16416 lines
667 KiB
Plaintext
16416 lines
667 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 09:14:29 2019
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Host name : nazare090.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
|
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
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| ibraries_2018.3.222/linux/bin/intel64/icc
|
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C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
|
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C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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.FREEZE
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2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVDZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 3.100
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 1.55000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
|
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|
-------------------------------
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|
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@ Full point group is: D(oo,h)
|
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@ Represented as: D2h
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|
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
|
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Reflection in the xz-plane
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Reflection in the xy-plane
|
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|
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* Group multiplication table
|
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|
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| E C2z C2y C2x i Oxy Oxz Oyz
|
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
|
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
|
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
|
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
|
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
|
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
|
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|
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* Character table
|
|||
|
|
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|
| E C2z C2y C2x i Oxy Oxz Oyz
|
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-----+----------------------------------------
|
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Ag | 1 1 1 1 1 1 1 1
|
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B3u | 1 -1 -1 1 -1 1 1 -1
|
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B2u | 1 -1 1 -1 -1 1 -1 1
|
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B1g | 1 1 -1 -1 1 1 -1 -1
|
|||
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B1u | 1 1 -1 -1 -1 -1 1 1
|
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B2g | 1 -1 1 -1 1 -1 1 -1
|
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B3g | 1 -1 -1 1 1 -1 -1 1
|
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Au | 1 1 1 1 -1 -1 -1 -1
|
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|
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* Direct product table
|
|||
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|
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| Ag B3u B2u B1g B1u B2g B3g Au
|
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-----+----------------------------------------
|
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
|
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
|
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B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
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B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
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B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
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B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
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B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
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Au | Au B3g B2g B1u B1g B2u B3u Ag
|
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|
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|
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|
Isotopic Masses
|
|||
|
---------------
|
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|
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|
N _1 14.003074
|
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|
N _2 14.003074
|
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|
|
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|
Total mass: 28.006148 amu
|
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|
Natural abundance: 99.261 %
|
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|
|
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|
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
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|
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|
|
|||
|
Atoms and basis sets
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of atom types : 1
|
|||
|
Total number of atoms: 2
|
|||
|
|
|||
|
Basis set used is "cc-pVDZ" from the basis set library.
|
|||
|
|
|||
|
label atoms charge prim cont basis
|
|||
|
----------------------------------------------------------------------
|
|||
|
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 14.0000 54 30
|
|||
|
----------------------------------------------------------------------
|
|||
|
Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
|||
|
|
|||
|
Threshold for neglecting AO integrals: 1.00D-12
|
|||
|
|
|||
|
|
|||
|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.5500000000
|
|||
|
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5500000000
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 N z [ 3 - 6 ]/2
|
|||
|
|
|||
|
Symmetry B3u ( 2)
|
|||
|
|
|||
|
2 N x [ 1 + 4 ]/2
|
|||
|
|
|||
|
Symmetry B2u ( 3)
|
|||
|
|
|||
|
3 N y [ 2 + 5 ]/2
|
|||
|
|
|||
|
Symmetry B1u ( 5)
|
|||
|
|
|||
|
4 N z [ 3 + 6 ]/2
|
|||
|
|
|||
|
Symmetry B2g ( 6)
|
|||
|
|
|||
|
5 N x [ 1 - 4 ]/2
|
|||
|
|
|||
|
Symmetry B3g ( 7)
|
|||
|
|
|||
|
6 N y [ 2 - 5 ]/2
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
N _1 N _2
|
|||
|
------ ------
|
|||
|
N _1: 0.000000
|
|||
|
N _2: 1.640449 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
|
|||
|
between atoms 2 and 1, "N _2" and "N _1".
|
|||
|
|
|||
|
Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: N _2 N _1 1.640449
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 18.841655 0.000000 1.000000 0.000000
|
|||
|
IC 18.841655 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 26822.43 MHz ( 0.894700 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 15.806451612903 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
|||
|
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 N s 1 + 2
|
|||
|
2 N s 3 + 4
|
|||
|
3 N s 5 + 6
|
|||
|
4 N pz 11 - 12
|
|||
|
5 N pz 17 - 18
|
|||
|
6 N dxx 19 + 20
|
|||
|
7 N dyy 25 + 26
|
|||
|
8 N dzz 29 + 30
|
|||
|
|
|||
|
|
|||
|
Symmetry B3u( 2)
|
|||
|
|
|||
|
9 N px 7 + 8
|
|||
|
10 N px 13 + 14
|
|||
|
11 N dxz 23 - 24
|
|||
|
|
|||
|
|
|||
|
Symmetry B2u( 3)
|
|||
|
|
|||
|
12 N py 9 + 10
|
|||
|
13 N py 15 + 16
|
|||
|
14 N dyz 27 - 28
|
|||
|
|
|||
|
|
|||
|
Symmetry B1g( 4)
|
|||
|
|
|||
|
15 N dxy 21 + 22
|
|||
|
|
|||
|
|
|||
|
Symmetry B1u( 5)
|
|||
|
|
|||
|
16 N s 1 - 2
|
|||
|
17 N s 3 - 4
|
|||
|
18 N s 5 - 6
|
|||
|
19 N pz 11 + 12
|
|||
|
20 N pz 17 + 18
|
|||
|
21 N dxx 19 - 20
|
|||
|
22 N dyy 25 - 26
|
|||
|
23 N dzz 29 - 30
|
|||
|
|
|||
|
|
|||
|
Symmetry B2g( 6)
|
|||
|
|
|||
|
24 N px 7 - 8
|
|||
|
25 N px 13 - 14
|
|||
|
26 N dxz 23 + 24
|
|||
|
|
|||
|
|
|||
|
Symmetry B3g( 7)
|
|||
|
|
|||
|
27 N py 9 - 10
|
|||
|
28 N py 15 - 16
|
|||
|
29 N dyz 27 + 28
|
|||
|
|
|||
|
|
|||
|
Symmetry Au ( 8)
|
|||
|
|
|||
|
30 N dxy 21 - 22
|
|||
|
|
|||
|
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
|||
|
|
|||
|
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| Starting in Integral Section (HERMIT) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***************************************************************************************
|
|||
|
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
|||
|
***************************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*************************************************************************
|
|||
|
****************** Output from HERMIT input processing ******************
|
|||
|
*************************************************************************
|
|||
|
|
|||
|
|
|||
|
Default print level: 1
|
|||
|
|
|||
|
* Nuclear model: Point charge
|
|||
|
|
|||
|
Calculation of one- and two-electron Hamiltonian integrals.
|
|||
|
|
|||
|
The following one-electron property integrals are calculated as requested:
|
|||
|
- overlap integrals
|
|||
|
- dipole length integrals
|
|||
|
- Geometrical derivatives of overlap integrals
|
|||
|
- Geometrical derivatives of one-electron Hamiltonian integrals
|
|||
|
|
|||
|
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
|
|||
|
|
|||
|
************************************************************************
|
|||
|
************************** Output from HERINT **************************
|
|||
|
************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Nuclear contribution to dipole moments
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
All dipole components are zero by symmetry
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
|
|||
|
HERMIT - Megabytes written: 0.179
|
|||
|
|
|||
|
Total CPU time used in HERMIT: 0.06 seconds
|
|||
|
Total wall time used in HERMIT: 0.04 seconds
|
|||
|
|
|||
|
|
|||
|
.----------------------------------.
|
|||
|
| End of Integral Section (HERMIT) |
|
|||
|
`----------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.--------------------------------------------.
|
|||
|
| Starting in Wave Function Section (SIRIUS) |
|
|||
|
`--------------------------------------------'
|
|||
|
|
|||
|
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
|||
|
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
|||
|
|
|||
|
*** Output from Huckel module :
|
|||
|
|
|||
|
Using EWMO model: F
|
|||
|
Using EHT model: T
|
|||
|
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 1
|
|||
|
-15.669499 -1.164834 -0.542920
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 2
|
|||
|
-0.574318
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 3
|
|||
|
-0.574318
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 5
|
|||
|
-15.670398 -0.873800 -0.356148
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 6
|
|||
|
-0.443082
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 7
|
|||
|
-0.443082
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 09:14:29 2019
|
|||
|
Host name : nazare090.cluster
|
|||
|
|
|||
|
Title lines from ".mol" input file:
|
|||
|
N2/Scan
|
|||
|
Dalton Run w/o symmetry
|
|||
|
|
|||
|
Print level on unit LUPRI = 2 is 0
|
|||
|
Print level on unit LUW4 = 2 is 5
|
|||
|
|
|||
|
@ (Integral direct) CC calculation.
|
|||
|
|
|||
|
@ This is a combination run starting with
|
|||
|
@ a restricted, closed shell Hartree-Fock calculation
|
|||
|
|
|||
|
|
|||
|
Initial molecular orbitals are obtained according to
|
|||
|
".MOSTART EHT " input option
|
|||
|
|
|||
|
Wave function specification
|
|||
|
============================
|
|||
|
|
|||
|
For the specification of the Coupled Cluster: see later.
