.9048430168
|
||
1 ^3Au -198.3467804498
|
||
2 ^3Au -198.3229951305
|
||
3 ^3Au -197.9180233378
|
||
|
||
|
||
Total SCF energy: -198.7194867902
|
||
Total RSTAR energy: -199.2544572859
|
||
Total CCSD energy: -199.2558219668
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9229433 | 25.11457 | 202562.648 | 2.40 |
|
||
| ^1Ag | 2 | 0.9318281 | 25.35633 | 204512.627 | 8.05 |
|
||
| ^1Ag | 3 | 1.0887395 | 29.62611 | 238950.699 | 96.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9922715 | 27.00108 | 217778.419 | 99.26 |
|
||
| ^3Ag | 2 | 1.0542579 | 28.68782 | 231382.859 | 99.13 |
|
||
| ^3Ag | 3 | 1.0588215 | 28.81200 | 232384.458 | 98.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3679947 | 10.01364 | 80765.496 | 96.53 |
|
||
| ^1B3u | 2 | 0.9042431 | 24.60571 | 198458.413 | 95.46 |
|
||
| ^1B3u | 3 | 1.0813231 | 29.42430 | 237322.985 | 94.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3077678 | 8.37479 | 67547.213 | 99.00 |
|
||
| ^3B3u | 2 | 0.8808305 | 23.96862 | 193319.941 | 98.65 |
|
||
| ^3B3u | 3 | 1.0509641 | 28.59819 | 230659.967 | 98.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3679947 | 10.01364 | 80765.496 | 96.53 |
|
||
| ^1B2u | 2 | 0.9042431 | 24.60571 | 198458.413 | 95.46 |
|
||
| ^1B2u | 3 | 1.0813231 | 29.42430 | 237322.985 | 94.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3077678 | 8.37479 | 67547.213 | 99.00 |
|
||
| ^3B2u | 2 | 0.8808305 | 23.96862 | 193319.941 | 98.65 |
|
||
| ^3B2u | 3 | 1.0509641 | 28.59819 | 230659.967 | 98.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.9229431 | 25.11456 | 202562.591 | 1.34 |
|
||
| ^1B1g | 2 | 1.0834261 | 29.48152 | 237784.549 | 96.94 |
|
||
| ^1B1g | 3 | 1.0887393 | 29.62610 | 238950.657 | 95.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8974956 | 24.42210 | 196977.516 | 4.31 |
|
||
| ^3B1g | 2 | 1.0542622 | 28.68793 | 231383.806 | 99.13 |
|
||
| ^3B1g | 3 | 1.0852555 | 29.53130 | 238186.051 | 98.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7689725 | 20.92481 | 168769.958 | 96.31 |
|
||
| ^1B1u | 2 | 0.9342137 | 25.42125 | 205036.216 | 96.42 |
|
||
| ^1B1u | 3 | 1.0232490 | 27.84402 | 224577.202 | 95.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5760944 | 15.67633 | 126438.107 | 99.35 |
|
||
| ^3B1u | 2 | 0.8726409 | 23.74577 | 191522.537 | 98.98 |
|
||
| ^3B1u | 3 | 0.9095431 | 24.74993 | 199621.627 | 98.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6198510 | 16.86700 | 136041.563 | 93.22 |
|
||
| ^1B2g | 2 | 0.8067993 | 21.95413 | 177071.980 | 96.11 |
|
||
| ^1B2g | 3 | 1.0061268 | 27.37810 | 220819.306 | 95.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5759413 | 15.67216 | 126404.496 | 98.58 |
|
||
| ^3B2g | 2 | 0.7865305 | 21.40258 | 172623.491 | 98.80 |
|
||
| ^3B2g | 3 | 0.9956742 | 27.09367 | 218525.218 | 98.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6198510 | 16.86700 | 136041.563 | 93.22 |
|
||
| ^1B3g | 2 | 0.8067993 | 21.95413 | 177071.980 | 96.11 |
|
||
| ^1B3g | 3 | 1.0061268 | 27.37810 | 220819.306 | 95.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5759413 | 15.67216 | 126404.496 | 98.58 |
|
||
| ^3B3g | 2 | 0.7865305 | 21.40258 | 172623.491 | 98.80 |
|
||
| ^3B3g | 3 | 0.9956742 | 27.09367 | 218525.218 | 98.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.9328575 | 25.38434 | 204738.545 | 95.49 |
|
||
| ^1Au | 2 | 0.9342138 | 25.42125 | 205036.221 | 96.42 |
|
||
| ^1Au | 3 | 1.0522383 | 28.63286 | 230939.609 | 1.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.9095424 | 24.74991 | 199621.487 | 98.74 |