|
|||
|
|
|||
|
@ Wave function type --- CC ---
|
|||
|
@ Number of closed shell electrons 14
|
|||
|
@ Number of electrons in active shells 0
|
|||
|
@ Total charge of the molecule 0
|
|||
|
|
|||
|
@ Spin multiplicity and 2 M_S 1 0
|
|||
|
@ Total number of symmetries 8 (point group: D2h)
|
|||
|
@ Reference state symmetry 1 (irrep name : Ag )
|
|||
|
|
|||
|
Orbital specifications
|
|||
|
======================
|
|||
|
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
|||
|
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
|||
|
--- | --- --- --- --- --- --- --- ---
|
|||
|
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
|
|||
|
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
|||
|
|
|||
|
Maximum number of Fock iterations 0
|
|||
|
Maximum number of DIIS iterations 60
|
|||
|
Maximum number of QC-SCF iterations 60
|
|||
|
Threshold for SCF convergence 1.00D-06
|
|||
|
|
|||
|
|
|||
|
Changes of defaults for CC:
|
|||
|
---------------------------
|
|||
|
|
|||
|
|
|||
|
-Iterative triple excitations included
|
|||
|
|
|||
|
-Implicit frozen core calculation
|
|||
|
-Excitation energies calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***********************************************
|
|||
|
***** DIIS acceleration of SCF iterations *****
|
|||
|
***********************************************
|
|||
|
|
|||
|
C1-DIIS algorithm; max error vectors = 8
|
|||
|
|
|||
|
Automatic occupation of symmetries with 14 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
@ 1 -108.475852791 1.34D+00 -1.08D+02 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.013343
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -108.562754034 1.71D-01 -8.69D-02 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.012501
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -108.565545333 5.38D-02 -2.79D-03 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.013013
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -108.565870956 9.64D-03 -3.26D-04 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.012545
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -108.565881017 1.99D-03 -1.01D-05 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.012608
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -108.565881494 2.72D-04 -4.77D-07 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.012589
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -108.565881502 2.44D-05 -8.00D-09 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.012590
|
|||
|
@ MULPOP N _1 0.00; N _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -108.565881502 1.66D-06 -6.58D-11 3 1 1 0 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.012590
|
|||
|
@ MULPOP N _1 -0.00; N _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -108.565881502 1.81D-07 -2.84D-13 3 1 1 0 2 0 0 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -108.565881502143 1.81D-07
|
|||
|
- total time used in SIRFCK : 0.00 seconds
|
|||
|
|
|||
|
|
|||
|
*** SCF orbital energy analysis ***
|
|||
|
|
|||
|
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
|||
|
|
|||
|
Number of electrons : 14
|
|||
|
Orbital occupations : 3 1 1 0 2 0 0 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 Ag -15.80283472 -1.17924479 -0.54541159 0.84312481 1.03091155
|
|||
|
1.92594266 1.96512894 3.66085310
|
|||
|
|
|||
|
2 B3u -0.45374164 0.90856518 1.73982942
|
|||
|
|
|||
|
3 B2u -0.45374164 0.90856518 1.73982942
|
|||
|
|
|||
|
4 B1g 1.92594266
|
|||
|
|
|||
|
5 B1u -15.80227496 -0.91515549 0.20163545 0.85418476 1.27835524
|
|||
|
2.05827133 2.98680447 4.02420726
|
|||
|
|
|||
|
6 B2g -0.02224689 0.99642315 2.39949819
|
|||
|
|
|||
|
7 B3g -0.02224689 0.99642315 2.39949819
|
|||
|
|
|||
|
8 Au 2.05827133
|
|||
|
|
|||
|
E(LUMO) : -0.02224689 au (symmetry 7)
|
|||
|
- E(HOMO) : -0.45374164 au (symmetry 2)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.43149475 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.028 0.007
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -108.565881502143
|
|||
|
@ Nuclear repulsion: 15.806451612903
|
|||
|
@ Electronic energy: -124.372333115047
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000181324
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 09:14:29 2019
|
|||
|
Host name : nazare090.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 9Oct19 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (Ag )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :s 0.7070 0.0032 0.0035 -0.3913 0.1265 0.0000 0.1125
|
|||
|
2 N :s -0.0001 0.6806 0.1995 -1.6880 0.4869 0.0000 0.6132
|
|||
|
3 N :s 0.0016 -0.0761 0.0772 2.2006 -0.4857 -0.0000 -0.4701
|
|||
|
4 N :pz -0.0014 -0.1266 0.6560 -0.2819 -0.9547 -0.0000 -0.4828
|
|||
|
5 N :pz 0.0009 0.0208 -0.0249 0.3715 1.1435 0.0000 0.4409
|
|||
|
6 N :dxx -0.0004 -0.0035 0.0028 -0.1032 -0.0079 -0.3501 0.1689
|
|||
|
7 N :dyy -0.0004 -0.0035 0.0028 -0.1032 -0.0079 0.3501 0.1689
|
|||
|
8 N :dzz -0.0004 0.0121 -0.0220 -0.1445 0.1582 -0.0000 -0.3600
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 N :s 0.1919
|
|||
|
2 N :s 2.0853
|
|||
|
3 N :s -0.2343
|
|||
|
4 N :pz 0.0407
|
|||
|
5 N :pz -0.0638
|
|||
|
6 N :dxx -0.5717
|
|||
|
7 N :dyy -0.5717
|
|||
|
8 N :dzz -0.4584
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B3u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 N :px 0.6040 -1.0628 0.0120
|
|||
|
2 N :px 0.0590 1.1232 0.0760
|
|||
|
3 N :dxz -0.0269 0.0069 0.6672
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 N :py 0.6040 -1.0628 0.0120
|
|||
|
2 N :py 0.0590 1.1232 0.0760
|
|||
|
3 N :dyz -0.0269 0.0069 0.6672
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (B1g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1
|
|||
|
1 N :dxy 0.7002
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 5 (B1u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 N :s 0.7071 0.0113 -0.0031 -0.1264 0.5658 -0.0000 0.2890
|
|||
|
2 N :s -0.0002 0.7597 -0.3382 -0.6077 2.1896 -0.0000 0.8565
|
|||
|
3 N :s 0.0001 -0.0174 -0.3224 0.3692 -4.0357 0.0000 -2.3429
|
|||
|
4 N :pz -0.0010 0.1635 0.6892 -0.9253 -0.3778 0.0000 0.0427
|
|||
|
5 N :pz 0.0015 -0.0253 0.4119 1.4616 1.6197 -0.0000 1.1778
|
|||
|
6 N :dxx -0.0004 -0.0005 -0.0043 -0.0329 0.1038 -0.3571 0.3511
|
|||
|
7 N :dyy -0.0004 -0.0005 -0.0043 -0.0329 0.1038 0.3571 0.3511
|
|||
|
8 N :dzz -0.0003 -0.0050 0.0126 -0.0753 0.1380 -0.0000 -0.4845
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 N :s 0.1258
|
|||
|
2 N :s 1.9024
|
|||
|
3 N :s 0.6486
|
|||
|
4 N :pz 0.1160
|
|||
|
5 N :pz -0.4334
|
|||
|
6 N :dxx -0.5757
|
|||
|
7 N :dyy -0.5757
|
|||
|
8 N :dzz -0.6261
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 6 (B2g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 N :px 0.6639 -1.0430 0.1061
|
|||
|
2 N :px 0.1380 1.4059 -0.2859
|
|||
|
3 N :dxz 0.0092 0.0324 0.7736
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 7 (B3g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 N :py 0.6639 -1.0430 0.1061
|
|||
|
2 N :py 0.1380 1.4059 -0.2859
|
|||
|
3 N :dyz 0.0092 0.0324 0.7736
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 8 (Au )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1
|
|||
|
1 N :dxy 0.7142
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.06 seconds
|
|||
|
Total wall time used in SIRIUS : 0.01 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 09:14:29 2019
|
|||
|
Host name : nazare090.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
I am freezing!
|
|||
|
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.8028
|
|||
|
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.8023
|
|||
|
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 20
|
|||
|
Number of t2 amplitudes : 981
|
|||
|
Total number of amplitudes in ccsd : 1001
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -109.1321319812840613
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -109.1293080144531729
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -109.1655099114751692
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -109.1765363056060494
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -109.1769439749645869
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -109.1770889056730169
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -109.1770744216247948
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -109.1770759595791560
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -109.1770773531609251
|
|||
|
Iter. 9: Coupled cluster CC2 energy : -109.1770770104083965
|
|||
|
Iter. 10: Coupled cluster CC2 energy : -109.1770771083778584
|
|||
|
Iter. 11: Coupled cluster CC2 energy : -109.1770770741015184
|
|||
|
Iter. 12: Coupled cluster CC2 energy : -109.1770770726777329
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -109.177077072678
|
|||
|
Final 2-norm of the CC vector function: 3.96750452D-08
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.5658815021
|
|||
|
|
|||
|
Total MP2 energy: -109.1321319813
|
|||
|
|
|||
|
Total CC2 energy: -109.1770770727
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------+
|
|||
|
! CC2 Excitation Energies !
|
|||
|
+--------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1001
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.962
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.531
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.573
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6228117608 16.9475701138
|
|||
|
2 0.7598733614 20.6772059878
|
|||
|
3 0.7957791327 21.6542517257
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.554265311871291
|
|||
|
@@ 1 2 -108.417203711283619
|
|||
|
@@ 1 3 -108.381297939994994
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9476 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 82.8478 %
|
|||
|
|
|||
|
Double Excitation Contribution : 17.1522 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.1978
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | -0.901482 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 1 1 | 1 1 2 1 | 7 1 | 442 | -0.095057 |
|
|||
|
| 5 5 1 1 | 1 1 2 2 | 7 7 | 448 | -0.123818 |
|
|||
|
| 6 5 2 1 | 1 1 1 1 | 13 1 | 499 | -0.126137 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.199498 |
|
|||
|
| 7 5 3 1 | 1 1 1 1 | 16 1 | 541 | -0.126134 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.199495 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
Printed all single excitations greater than 0.182042
|
|||
|
|
|||
|
Printed all double excitations greater than 0.082830
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.6772 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 29.3262 %
|
|||
|
|
|||
|
Double Excitation Contribution : 70.6738 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6442
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | 0.362786 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.362774 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.366942 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.634166 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.366931 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9668
|
|||
|
|
|||
|
Printed all single excitations greater than 0.108307
|
|||
|
|
|||
|
Printed all double excitations greater than 0.168135
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6543 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 29.2659 %
|
|||
|
|
|||
|
Double Excitation Contribution : 70.7341 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6432
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | 0.379367 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.379365 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.578720 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.578719 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9786
|
|||
|
|
|||
|
Printed all single excitations greater than 0.108196
|
|||
|
|
|||
|
Printed all double excitations greater than 0.168207
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1982
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.573
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5658173854 15.3966742669
|
|||
|
2 0.8031311434 21.8543101139
|
|||
|
3 0.8043460557 21.8873695601
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.611259687273872
|
|||
|
@@ 1 2 -108.373945929281874
|
|||
|
@@ 1 3 -108.372731016950965
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3967 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0544 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.6272 % / 3.3184 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3841
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | -0.966032 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 499 | -0.063948 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.071035 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.090168 |
|
|||
|
| 7 5 3 1 | 1 1 1 1 | 16 1 | (-) 541 | -0.063948 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.071035 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.090168 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9837
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194992
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044477
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8543 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 52.4684 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 46.5626 % / 0.9690 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.0506
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | -0.499036 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.499036 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.674850 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9765
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.144870
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.137886
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8874 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 46.1931 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6538 % / 53.1531 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.9266
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | 0.476873 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.476873 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.718215 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.135931
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.146706
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 844
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.743
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.446
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4692362651 12.7685682942
|
|||
|
2 0.9012017318 24.5229465749
|
|||
|
3 0.9541260011 25.9630892004
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.707840807601983
|
|||
|
@@ 2 2 -108.275875340868438
|
|||
|
@@ 2 3 -108.222951071588056
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7686 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 77.3706 %
|
|||
|
|
|||
|
Double Excitation Contribution : 22.6294 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.8491
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.867371 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.131288 |
|
|||
|
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.135284 |
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.269291 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.222580 |
|
|||
|
| 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.174877 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9698
|
|||
|
|
|||
|
Printed all single excitations greater than 0.175921
|
|||
|
|
|||
|
Printed all double excitations greater than 0.095141
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.5229 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 60.0541 %
|
|||
|
|
|||
|
Double Excitation Contribution : 39.9459 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.2261
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 3 | | -0.694925 |
|
|||
|
| 6 5 | 1 1 | 11 | | 0.337161 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.407557 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.388896 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9560
|
|||
|
|
|||
|
Printed all single excitations greater than 0.154989
|
|||
|
|
|||
|
Printed all double excitations greater than 0.126406
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.9631 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5514 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.4486 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0745
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 5 | | 0.068905 |
|
|||
|
| 1 2 | 2 1 | 6 | | 0.024167 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.399497 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.324810 |
|
|||
|
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.845121 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9923
|
|||
|
|
|||
|
Printed all single excitations greater than 0.014851
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199448
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1675
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4027258805 10.9587286661
|
|||
|
2 0.8678202789 23.6145910331
|
|||
|
3 0.9539990160 25.9596337599
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.774351192160324
|
|||
|
@@ 2 2 -108.309256793822527
|
|||
|
@@ 2 3 -108.223078056694192
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9587 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0287 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.2491 % / 3.7221 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3721
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.968074 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 1 | 1 2 1 1 | 1 2 | (+) 367 | 0.044625 |
|
|||
|
| 6 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.067497 |
|
|||
|
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.064232 |
|
|||
|
| 5 5 2 1 | 1 1 1 1 | 7 1 | (-) 358 | -0.046419 |
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.080602 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.079241 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.100891 |
|
|||
|
| 8 5 3 1 | 1 1 1 1 | 13 1 | (-) 364 | -0.045495 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9874
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194965
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044593
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.6146 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 75.4267 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 6.1860 % / 18.3873 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.7520
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 3 | | 0.809905 |
|
|||
|
| 6 5 | 1 1 | 11 | | -0.278313 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.331497 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.237268 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.230517 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9761
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.173697
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.099143
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.9596 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.9433 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6463 % / 95.4104 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2026
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 5 | | -0.191695 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.254908 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.238504 |
|
|||
|
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.842969 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.347404 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9949
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.039715
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196017
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 844
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.446
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.743
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4692366512 12.7685788004
|
|||
|
2 0.9012016796 24.5229451533
|
|||
|
3 0.9541259887 25.9630888635
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.707840421506177
|
|||
|
@@ 3 2 -108.275875393111605
|
|||
|
@@ 3 3 -108.222951083966862
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7686 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 77.3705 %
|
|||
|
|
|||
|
Double Excitation Contribution : 22.6295 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.8491
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.867370 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.174878 |
|
|||
|
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | 0.135284 |
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.222580 |
|
|||
|
| 5 5 3 1 | 6 1 1 1 | 13 1 | 364 | 0.131286 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.269291 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9698
|
|||
|
|
|||
|
Printed all single excitations greater than 0.175921
|
|||
|
|
|||
|
Printed all double excitations greater than 0.095141
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.5229 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 60.0542 %
|
|||
|
|
|||
|
Double Excitation Contribution : 39.9458 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.2261
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 3 | | 0.694925 |
|
|||
|
| 7 5 | 1 1 | 11 | | -0.337162 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.388896 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.407556 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9560
|
|||
|
|
|||
|
Printed all single excitations greater than 0.154989
|
|||
|
|
|||
|
Printed all double excitations greater than 0.126405
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.9631 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5512 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.4488 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0744
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 6 | | -0.068874 |
|
|||
|
| 1 3 | 2 1 | 7 | | -0.024208 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.324759 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.399492 |
|
|||
|
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.845166 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9923
|
|||
|
|
|||
|
Printed all single excitations greater than 0.014848
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199448
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1675
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.743
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4027257472 10.9587250377
|
|||
|
2 0.8678202860 23.6145912285
|
|||
|
3 0.9539990147 25.9596337245
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.774351325501740
|
|||
|
@@ 3 2 -108.309256786641953
|
|||
|
@@ 3 3 -108.223078057994627
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9587 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0287 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.2491 % / 3.7221 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3721
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.968074 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.045500 |
|
|||
|
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.064231 |
|
|||
|
| 8 5 2 1 | 1 1 1 1 | 7 1 | (-) 358 | -0.046419 |
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.100891 |
|
|||
|
| 5 5 3 1 | 6 1 1 1 | 13 1 | (-) 364 | -0.067494 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.080602 |
|
|||
|
| 7 6 2 1 | 2 1 1 2 | 4 4 | (+) 727 | -0.044626 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.079241 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9874
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194965
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044593
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.6146 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 75.4266 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 6.1860 % / 18.3873 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.7520
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 3 | | 0.809905 |
|
|||
|
| 7 5 | 1 1 | 11 | | -0.278313 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.230517 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.331498 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.237269 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9761
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.173697
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.099143
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.9596 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.9427 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6454 % / 95.4119 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2026
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 6 | | 0.191680 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.239170 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.255532 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.348015 |
|
|||
|
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | -0.842347 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9949
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.039713
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196018
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 748
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.600
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.603
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.669
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7957792925 21.6542560736
|
|||
|
2 0.8024616237 21.8360915554
|
|||
|
3 0.8629891896 23.4831304077
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.381297780210886
|
|||
|
@@ 4 2 -108.374615449008431
|
|||
|
@@ 4 3 -108.314087883062072
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6543 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 17.4886 %
|
|||
|
|
|||
|
Double Excitation Contribution : 82.5114 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4604
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.293252 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.293270 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.416911 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.477849 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.477826 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.416888 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
Printed all single excitations greater than 0.083639
|
|||
|
|
|||
|
Printed all double excitations greater than 0.181672
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8361 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 16.6158 %
|
|||
|
|
|||
|
Double Excitation Contribution : 83.3842 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4464
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.285824 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.285815 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.451352 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.451351 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.451369 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.451368 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
Printed all single excitations greater than 0.081525
|
|||
|
|
|||
|
Printed all double excitations greater than 0.182630
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4831 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0005
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.532232 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.470073 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.465823 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.527985 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1489
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8015747898 21.8119595793
|
|||
|
2 0.8043457157 21.8873603072
|
|||
|
3 0.8629881055 23.4831009070
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.375502282839591
|
|||
|
@@ 4 2 -108.372731356989917
|
|||
|
@@ 4 3 -108.314088967192845
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8120 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 44.2731 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6304 % / 55.0965 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8913
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.466595 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.466619 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.309910 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.416017 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.415999 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.309894 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9867
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.133076
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.149301
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8874 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 46.1934 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6540 % / 53.1526 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.9266
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.476878 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.476872 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.330777 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.387431 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.387437 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.330781 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.135931
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.146706
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4831 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0004 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 99.9996 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0020
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.000626 |
|
|||
|
| 2 3 | 2 1 | 6 | | -0.001251 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.000628 |
|
|||
|
| 3 2 | 2 1 | 4 | | 0.001255 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.562518 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.430688 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.428906 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.560462 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.000396
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 936
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 13
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2876695119 7.8278856136
|
|||
|
2 0.3577112271 9.7338176357
|
|||
|
3 0.5273739353 14.3505747767
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -108.889407560785259
|
|||
|
@@ 5 2 -108.819365845621178
|
|||
|
@@ 5 3 -108.649703137341945
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8279 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2727 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7273 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9721
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 13 | | -0.695091 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.695091 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.037970 |
|
|||
|
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.047682 |
|
|||
|
| 1 2 5 2 | 5 1 1 1 | 23 11 | 253 | 0.033952 |
|
|||
|
| 5 3 1 3 | 6 2 2 1 | 12 14 | 311 | -0.033952 |
|
|||
|
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.047682 |
|
|||
|
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.037970 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.049295 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.049295 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9904
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197254
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033029
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.7338 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1045 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8955 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9669