|
||
| ^3Au | 2 | 0.9343848 | 25.42590 | 205073.758 | 98.79 |
|
||
| ^3Au | 3 | 1.0560907 | 28.73769 | 231785.106 | 4.98 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.3328786233
|
||
2 ^1Ag -198.3239938657
|
||
3 ^1Ag -198.1670824611
|
||
1 ^3Ag -198.2635504693
|
||
2 ^3Ag -198.2015640784
|
||
3 ^3Ag -198.1970004608
|
||
1 ^1B3u -198.8878272872
|
||
2 ^1B3u -198.3515788945
|
||
3 ^1B3u -198.1744988746
|
||
1 ^3B3u -198.9480542156
|
||
2 ^3B3u -198.3749914978
|
||
3 ^3B3u -198.2048578201
|
||
1 ^1B2u -198.8878272872
|
||
2 ^1B2u -198.3515788945
|
||
3 ^1B2u -198.1744988746
|
||
1 ^3B2u -198.9480542156
|
||
2 ^3B2u -198.3749914978
|
||
3 ^3B2u -198.2048578201
|
||
1 ^1B1g -198.3328788848
|
||
2 ^1B1g -198.1723958355
|
||
3 ^1B1g -198.1670826550
|
||
1 ^3B1g -198.3583263594
|
||
2 ^3B1g -198.2015597665
|
||
3 ^3B1g -198.1705664580
|
||
1 ^1B1u -198.4868494492
|
||
2 ^1B1u -198.3216082182
|
||
3 ^1B1u -198.2325729336
|
||
1 ^3B1u -198.6797275591
|
||
2 ^3B1u -198.3831810737
|
||
3 ^3B1u -198.3462789028
|
||
1 ^1B2g -198.6359709901
|
||
2 ^1B2g -198.4490226540
|
||
3 ^1B2g -198.2496951675
|
||
1 ^3B2g -198.6798806992
|
||
2 ^3B2g -198.4692914630
|
||
3 ^3B2g -198.2601478038
|
||
1 ^1B3g -198.6359709901
|
||
2 ^1B3g -198.4490226540
|
||
3 ^1B3g -198.2496951675
|
||
1 ^3B3g -198.6798806992
|
||
2 ^3B3g -198.4692914630
|
||
3 ^3B3g -198.2601478038
|
||
1 ^1Au -198.3229645078
|
||
2 ^1Au -198.3216081967
|
||
3 ^1Au -198.2035836741
|
||
1 ^3Au -198.3462795416
|
||
2 ^3Au -198.3214371666
|
||
3 ^3Au -198.1997313072
|
||
|
||
|
||
Total SCF energy: -198.7194867902
|
||
Total RSTAR energy: -199.2558219668
|
||
Total CC3 energy: -199.2695482463
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7582992 | 20.63437 | 166427.445 | 0.61 |
|
||
| ^1Ag | 2 | 0.7779259 | 21.16844 | 170734.989 | 2.70 |
|
||
| ^1Ag | 3 | 1.0882769 | 29.61352 | 238849.168 | 96.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9935593 | 27.03612 | 218061.068 | 99.10 |
|
||
| ^3Ag | 2 | 1.0552516 | 28.71486 | 231600.963 | 98.96 |
|
||
| ^3Ag | 3 | 1.0562060 | 28.74083 | 231810.429 | 98.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3672360 | 9.99300 | 80598.980 | 95.93 |
|
||
| ^1B3u | 2 | 0.9026701 | 24.56290 | 198113.194 | 94.05 |
|
||
| ^1B3u | 3 | 1.0782840 | 29.34160 | 236655.992 | 91.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3076184 | 8.37072 | 67514.437 | 98.84 |
|
||
| ^3B3u | 2 | 0.8797627 | 23.93956 | 193085.585 | 98.22 |
|
||
| ^3B3u | 3 | 1.0484938 | 28.53097 | 230117.781 | 97.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3672360 | 9.99300 | 80598.980 | 95.93 |
|
||
| ^1B2u | 2 | 0.9026701 | 24.56290 | 198113.194 | 94.05 |
|
||
| ^1B2u | 3 | 1.0782840 | 29.34160 | 236655.992 | 91.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3076184 | 8.37072 | 67514.437 | 98.84 |
|
||
| ^3B2u | 2 | 0.8797627 | 23.93956 | 193085.585 | 98.22 |
|
||
| ^3B2u | 3 | 1.0484938 | 28.53097 | 230117.781 | 97.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7582991 | 20.63437 | 166427.416 | 0.34 |
|
||
| ^1B1g | 2 | 1.0842601 | 29.50422 | 237967.581 | 96.32 |
|
||
| ^1B1g | 3 | 1.0882769 | 29.61352 | 238849.164 | 95.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7265122 | 19.76940 | 159451.000 | 1.15 |
|
||
| ^3B1g | 2 | 1.0552553 | 28.71496 | 231601.764 | 98.96 |
|
||
| ^3B1g | 3 | 1.0850337 | 29.52527 | 238137.375 | 98.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7655759 | 20.83238 | 168024.496 | 95.67 |