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.672827 |
|
|||
|
| 6 2 | 1 1 | 13 | | -0.498765 |
|
|||
|
| 7 3 | 1 1 | 16 | | -0.498765 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.070362 |
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.070121 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.070121 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9824
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196066
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039474
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3506 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.0746 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.9254 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6660
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 1 | 1 | | 0.235746 |
|
|||
|
| 5 1 | 1 2 | 7 | | 0.823647 |
|
|||
|
| 6 2 | 1 1 | 13 | | 0.293929 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.293929 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.123180 |
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.116411 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.116411 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9742
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192950
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052632
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1849
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 13
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 16
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1566657214 4.2630911388
|
|||
|
2 0.2092001920 5.6926268021
|
|||
|
3 0.3532802214 9.6132438378
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -109.020411351229839
|
|||
|
@@ 5 2 -108.967876880646884
|
|||
|
@@ 5 3 -108.823796851297558
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2631 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4025 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2146 % / 0.3829 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.8987
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 13 | | 0.695268 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.695268 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.017974 |
|
|||
|
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.016022 |
|
|||
|
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.017778 |
|
|||
|
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.016022 |
|
|||
|
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.017974 |
|
|||
|
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.017778 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199402
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015459
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6926 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3748 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1607 % / 0.4644 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.6078
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 13 | | -0.700953 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.700953 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.018543 |
|
|||
|
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.019993 |
|
|||
|
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.016092 |
|
|||
|
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.019993 |
|
|||
|
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.018543 |
|
|||
|
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.016092 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9923
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199374
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015814
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.6132 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6192 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4623 % / 0.9185 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4511
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.978583 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.044567 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.044567 |
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.036863 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.036863 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9820
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198614
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023502
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 836
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2485032080 6.7621162704
|
|||
|
2 0.4387887588 11.9400495025
|
|||
|
3 0.6903142380 18.7844059556
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -108.928573864673297
|
|||
|
@@ 6 2 -108.738288313886656
|
|||
|
@@ 6 3 -108.486762834686161
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7621 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0450 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9550 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9740
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 2 | 4 | | 0.961871 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.093783 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.129662 |
|
|||
|
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.049898 |
|
|||
|
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.052884 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.108049 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193954
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048806
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9400 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4424 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5576 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1725
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 7 | | 0.979539 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.036525 |
|
|||
|
| 7 2 3 1 | 2 2 1 2 | 17 4 | 86 | 0.033989 |
|
|||
|
| 5 1 1 2 | 3 4 1 1 | 3 8 | 164 | 0.043833 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.039841 |
|
|||
|
| 1 1 5 2 | 1 5 1 1 | 19 9 | 203 | 0.037566 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197426
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031985
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7844 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 80.3654 %
|
|||
|
|
|||
|
Double Excitation Contribution : 19.6346 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.0231
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 1 | 1 | | 0.857211 |
|
|||
|
| 6 1 | 1 2 | 4 | | -0.206884 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.115057 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.306382 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.213035 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.096258 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9692
|
|||
|
|
|||
|
Printed all single excitations greater than 0.179294
|
|||
|
|
|||
|
Printed all double excitations greater than 0.088622
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1657
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 7
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2103869197 5.7249193055
|
|||
|
2 0.3904447240 10.6245413976
|
|||
|
3 0.6704247766 18.2431861812
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -108.966690152948559
|
|||
|
@@ 6 2 -108.786632348673464
|
|||
|
@@ 6 3 -108.506652296029742
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.7249 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3780 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5132 % / 1.1088 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7880
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 2 | 4 | | 0.980714 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.034997 |
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.033629 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.041259 |
|
|||
|
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.030095 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.052779 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.041484 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198371
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025471
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6245 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2692 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1696 % / 0.5612 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.6549
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 7 | | 0.983634 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.017860 |
|
|||
|
| 1 1 5 2 | 1 5 1 1 | 19 9 | (-) 203 | 0.018532 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199268
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017097
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2432 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1494 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7038 % / 3.1468 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9970
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 1 | 1 | | 0.948962 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.065060 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.059851 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.111226 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.059215 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.048622 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9626
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196112
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039246
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 836
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2485032080 6.7621162704
|
|||
|
2 0.4387887588 11.9400495025
|
|||
|
3 0.6903142380 18.7844059556
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -108.928573864673297
|
|||
|
@@ 7 2 -108.738288313886656
|
|||
|
@@ 7 3 -108.486762834686161
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7621 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0450 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9550 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9740
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 2 | 4 | | 0.961871 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.093783 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.108049 |
|
|||
|
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.052884 |
|
|||
|
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.049898 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.129662 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193954
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048806
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9400 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4424 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5576 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1725
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 8 | | 0.979539 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.036525 |
|
|||
|
| 7 3 3 1 | 3 2 1 2 | 18 4 | 87 | 0.033989 |
|
|||
|
| 5 1 1 3 | 4 3 1 1 | 4 8 | 165 | 0.037566 |
|
|||
|
| 1 1 5 3 | 2 4 1 1 | 20 9 | 204 | 0.043833 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.039841 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197426
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031985
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7844 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 80.3654 %
|
|||
|
|
|||
|
Double Excitation Contribution : 19.6346 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.0231
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 1 | 1 | | 0.857211 |
|
|||
|
| 7 1 | 1 2 | 4 | | -0.206884 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.115057 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.213035 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.306382 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.096258 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9692
|
|||
|
|
|||
|
Printed all single excitations greater than 0.179294
|
|||
|
|
|||
|
Printed all double excitations greater than 0.088622
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1657
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 4
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 8
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 1
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2103869197 5.7249193055
|
|||
|
2 0.3904447240 10.6245413976
|
|||
|
3 0.6704247766 18.2431861812
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -108.966690152948559
|
|||
|
@@ 7 2 -108.786632348673464
|
|||
|
@@ 7 3 -108.506652296029742
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.7249 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3780 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5132 % / 1.1088 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7880
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 2 | 4 | | 0.980714 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.034997 |
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.033629 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.041484 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.052779 |
|
|||
|
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.030095 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.041259 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198371
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025471
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6245 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2692 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1696 % / 0.5612 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.6549
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 8 | | 0.983634 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 4 3 1 1 | 4 8 | (-) 165 | 0.018532 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.017860 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199268
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017097
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2432 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1494 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7038 % / 3.1468 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9970
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 1 | 1 | | 0.948962 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.065060 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.059215 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.111226 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.059851 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.048622 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9626
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196112
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039246
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 740
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.220
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2558412445 6.9617944019
|
|||
|
2 0.2876694775 7.8278846778
|
|||
|
3 1.1142668093 30.3207422593
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -108.921235828138123
|
|||
|
@@ 8 2 -108.889407595174347
|
|||
|
@@ 8 3 -108.062810263415031
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.9618 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8782 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.1218 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7919
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.696752 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.696752 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.040755 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.038952 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.038952 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.040755 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9886
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197867
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029133
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8279 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2726 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7274 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9721
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.695091 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.695090 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.037958 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.043679 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.043679 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.037958 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.049296 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.049296 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9889
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197254
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033029
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.3207 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.8489 %
|
|||
|
|
|||
|
Double Excitation Contribution : 13.1511 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5698
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 2 1 | 7 | | 0.655738 |
|
|||
|
| 7 2 | 2 1 | 4 | | 0.655717 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.072686 |
|
|||
|
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.072689 |
|
|||
|
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.127504 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.148067 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.148062 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.127509 |
|
|||
|
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.075523 |
|
|||
|
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.075524 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9789
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186386
|
|||
|
|
|||
|
Printed all double excitations greater than 0.072529
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1471
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 3
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.220
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2091914330 5.6923884561
|
|||
|
2 0.2499925606 6.8026436169
|
|||
|
3 1.1095431465 30.1922048567
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -108.967885639704846
|
|||
|
@@ 8 2 -108.927084512049319
|
|||
|
@@ 8 3 -108.067533926186840
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6924 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3745 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1608 % / 0.4647 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.6040
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.700952 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.700952 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.017867 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.020685 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.016101 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.020685 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.017867 |
|
|||
|
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.016101 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9923
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199373
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015818
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8026 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1562 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1907 % / 0.6530 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8405
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.701198 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.701198 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.023342 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.023342 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.024330 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.024330 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9928
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199154
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018371
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.1922 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4098 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7306 % / 2.8595 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1821
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 2 1 | 7 | | 0.689825 |
|
|||
|
| 7 2 | 2 1 | 4 | | 0.689825 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | -0.058625 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.069284 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.069284 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | -0.058625 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196377
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037895
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 20
|
|||
|
Number of t2 amplitudes : 981
|
|||
|
Total number of amplitudes in ccsd : 1001
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -109.1770770726777329
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -108.8623416540341111
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -108.9927508197121000
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -109.0001937585582397
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -109.0121836161721092
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -109.0167542795726661
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -109.0181180192608110
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -109.0185564564446992
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -109.0186628294754314
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -109.0186498820375363
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -109.0186539072084599
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -109.0186450233213407
|
|||
|
Iter. 12: Coupled cluster CCSD energy : -109.0186466804193515
|
|||
|
Iter. 13: Coupled cluster CCSD energy : -109.0186442501673980
|
|||
|
Iter. 14: Coupled cluster CCSD energy : -109.0186432904190070
|
|||
|
Iter. 15: Coupled cluster CCSD energy : -109.0186426715037840
|
|||
|
Iter. 16: Coupled cluster CCSD energy : -109.0186426852712316
|
|||
|
Iter. 17: Coupled cluster CCSD energy : -109.0186426808776474
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -109.018642680878
|
|||
|
Final 2-norm of the CC vector function: 5.62978696D-08
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.5658815021
|
|||
|
|
|||
|
Total RSTAR energy: -109.1770770727
|
|||
|
|
|||
|
Total CCSD energy: -109.0186426809
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
Gamma-intermediate calculated
|
|||
|
BF-intermediate calculated
|
|||
|
C-intermediate calculated
|
|||
|
D-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating triplet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Triplet D and CD intermediate calculated
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+---------------------------+
|
|||
|
! CCSD Excitation Energies !
|
|||
|
+---------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1001
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2402417357 6.5373101733
|
|||
|
2 0.3086807602 8.3996307642
|
|||
|
3 0.3816395745 10.3849410913
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.778400945179683
|
|||
|
@@ 1 2 -108.709961920671262
|
|||
|
@@ 1 3 -108.637003106382764
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5373 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5518 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.4482 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0745
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | 0.047981 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.047981 |
|
|||
|
| 5 5 | 1 1 | 15 | | -0.024147 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.404066 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.204560 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.404066 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.744526 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9633
|
|||
|
|
|||
|
Printed all single excitations greater than 0.014857
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199447
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.3996 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.285697 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.571378 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285687 |
|
|||
|
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.285692 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.571377 |
|
|||
|
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.285689 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9897
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3849 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.4903 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.5097 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1598
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | 0.109223 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.109223 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.230305 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.230305 |
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.623522 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.623522 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9526
|
|||
|
|
|||
|
Printed all single excitations greater than 0.031561
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197494
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1982
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2394761375 6.5164771866
|
|||
|
2 0.4273473801 11.6287137500
|
|||
|
3 0.4360205269 11.8647220802
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.779166543378153
|
|||
|
@@ 1 2 -108.591295300815702
|
|||
|
@@ 1 3 -108.582622154004412
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5165 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0822 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0438 % / 99.8740 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0287
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | -0.019841 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.019841 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.983625 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005733
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199918
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6287 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.2911 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 14.2113 % / 83.4975 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1531
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | 0.104890 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.104890 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.255107 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.214193 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.255107 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.214193 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.854670 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9871
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.030273
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197696
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8647 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 10.1725 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 48.5189 % / 41.3085 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3365
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | 0.310699 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.214996 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.284635 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | -0.214996 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.284635 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.621561 |
|
|||
|
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.344166 |
|
|||
|
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.344166 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9870
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.063789
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.189555
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 844
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
3 5.58506962D-01 3.08121486D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.37205779
|
|||
|
2 0.44951754
|
|||
|
3 0.55850696
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
3 0.03081215
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3429060486 9.3309482351
|
|||
|
2 0.3932470043 10.7007953224
|
|||
|
3 0.4422526235 12.0343060562
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.675736632325112
|
|||
|
@@ 2 2 -108.625395676613920
|
|||
|
@@ 2 3 -108.576390057366368
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3309 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 16.1109 %
|
|||
|
|
|||
|
Double Excitation Contribution : 83.8891 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4382
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.392190 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.691677 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.194733 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.531301 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
Printed all single excitations greater than 0.080277
|
|||
|
|
|||
|
Printed all double excitations greater than 0.183182
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7008 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0102 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9898 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0101
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 1 | 7 | | -0.007142 |
|
|||
|
| 4 3 | 1 1 | 10 | | -0.007142 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.484262 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.484257 |
|
|||
|
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.484256 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.484257 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9686
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002020
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199990
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0343 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 5.9624 %
|
|||
|
|
|||
|
Double Excitation Contribution : 94.0376 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2518
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.239798 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.331065 |
|
|||
|
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.813579 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.314801 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9634
|
|||
|
|
|||
|
Printed all single excitations greater than 0.048836
|
|||
|
|
|||
|
Printed all double excitations greater than 0.193946
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1675
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
1 3.81424398D-01 6.58070028D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
2 3.81424398D-01-6.58070028D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.38142440
|
|||
|
2 0.38142440
|
|||
|
3 0.42180475
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.00658070
|
|||
|
2 -0.00658070
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3082255146 8.3872429017
|
|||
|
2 0.3539495875 9.6314582155
|
|||
|
3 0.3710258335 10.0961265078
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.710417166257002
|
|||
|
@@ 2 2 -108.664693093413291
|
|||
|
@@ 2 3 -108.647616847353561
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.3872 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.0435 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 6.0778 % / 92.8786 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1027
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 3 | | -0.094699 |
|
|||
|
| 6 5 | 1 1 | 11 | | -0.021625 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.640429 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.239072 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.666921 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9600
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.020431
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198954
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.6315 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 59.5894 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 12.7522 % / 27.6584 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.2143
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.766043 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.181666 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.351679 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.401395 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.249363 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.154388
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.127139
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0961 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1137 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0958 % / 99.7905 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0337
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 1 | 7 | | -0.023840 |
|
|||
|
| 4 3 | 1 1 | 10 | | -0.023841 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.491312 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.491308 |
|
|||
|
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.491313 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.491313 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.006743
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199886
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 844
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
3 5.58504951D-01 3.08132262D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.37205610
|
|||
|
2 0.44951980
|
|||
|
3 0.55850495
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
3 0.03081323
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3429061085 9.3309498663
|
|||
|
2 0.3932469425 10.7007936410
|
|||
|
3 0.4422526043 12.0343055331
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.675736572379975
|
|||
|
@@ 3 2 -108.625395738407036
|
|||
|
@@ 3 3 -108.576390076589263
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3309 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 16.1109 %
|
|||
|
|
|||
|
Double Excitation Contribution : 83.8891 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4382
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.392190 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.194733 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.691677 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.531301 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
Printed all single excitations greater than 0.080277
|
|||
|
|
|||
|
Printed all double excitations greater than 0.183182
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7008 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0102 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9898 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0101
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 1 | 8 | | 0.007144 |
|
|||
|
| 4 2 | 1 1 | 5 | | -0.007141 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.484260 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.484263 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.484259 |
|
|||
|
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.484253 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9686
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002020
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199990
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0343 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 5.9627 %
|
|||
|
|
|||
|
Double Excitation Contribution : 94.0373 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2518
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | -0.239803 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.331062 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.314800 |
|
|||
|
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.813577 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9634
|
|||
|
|
|||
|
Printed all single excitations greater than 0.048837
|
|||
|
|
|||
|
Printed all double excitations greater than 0.193946
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1675
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
1 3.81423188D-01 6.57949288D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
2 3.81423188D-01-6.57949288D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.38142319
|
|||
|
2 0.38142319
|
|||
|
3 0.42180450
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.00657949
|
|||
|
2 -0.00657949
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3082255175 8.3872429795
|
|||
|
2 0.3539493197 9.6314509303
|
|||
|
3 0.4032739606 10.9736426825
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.710417163395377
|
|||
|
@@ 3 2 -108.664693361137822
|
|||
|
@@ 3 3 -108.615368720323090
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.3872 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.0436 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 6.0778 % / 92.8786 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1027
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 3 | | -0.094699 |
|
|||
|
| 7 5 | 1 1 | 11 | | -0.021627 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.640405 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.239072 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.666945 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9600
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.020431
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198954
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.6315 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 59.5903 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 12.7518 % / 27.6579 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.2144
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.766048 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.401413 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.181643 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.351674 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.249337 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.154389
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.127137
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9736 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 76.4474 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 9.6488 % / 13.9038 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.8016
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.868105 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.208926 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.101787 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.302569 |
|
|||
|
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.222363 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9740
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.174868
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.097062
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 748
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
1 3.84796956D-01 1.03293015D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
2 3.84796956D-01-1.03293015D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.38479696
|
|||
|
2 0.38479696
|
|||
|
3 0.42120661
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 1.032930D-04
|
|||
|
2 -1.032930D-04
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3086809258 8.3996352699
|
|||
|
2 0.3816413139 10.3849884216
|
|||
|
3 0.3848062360 10.4711103329
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.709961755090944
|
|||
|
@@ 4 2 -108.637001367026585
|
|||
|
@@ 4 3 -108.633836444926175
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.3996 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.495981 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.496000 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495982 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.496000 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9920
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3850 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.3593 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.6407 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1174
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.080695 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.080695 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.218787 |
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.453640 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.467720 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.467720 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.453639 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9539
|
|||
|
|
|||
|
Printed all single excitations greater than 0.023318
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198636
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.4711 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0157 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9843 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0125
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.008546 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.008546 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.495649 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.495228 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495228 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495649 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9910
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002502
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199984
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1489
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2394761542 6.5164776413
|
|||
|
2 0.3003268358 8.1723089185
|
|||
|
3 0.4056785619 11.0390752123
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.779166526669727
|
|||
|
@@ 4 2 -108.718315845040024
|
|||
|
@@ 4 3 -108.612964119026245
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5165 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0822 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0438 % / 99.8740 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0287
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.019839 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.019839 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.491681 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.491945 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.491945 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.491681 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005733
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199918
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.1723 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2718 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1019 % / 99.6263 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0522
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.036621 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.036621 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.489469 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.493007 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.493006 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.489468 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010426
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199728
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0391 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.9752 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 10.1601 % / 86.8648 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1751
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.118981 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.118981 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.297970 |
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.411894 |
|
|||
|
| 6 5 3 1 | 3 6 1 1 | 8 6 | (+) 587 | -0.213279 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.414977 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.414976 |
|
|||
|
| 7 6 2 2 | 3 2 1 1 | 5 14 | (+) 656 | 0.213279 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.411897 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9444
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.034497
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197002
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 936
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2027507882 5.5171295959
|
|||
|
2 0.3007303319 8.1832886055
|
|||
|
3 0.6207099482 16.8903768839
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -108.815891892701160
|
|||
|
@@ 5 2 -108.717912348954670
|
|||
|
@@ 5 3 -108.397932732659925
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5171 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4745 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5255 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5931
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 13 | | -0.687780 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.687780 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.089483 |
|
|||
|
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.089483 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.066019 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.066019 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9853
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195422
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042547
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.1833 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4908 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5092 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6018
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.717309 |
|
|||
|
| 6 2 | 1 1 | 13 | | -0.462616 |
|
|||
|
| 7 3 | 1 1 | 16 | | -0.462616 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.077808 |
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.048200 |
|
|||
|
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.052008 |
|
|||
|
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.052008 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.048200 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.049048 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.049048 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9816
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195439
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042470
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8904 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.9720 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.0280 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7044
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 1 | 1 | | 0.366598 |
|
|||
|
| 5 1 | 1 2 | 7 | | 0.618060 |
|
|||
|
| 6 2 | 1 1 | 13 | | 0.393022 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.393022 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.144305 |
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.117623 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.117623 |
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.143175 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.143175 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9565
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187587
|
|||
|
|
|||
|
Printed all double excitations greater than 0.069363
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1849
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.0274417949 0.7467292239
|
|||
|
2 0.1142022342 3.1076008718
|
|||
|
3 0.2901561387 7.8955501707
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -108.991200885995610
|
|||
|
@@ 5 2 -108.904440446701415
|
|||
|
@@ 5 3 -108.728486542189316
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 0.7467 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5223 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1324 % / 0.3452 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.4340
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 13 | | 0.694968 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.694968 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.005452 |
|
|||
|
| 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.004914 |