|
||
| ^1B1u | 2 | 0.9345653 | 25.43081 | 205113.366 | 95.39 |
|
||
| ^1B1u | 3 | 1.0207945 | 27.77723 | 224038.488 | 93.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5765684 | 15.68922 | 126542.135 | 99.27 |
|
||
| ^3B1u | 2 | 0.8715128 | 23.71507 | 191274.947 | 96.91 |
|
||
| ^3B1u | 3 | 0.8984733 | 24.44870 | 197192.098 | 79.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6144651 | 16.72045 | 134859.496 | 90.48 |
|
||
| ^1B2g | 2 | 0.8071930 | 21.96484 | 177158.391 | 95.16 |
|
||
| ^1B2g | 3 | 1.0055545 | 27.36253 | 220693.705 | 94.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5732398 | 15.59865 | 125811.595 | 98.09 |
|
||
| ^3B2g | 2 | 0.7874398 | 21.42733 | 172823.051 | 98.48 |
|
||
| ^3B2g | 3 | 0.9955249 | 27.08961 | 218492.452 | 97.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6144651 | 16.72045 | 134859.496 | 90.48 |
|
||
| ^1B3g | 2 | 0.8071930 | 21.96484 | 177158.391 | 95.16 |
|
||
| ^1B3g | 3 | 1.0055545 | 27.36253 | 220693.705 | 94.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5732398 | 15.59865 | 125811.595 | 98.09 |
|
||
| ^3B3g | 2 | 0.7874398 | 21.42733 | 172823.051 | 98.48 |
|
||
| ^3B3g | 3 | 0.9955249 | 27.08961 | 218492.452 | 97.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.9012997 | 24.52561 | 197812.419 | 14.71 |
|
||
| ^1Au | 2 | 0.9345612 | 25.43070 | 205112.472 | 95.39 |
|
||
| ^1Au | 3 | 0.9407973 | 25.60040 | 206481.131 | 83.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.8984754 | 24.44876 | 197192.561 | 79.51 |
|
||
| ^3Au | 2 | 0.9249608 | 25.16946 | 203005.433 | 80.08 |
|
||
| ^3Au | 3 | 0.9344607 | 25.42797 | 205090.415 | 98.34 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.5112490056
|
||
2 ^1Ag -198.4916223878
|
||
3 ^1Ag -198.1812713542
|
||
1 ^3Ag -198.2759889051
|
||
2 ^3Ag -198.2142966032
|
||
3 ^3Ag -198.2133422051
|
||
1 ^1B3u -198.9023122679
|
||
2 ^1B3u -198.3668781103
|
||
3 ^1B3u -198.1912641982
|
||
1 ^3B3u -198.9619298351
|
||
2 ^3B3u -198.3897855790
|
||
3 ^3B3u -198.2210544773
|
||
1 ^1B2u -198.9023122679
|
||
2 ^1B2u -198.3668781103
|
||
3 ^1B2u -198.1912641982
|
||
1 ^3B2u -198.9619298351
|
||
2 ^3B2u -198.3897855790
|
||
3 ^3B2u -198.2210544773
|
||
1 ^1B1g -198.5112491355
|
||
2 ^1B1g -198.1852881593
|
||
3 ^1B1g -198.1812713721
|
||
1 ^3B1g -198.5430360254
|
||
2 ^3B1g -198.2142929553
|
||
3 ^3B1g -198.1845145181
|
||
1 ^1B1u -198.5039723041
|
||
2 ^1B1u -198.3349829753
|
||
3 ^1B1u -198.2487537760
|
||
1 ^3B1u -198.6929798488
|
||
2 ^3B1u -198.3980354544
|
||
3 ^3B1u -198.3710749282
|
||
1 ^1B2g -198.6550831651
|
||
2 ^1B2g -198.4623552153
|
||
3 ^1B2g -198.2639937297
|
||
1 ^3B2g -198.6963084358
|
||
2 ^3B2g -198.4821084772
|
||
3 ^3B2g -198.2740233777
|
||
1 ^1B3g -198.6550831651
|
||
2 ^1B3g -198.4623552153
|
||
3 ^1B3g -198.2639937297
|
||
1 ^3B3g -198.6963084358
|
||
2 ^3B3g -198.4821084772
|
||
3 ^3B3g -198.2740233777
|
||
1 ^1Au -198.3682485385
|
||
2 ^1Au -198.3349870528
|
||
3 ^1Au -198.3287509807
|
||
1 ^3Au -198.3710728216
|
||
2 ^3Au -198.3445874276
|
||
3 ^3Au -198.3350875505
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 18854.138 3678.983
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:10:18 2019
|
||
Host name : nazare079.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 5 hours 14 minutes 15 seconds
|
||
Total wall time used in DALTON: 1 hour 1 minute 19 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:10:18 2019
|
||
Host name : nazare079.cluster
|