|
|||
|
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003031 |
|
|||
|
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003031 |
|
|||
|
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.005452 |
|
|||
|
| 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.004914 |
|
|||
|
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.006736 |
|
|||
|
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.006736 |
|
|||
|
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.009796 |
|
|||
|
| 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | -0.004372 |
|
|||
|
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.009796 |
|
|||
|
| 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.004372 |
|
|||
|
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.004583 |
|
|||
|
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.002812 |
|
|||
|
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003879 |
|
|||
|
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005768 |
|
|||
|
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.004846 |
|
|||
|
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.003837 |
|
|||
|
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.005977 |
|
|||
|
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.005014 |
|
|||
|
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.003976 |
|
|||
|
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003924 |
|
|||
|
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003278 |
|
|||
|
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.003837 |
|
|||
|
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.009509 |
|
|||
|
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.005014 |
|
|||
|
| 6 3 2 3 | 1 1 1 1 | 13 13 | (+) 289 | 0.003630 |
|
|||
|
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.004169 |
|
|||
|
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.005977 |
|
|||
|
| 1 3 5 3 | 1 1 1 1 | 19 13 | (-) 295 | 0.005736 |
|
|||
|
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.004583 |
|
|||
|
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.002812 |
|
|||
|
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003879 |
|
|||
|
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005768 |
|
|||
|
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.004846 |
|
|||
|
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.010721 |
|
|||
|
| 5 5 1 5 | 4 2 1 1 | 4 16 | (+) 349 | 0.003630 |
|
|||
|
| 5 5 1 5 | 1 2 2 1 | 7 16 | (+) 352 | -0.003651 |
|
|||
|
| 5 5 1 5 | 4 2 2 1 | 10 16 | (-) 355 | 0.005736 |
|
|||
|
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.005986 |
|
|||
|
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.005986 |
|
|||
|
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.003976 |
|
|||
|
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003924 |
|
|||
|
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003278 |
|
|||
|
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.007703 |
|
|||
|
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003183 |
|
|||
|
| 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.002917 |
|
|||
|
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.004379 |
|
|||
|
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.004379 |
|
|||
|
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011313 |
|
|||
|
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.006770 |
|
|||
|
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011313 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.003881 |
|
|||
|
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003076 |
|
|||
|
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003297 |
|
|||
|
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.005681 |
|
|||
|
| 6 1 1 2 | 1 2 2 1 | 4 6 | (+) 539 | 0.003525 |
|
|||
|
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.008722 |
|
|||
|
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.006459 |
|
|||
|
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002840 |
|
|||
|
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.004895 |
|
|||
|
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003439 |
|
|||
|
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.012156 |
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.012779 |
|
|||
|
| 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | 0.004583 |
|
|||
|
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.012156 |
|
|||
|
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002840 |
|
|||
|
| 5 6 2 5 | 3 2 1 1 | 9 12 | (+) 634 | 0.003143 |
|
|||
|
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007878 |
|
|||
|
| 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.004396 |
|
|||
|
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.007703 |
|
|||
|
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011313 |
|
|||
|
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003183 |
|
|||
|
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.004379 |
|
|||
|
| 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | 0.002917 |
|
|||
|
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011313 |
|
|||
|
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.006770 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.003881 |
|
|||
|
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003076 |
|
|||
|
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.004379 |
|
|||
|
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003297 |
|
|||
|
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.005681 |
|
|||
|
| 7 1 1 3 | 2 2 1 1 | 2 7 | (+) 747 | 0.003525 |
|
|||
|
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.008722 |
|
|||
|
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.004895 |
|
|||
|
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.006459 |
|
|||
|
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.012156 |
|
|||
|
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.002840 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.012779 |
|
|||
|
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.003439 |
|
|||
|
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.012156 |
|
|||
|
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.002840 |
|
|||
|
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007878 |
|
|||
|
| 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | 0.004583 |
|
|||
|
| 5 7 3 5 | 3 2 1 1 | 10 12 | (+) 830 | 0.003143 |
|
|||
|
| 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.004396 |
|
|||
|
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.009509 |
|
|||
|
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.004169 |
|
|||
|
| 6 2 3 3 | 3 2 1 1 | 8 6 | (+) 903 | 0.003651 |
|
|||
|
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.010721 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9849
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199522
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002765
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.1076 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4226 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0705 % / 0.5069 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.1217
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 13 | | -0.701058 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.701058 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.023400 |
|
|||
|
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.023400 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9920
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199422
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015198
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8956 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0506 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1362 % / 0.8131 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2142
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.976830 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.033119 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.033119 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9780
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199048
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019487
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 836
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1944836558 5.2921694793
|
|||
|
2 0.3515129144 9.5651529684
|
|||
|
3 0.5787722074 15.7491929055
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -108.824159025123350
|
|||
|
@@ 6 2 -108.667129766482631
|
|||
|
@@ 6 3 -108.439870473479999
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.2922 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5239 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4761 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1547
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 2 | 4 | | 0.966783 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.074161 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.126513 |
|
|||
|
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.048167 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.069018 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.055796 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9830
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194447
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046802
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.5652 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1542 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8458 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0002
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 7 | | 0.971637 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.046605 |
|
|||
|
| 5 1 1 2 | 3 4 1 1 | 3 8 | 164 | 0.040488 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.060300 |
|
|||
|
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.055212 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9770
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196116
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039221
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7492 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 50.9499 %
|
|||
|
|
|||
|
Double Excitation Contribution : 49.0501 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.0192
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 1 | 1 | | 0.690341 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.524073 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.189526 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.350502 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9539
|
|||
|
|
|||
|
Printed all single excitations greater than 0.142758
|
|||
|
|
|||
|
Printed all double excitations greater than 0.140071
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1657
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1466985847 3.9918715507
|
|||
|
2 0.2988546506 8.1322487197
|
|||
|
3 0.5957253056 16.2105101745
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -108.871944096202228
|
|||
|
@@ 6 2 -108.719788030302297
|
|||
|
@@ 6 3 -108.422917375270558
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9919 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9324 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1321 % / 0.9355 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6263
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 2 | 4 | | 0.985045 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.020675 |
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022170 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.029024 |
|
|||
|
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.028934 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.040990 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198930
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020665
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.1322 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1471 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0869 % / 0.7660 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7820
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 7 | | 0.982610 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.022667 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.024076 |
|
|||
|
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.020893 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199145
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018470
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.2105 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 80.7539 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5683 % / 18.6778 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.0484
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 1 | 1 | | 0.883554 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.172303 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.123855 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.330033 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9668
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.179726
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.087741
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 836
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1944836558 5.2921694793
|
|||
|
2 0.3515129144 9.5651529684
|
|||
|
3 0.5787722074 15.7491929055
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -108.824159025123350
|
|||
|
@@ 7 2 -108.667129766482631
|
|||
|
@@ 7 3 -108.439870473480013
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.2922 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5239 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4761 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1547
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 2 | 4 | | 0.966783 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.074161 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.069018 |
|
|||
|
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.048167 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.126513 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.055796 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9830
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194447
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046802
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.5652 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1542 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8458 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0002
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 8 | | 0.971637 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.046605 |
|
|||
|
| 1 1 5 3 | 2 4 1 1 | 20 9 | 204 | 0.040488 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.060300 |
|
|||
|
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.055212 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9770
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196116
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039221
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7492 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 50.9499 %
|
|||
|
|
|||
|
Double Excitation Contribution : 49.0501 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.0192
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 1 | 1 | | 0.690341 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.189526 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.524073 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.350502 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9539
|
|||
|
|
|||
|
Printed all single excitations greater than 0.142758
|
|||
|
|
|||
|
Printed all double excitations greater than 0.140071
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1657
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1466985847 3.9918715507
|
|||
|
2 0.2988546506 8.1322487197
|
|||
|
3 0.5957253056 16.2105101745
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -108.871944096202228
|
|||
|
@@ 7 2 -108.719788030302297
|
|||
|
@@ 7 3 -108.422917375270572
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9919 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9324 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1321 % / 0.9355 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6263
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 2 | 4 | | 0.985045 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.020675 |
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022170 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.040990 |
|
|||
|
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.028934 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.029024 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198930
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020665
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.1322 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1471 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0869 % / 0.7660 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7820
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 8 | | 0.982610 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.022667 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.024076 |
|
|||
|
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.020893 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199145
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018470
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.2105 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 80.7539 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5683 % / 18.6778 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.0484
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 1 | 1 | | 0.883554 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.123855 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.172303 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.330033 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9668
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.179726
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.087741
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 740
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1798171514 4.8930735931
|
|||
|
2 0.2027508784 5.5171320502
|
|||
|
3 0.9003704388 24.5003259427
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -108.838825529520278
|
|||
|
@@ 8 2 -108.815891802510023
|
|||
|
@@ 8 3 -108.118272242033527
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8931 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0815 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9185 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7676
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.693402 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.693402 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.043584 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.040050 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.040050 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.043584 |
|
|||
|
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.035360 |
|
|||
|
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.035360 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197060
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034167
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5171 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4743 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5257 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5930
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.687780 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.687780 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.046044 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.050292 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.050292 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.046044 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.066015 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.066015 |
|
|||
|
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.045680 |
|
|||
|
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.045680 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195422
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042547
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.5003 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5301 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.4699 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0730
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.015218 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.015217 |
|
|||
|
| 8 1 | 1 2 | 2 | | 0.067205 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.648793 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.648844 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9203
|
|||
|
|
|||
|
Printed all single excitations greater than 0.014561
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199469
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1471
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1142015952 3.1075834841
|
|||
|
2 0.1548078162 4.2125349659
|
|||
|
3 0.7168455921 19.5063608254
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -108.904441085689001
|
|||
|
@@ 8 2 -108.863834864656326
|
|||
|
@@ 8 3 -108.301797088793563
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.1076 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4225 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0705 % / 0.5069 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.1215
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.701058 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.701058 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.016941 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.016941 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9917
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199422
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015198
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2125 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0133 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0842 % / 0.9026 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0171
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.700358 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.700358 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.021566 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.021566 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.032333 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.032333 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9920
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199011
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019867
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.5064 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.5109 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5488 % / 97.9403 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1239
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 1 | 9 | | 0.037466 |
|
|||
|
| 8 1 | 1 2 | 2 | | -0.114852 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.684884 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.684884 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9761
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.024583
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198483
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 20
|
|||
|
Number of t2 amplitudes : 981
|
|||
|
Total number of amplitudes in ccsd : 1001
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -109.0186426808776474
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -109.0810132941772537
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -109.0593207488027758
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -109.0613305857125397
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -109.0630696006409153
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -109.0638678078247210
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -109.0645751175667186
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -109.0648381322646969
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -109.0648729276123703
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -109.0648734434358147
|
|||
|
Iter. 10: Coupled cluster CC3 energy : -109.0648728410490236
|
|||
|
Iter. 11: Coupled cluster CC3 energy : -109.0648736048683247
|
|||
|
Iter. 12: Coupled cluster CC3 energy : -109.0648734153143806
|
|||
|
Iter. 13: Coupled cluster CC3 energy : -109.0648736010303139
|
|||
|
Iter. 14: Coupled cluster CC3 energy : -109.0648736655966502
|
|||
|
Iter. 15: Coupled cluster CC3 energy : -109.0648737059200215
|
|||
|
Iter. 16: Coupled cluster CC3 energy : -109.0648737478858266
|
|||
|
Iter. 17: Coupled cluster CC3 energy : -109.0648737510310440
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -109.064873751031
|
|||
|
Final 2-norm of the CC vector function: 1.14575647D-08
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.5658815021
|
|||
|
|
|||
|
Total RSTAR energy: -109.0186426809
|
|||
|
|
|||
|
Total CC3 energy: -109.0648737510
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
Gamma-intermediate calculated
|
|||
|
BF-intermediate calculated
|
|||
|
C-intermediate calculated
|
|||
|
D-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating triplet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Triplet D and CD intermediate calculated
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------+
|
|||
|
! CC3 Excitation Energies !
|
|||
|
+--------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1001
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.381640
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1905348539 5.1847171161
|
|||
|
2 0.2697785995 7.3410491235
|
|||
|
3 0.3252918501 8.8516415128
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.874338897087100
|
|||
|
@@ 1 2 -108.795095151500405
|
|||
|
@@ 1 3 -108.739581900953638
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1847 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4070 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5930 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0639
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | 0.042881 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.042881 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.407334 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.218385 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.407334 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.729638 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9569
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012760
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199593
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3410 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.285514 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.571022 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285514 |
|
|||
|
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.285512 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.571021 |
|
|||
|
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.285512 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8516 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5394 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.4606 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0736
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | 0.050170 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.050170 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.445157 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.445158 |
|
|||
|
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.461346 |
|
|||
|
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.461344 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9094
|
|||
|
|
|||
|
Printed all single excitations greater than 0.014689
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199460
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.325292
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.192130 5.228136
|
|||
|
2 0.271191 7.379493
|
|||
|
3 0.327327 8.907034
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.327327
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.192074 5.226603
|
|||
|
2 0.271141 7.378124
|
|||
|
3 0.327257 8.905122
|
|||
|
|
|||
|
Converged root to diff. 0.000070 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -108.737616516139255
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.2266 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4124 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5876 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0644
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | 0.043142 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.043142 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.407420 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.218360 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.407420 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.729653 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9570
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012844
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199587
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3781 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.285522 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.571029 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285521 |
|
|||
|
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.285517 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.571022 |
|
|||
|
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.285517 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9051 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5617 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.4383 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0752
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | 0.051240 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.051240 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.448218 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.448218 |
|
|||
|
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.458882 |
|
|||
|
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.458882 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9101
|
|||
|
|
|||
|
Printed all single excitations greater than 0.014990
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199437
|
|||
|
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= 0.271141
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.193598 5.268066
|
|||
|
2 0.272497 7.415026
|
|||
|
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= 0.272497
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.193562 5.267083
|
|||
|
2 0.272465 7.414147
|
|||
|
|
|||
|
Converged root to diff. 0.000032 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -108.792408850117113
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.2671 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4174 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5826 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0647
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | 0.043381 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.043381 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.407489 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.218337 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.407489 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.729681 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9571
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012922
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199582
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4141 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.285527 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.571036 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.285527 |
|
|||
|
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | -0.285521 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.571028 |
|
|||
|
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.285521 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.193562
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.195613 5.322895
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.195613
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.195561 5.321484
|
|||
|
|
|||
|
Converged root to diff. 0.000052 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -108.869312802123972
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.3215 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4243 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.5757 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0653
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | 0.043701 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.043701 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.407593 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.218301 |
|
|||
|
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.407593 |
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.729697 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9572
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013027
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199575
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1982
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.436021
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1919190798 5.2223838179
|
|||
|
2 0.3651760353 9.9369453995
|
|||
|
3 0.3661474810 9.9633797830
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -108.872954671223312
|
|||
|
@@ 1 2 -108.699697715779649
|
|||
|
@@ 1 3 -108.698726270031798
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.2224 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0889 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0447 % / 99.8665 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0298
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | -0.020802 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.020802 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.981789 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005962
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199911
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9369 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.9684 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 14.9560 % / 84.0756 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0989
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | 0.067382 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.067382 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.264308 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.213310 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.264308 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.213310 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.856598 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9867
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.019682
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199029
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9634 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 7.9437 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 20.3486 % / 71.7077 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2938
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | 0.278741 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.207456 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.207456 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.395431 |
|
|||
|
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.552208 |
|
|||
|
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.552208 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9644
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.056369
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.191892
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.366147
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.193908 5.276508
|
|||
|
2 0.367796 10.008248
|
|||
|
3 0.368825 10.036251
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.368825
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.193833 5.274470
|
|||
|
2 0.367699 10.005585
|
|||
|
3 0.368726 10.033533
|
|||
|
|
|||
|
Converged root to diff. 0.000100 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -108.696148192667309
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.2745 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0888 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0446 % / 99.8667 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0298
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | -0.020787 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.020787 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.981814 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005959
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199911
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0056 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.0092 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 14.9187 % / 84.0721 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1010
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | 0.068849 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.068849 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.263890 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.213269 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.263890 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.213269 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.856682 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9867
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.020092
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198988
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0335 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 8.0252 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 19.1148 % / 72.8600 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2954
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 5 | 1 1 | 15 | | 0.280080 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.201631 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.201631 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.383379 |
|
|||
|
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.559367 |
|
|||
|
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.559367 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9657
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.056658
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.191807
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.367699
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.193865 5.275327
|
|||
|
2 0.367738 10.006659
|
|||
|
|
|||
|
Converged root to diff. -0.000039 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -108.697135797305990
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.2753 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0888 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0446 % / 99.8667 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0298
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | -0.020787 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.020787 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.981814 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005959
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199911
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0067 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.0092 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 14.9187 % / 84.0721 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1010
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | 0.068849 |
|
|||
|
| 3 3 | 1 1 | 13 | | -0.068849 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.263891 |
|
|||
|
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.213269 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.263891 |
|
|||
|
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.213269 |
|
|||
|
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.856682 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9867
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.020092
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198988
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.193865
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.198410 5.399002
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.198410
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.198298 5.395965
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.198298
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.198301 5.396040
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 1 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -108.866572905425457
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.3960 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0885 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0444 % / 99.8671 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0298
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 11 | | -0.020753 |
|
|||
|
| 3 3 | 1 1 | 13 | | 0.020753 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.981876 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005950
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199911
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 844
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.442253
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2739850759 7.4555131689
|
|||
|
2 0.3292655065 8.9597702053
|
|||
|
3 0.3760855152 10.2338074487
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.790888675103076
|
|||
|
@@ 2 2 -108.735608244500924
|
|||
|
@@ 2 3 -108.688788235875847
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4555 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 7.8326 %
|
|||
|
|
|||
|
Double Excitation Contribution : 92.1674 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2915
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 3 | | 0.058897 |
|
|||
|
| 6 5 | 1 1 | 11 | | 0.270857 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.713636 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.223286 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.567525 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9788
|
|||
|
|
|||
|
Printed all single excitations greater than 0.055973
|
|||
|
|
|||
|
Printed all double excitations greater than 0.192008
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9598 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0104 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9896 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0102
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 1 | 7 | | -0.007197 |
|
|||
|
| 4 3 | 1 1 | 10 | | -0.007197 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.492075 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.492075 |
|
|||
|
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.492075 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.492075 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002036
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199990
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2338 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.1205 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.8795 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1065
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 3 | | 0.027554 |
|
|||
|
| 6 5 | 1 1 | 11 | | 0.100231 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.420796 |
|
|||
|
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.832733 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.235909 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9680
|
|||
|
|
|||
|
Printed all single excitations greater than 0.021171
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198876
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.376086
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.276757 7.530952
|
|||
|
2 0.331905 9.031593
|
|||
|
3 0.378794 10.307520
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.378794
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.276649 7.527991
|
|||
|
2 0.331800 9.028734
|
|||
|
3 0.378687 10.304602
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.378687
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.276653 7.528118
|
|||
|
2 0.331804 9.028848
|
|||
|
3 0.378691 10.304717
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -108.686182351313334
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5281 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 8.0351 %
|
|||
|
|
|||
|
Double Excitation Contribution : 91.9649 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2956
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 3 | | 0.059328 |
|
|||
|
| 6 5 | 1 1 | 11 | | 0.274445 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.713191 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.222556 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.566775 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9789
|
|||
|
|
|||
|
Printed all single excitations greater than 0.056692
|
|||
|
|
|||
|
Printed all double excitations greater than 0.191797
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0288 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0103 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9897 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0102
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 1 | 7 | | -0.007181 |
|
|||
|
| 4 3 | 1 1 | 10 | | -0.007181 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.491908 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.491908 |
|
|||
|
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.491908 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.491908 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002031
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199990
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3047 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.1810 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.8190 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1093
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 3 | | 0.027607 |
|
|||
|
| 6 5 | 1 1 | 11 | | 0.103145 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.418679 |
|
|||
|
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.832808 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.237546 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9678
|
|||
|
|
|||
|
Printed all single excitations greater than 0.021735
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198815
|
|||
|
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= 0.331804
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.278512 7.578700
|
|||
|
2 0.333585 9.077314
|
|||
|
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= 0.333585
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.278445 7.576883
|
|||
|
2 0.333519 9.075502
|
|||
|
|
|||
|
Converged root to diff. 0.000067 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -108.731355161723670
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5769 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 8.1702 %
|
|||
|
|
|||
|
Double Excitation Contribution : 91.8298 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2983
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 3 | | 0.059610 |
|
|||
|
| 6 5 | 1 1 | 11 | | 0.276812 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.712836 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.222116 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.566306 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
Printed all single excitations greater than 0.057167
|
|||
|
|
|||
|
Printed all double excitations greater than 0.191656
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0755 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0103 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9897 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0102
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 1 | 7 | | -0.007183 |
|
|||
|
| 4 3 | 1 1 | 10 | | -0.007182 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.491796 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.491796 |
|
|||
|
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.491796 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.491796 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9836
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002032
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199990
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.278445
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.280538 7.633833
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.280538
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.280463 7.631778
|
|||
|
|
|||
|
Converged root to diff. 0.000075 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -108.784411050211986
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6318 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 8.3247 %
|
|||
|
|
|||
|
Double Excitation Contribution : 91.6753 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3013
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 3 | | 0.059942 |
|
|||
|
| 6 5 | 1 1 | 11 | | 0.279492 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.712526 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.221589 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.565666 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
Printed all single excitations greater than 0.057705
|
|||
|
|
|||
|
Printed all double excitations greater than 0.191494
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1675
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.371026
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2376232697 6.4660580896
|
|||
|
2 0.2863668343 7.7924379518
|
|||
|
3 0.3092327294 8.4146506088
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -108.827250481311978
|
|||
|
@@ 2 2 -108.778506916779705
|
|||
|
@@ 2 3 -108.755641021673341
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4661 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.4347 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 4.8210 % / 93.7443 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1206
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 3 | | -0.085135 |
|
|||
|
| 6 5 | 1 1 | 11 | | 0.079123 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.646738 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.211118 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.670103 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9620
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.023956
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198560
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7924 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 19.1277 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 30.8502 % / 50.0221 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4863
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.433414 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.200334 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.549101 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.565891 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.346723 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9849
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.087470
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.179858
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.4147 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0877 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0973 % / 99.8149 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0296
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 1 | 7 | | -0.020945 |
|
|||
|
| 4 3 | 1 1 | 10 | | -0.020945 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.493897 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.493897 |
|
|||
|
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.493897 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.493897 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9882
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005924
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199912
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.309233
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.240107 6.533653
|
|||
|
2 0.289240 7.870611
|
|||
|
3 0.311713 8.482154
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.311713
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.240010 6.531004
|
|||
|
2 0.289129 7.867612
|
|||
|
3 0.311617 8.479517
|
|||
|
|
|||
|
Converged root to diff. 0.000097 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -108.753257224182960
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5310 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.3709 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 4.8411 % / 93.7880 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1179
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 3 | | -0.085601 |
|
|||
|
| 6 5 | 1 1 | 11 | | 0.074447 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.646978 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.211632 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.670107 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9619
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.023417
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198624
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8676 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 19.7342 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 30.5614 % / 49.7044 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4958
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.440248 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.200773 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.546525 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.564088 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.344996 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9849
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.088846
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.179182
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.4795 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0882 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0972 % / 99.8147 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0297
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 3 1 | 7 | | -0.020996 |
|
|||
|
| 4 3 | 1 1 | 10 | | -0.020996 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.493871 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.493871 |
|
|||
|
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.493871 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.493871 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9882
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005938
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199912
|
|||
|
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= 0.289129
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.240886 6.554854
|
|||
|
2 0.290133 7.894931
|
|||
|
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= 0.290133
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.240848 6.553799
|
|||
|
2 0.290089 7.893729
|
|||
|
|
|||
|
Converged root to diff. 0.000044 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -108.774784528629141
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5538 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.3520 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 4.8486 % / 93.7994 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1171
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 3 | | -0.085788 |
|
|||
|
| 6 5 | 1 1 | 11 | | 0.072947 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.647050 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.211818 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.670082 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9619
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.023255
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198643
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8937 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 19.9341 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 30.4678 % / 49.5981 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4990
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 5 | 1 1 | 11 | | 0.442476 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.200942 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.545687 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.563458 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.344450 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9849
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.089295
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.178959
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.240848
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.242701 6.604233
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.242701
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.242632 6.602353
|
|||
|
|
|||
|
Converged root to diff. 0.000069 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -108.822241730274939
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6024 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.3101 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 4.8567 % / 93.8332 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1152
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 3 | | -0.086147 |
|
|||
|
| 6 5 | 1 1 | 11 | | 0.069571 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.647197 |
|
|||
|
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.212038 |
|
|||
|
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.670115 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9618
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.022892
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198686
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 844
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.442253
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2739850787 7.4555132444
|
|||
|
2 0.3292655073 8.9597702252
|
|||
|
3 0.3760855159 10.2338074696
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.790888672329260
|
|||
|
@@ 3 2 -108.735608243768851
|
|||
|
@@ 3 3 -108.688788235107594
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4555 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 7.8326 %
|
|||
|
|
|||
|
Double Excitation Contribution : 92.1674 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2915
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 3 | | 0.058897 |
|
|||
|
| 7 5 | 1 1 | 11 | | 0.270857 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.223286 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.713636 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.567525 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9788
|
|||
|
|
|||
|
Printed all single excitations greater than 0.055973
|
|||
|
|
|||
|
Printed all double excitations greater than 0.192008
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9598 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0104 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9896 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0102
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 1 | 8 | | 0.007197 |
|
|||
|
| 4 2 | 1 1 | 5 | | -0.007197 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.492075 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.492075 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.492075 |
|
|||
|
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.492075 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002036
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199990
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2338 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.1205 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.8795 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1065
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 3 | | -0.027554 |
|
|||
|
| 7 5 | 1 1 | 11 | | -0.100231 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.420796 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.235909 |
|
|||
|
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.832733 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9680
|
|||
|
|
|||
|
Printed all single excitations greater than 0.021171
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198876
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.376086
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.276757 7.530952
|
|||
|
2 0.331905 9.031593
|
|||
|
3 0.378794 10.307520
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.378794
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.276649 7.527991
|
|||
|
2 0.331800 9.028734
|
|||
|
3 0.378687 10.304602
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.378687
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.276653 7.528118
|
|||
|
2 0.331804 9.028848
|
|||
|
3 0.378691 10.304717
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -108.686182351312198
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5281 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 8.0351 %
|
|||
|
|
|||
|
Double Excitation Contribution : 91.9649 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2956
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 3 | | 0.059328 |
|
|||
|
| 7 5 | 1 1 | 11 | | 0.274445 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.222556 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.713191 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.566775 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9789
|
|||
|
|
|||
|
Printed all single excitations greater than 0.056692
|
|||
|
|
|||
|
Printed all double excitations greater than 0.191797
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0288 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0103 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9897 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0102
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 1 | 8 | | 0.007181 |
|
|||
|
| 4 2 | 1 1 | 5 | | -0.007181 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.491908 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.491908 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.491908 |
|
|||
|
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.491908 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9839
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002031
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199990
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3047 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.1810 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.8190 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1093
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 3 | | -0.027607 |
|
|||
|
| 7 5 | 1 1 | 11 | | -0.103145 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.418679 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.237546 |
|
|||
|
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.832808 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9678
|
|||
|
|
|||
|
Printed all single excitations greater than 0.021735
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198815
|
|||
|
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= 0.331804
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.278512 7.578700
|
|||
|
2 0.333585 9.077314
|
|||
|
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= 0.333585
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.278445 7.576883
|
|||
|
2 0.333519 9.075502
|
|||
|
|
|||
|
Converged root to diff. 0.000067 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -108.731355161722632
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5769 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 8.1702 %
|
|||
|
|
|||
|
Double Excitation Contribution : 91.8298 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2983
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 3 | | 0.059610 |
|
|||
|
| 7 5 | 1 1 | 11 | | 0.276812 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.222116 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.712836 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.566306 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
Printed all single excitations greater than 0.057167
|
|||
|
|
|||
|
Printed all double excitations greater than 0.191656
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.0755 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0103 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9897 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0102
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 1 | 8 | | 0.007182 |
|
|||
|
| 4 2 | 1 1 | 5 | | -0.007183 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.491796 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.491796 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.491796 |
|
|||
|
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.491796 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9836
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002032
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199990
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.278445
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.280538 7.633833
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.280538
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.280463 7.631778
|
|||
|
|
|||
|
Converged root to diff. 0.000075 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -108.784411050212015
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6318 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 8.3247 %
|
|||
|
|
|||
|
Double Excitation Contribution : 91.6753 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3013
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 3 | | 0.059942 |
|
|||
|
| 7 5 | 1 1 | 11 | | 0.279492 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.221589 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.712526 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.565666 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
Printed all single excitations greater than 0.057705
|
|||
|
|
|||
|
Printed all double excitations greater than 0.191494
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1675
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.403274
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2362667849 6.4291462587
|
|||
|
2 0.2847926648 7.7496026209
|
|||
|
3 0.3078789483 8.3778123530
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -108.828606966177219
|
|||
|
@@ 3 2 -108.780081086272986
|
|||
|
@@ 3 3 -108.756994802708803
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.4291 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.4729 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 4.8099 % / 93.7172 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1223
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 3 | | -0.084856 |
|
|||
|
| 7 5 | 1 1 | 11 | | 0.081787 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.646591 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.210834 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.670095 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9620
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.024272
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198522
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.7496 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 18.8036 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 31.0012 % / 50.1952 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4812
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.429718 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.566888 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.200044 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.550440 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.347646 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9848
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.086726
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.180218
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.3778 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0875 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0975 % / 99.8150 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0296
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 1 | 8 | | 0.020914 |
|
|||
|
| 4 2 | 1 1 | 5 | | -0.020915 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.493909 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.493916 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.493918 |
|
|||
|
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | -0.493915 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005915
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199912
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.307879
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.240160 6.535076
|
|||
|
2 0.289301 7.872267
|
|||
|
3 0.311766 8.483586
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.311766
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.240007 6.530928
|
|||
|
2 0.289130 7.867639
|
|||
|
3 0.311615 8.479477
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.311615
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.240013 6.531091
|
|||
|
2 0.289136 7.867792
|
|||
|
3 0.311621 8.479637
|
|||
|
|
|||
|
Converged root to diff. -0.000006 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -108.753252800451563
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5311 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.3700 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 4.8414 % / 93.7887 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1179
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 3 | | -0.085592 |
|
|||
|
| 7 5 | 1 1 | 11 | | 0.074397 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.646977 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.211638 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.670117 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9619
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.023409
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198625
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8678 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 19.7448 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 30.5553 % / 49.6999 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4960
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.440369 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.564058 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.200760 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.546471 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.344979 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9849
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.088870
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.179171
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.4796 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0882 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0972 % / 99.8147 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0297
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 3 1 | 8 | | 0.020997 |
|
|||
|
| 4 2 | 1 1 | 5 | | -0.020997 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.493870 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.493871 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.493871 |
|
|||
|
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | -0.493871 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9882
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005939
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199912
|
|||
|
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= 0.289136
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.240886 6.554847
|
|||
|
2 0.290133 7.894923
|
|||
|
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= 0.290133
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.240848 6.553801
|
|||
|
2 0.290089 7.893710
|
|||
|
|
|||
|
Converged root to diff. 0.000045 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -108.774785232869235
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5538 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.3520 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 4.8487 % / 93.7993 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1171
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 3 | | -0.085789 |
|
|||
|
| 7 5 | 1 1 | 11 | | 0.072945 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.647050 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.211820 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.670081 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9619
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.023255
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198643
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8937 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 19.9331 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 30.4686 % / 49.5984 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4990
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 5 | 1 1 | 11 | | 0.442465 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.563460 |
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.200940 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.545694 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.344451 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9849
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.089293
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.178960
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.240848
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.242701 6.604233
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.242701
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.242632 6.602353
|
|||
|
|
|||
|
Converged root to diff. 0.000069 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -108.822241727729590
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6024 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.3101 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 4.8568 % / 93.8331 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1152
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 3 | | -0.086147 |
|
|||
|
| 7 5 | 1 1 | 11 | | 0.069570 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.647198 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.212039 |
|
|||
|
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.670114 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9618
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.022892
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198686
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 748
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.384806
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2696974670 7.3388413946
|
|||
|
2 0.3251713778 8.8483632963
|
|||
|
3 0.3377699118 9.1911868449
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.795176284044999
|
|||
|
@@ 4 2 -108.739702373197360
|
|||
|
@@ 4 3 -108.727103839217719
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3388 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.495767 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.495768 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495768 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495768 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8484 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2822 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7178 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0532
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.036289 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.036289 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.277545 |
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.656485 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.656485 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9704
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010625
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199718
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1912 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5005 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.4995 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0709
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.048764 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.048764 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.673681 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.673681 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9552
|
|||
|
|
|||
|
Printed all single excitations greater than 0.014150
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199499
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.337770
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.270882 7.371076
|
|||
|
2 0.326884 8.894968
|
|||
|
3 0.339067 9.226483
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.339067
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.270850 7.370197
|
|||
|
2 0.326838 8.893723
|
|||
|
3 0.339032 9.225527
|
|||
|
|
|||
|
Converged root to diff. 0.000035 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -108.725841855346658
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3702 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.495770 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.495771 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495771 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495771 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.8937 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2920 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7080 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0541
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.036940 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.036940 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.274788 |
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.656984 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.656984 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9703
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010808
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199708
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.2255 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5048 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.4952 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0712
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.048982 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.048982 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.673858 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.673858 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9555
|
|||
|
|
|||
|
Printed all single excitations greater than 0.014210
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199495
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.326838
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.271152 7.378419
|
|||
|
2 0.327274 8.905572
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.327274
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.271141 7.378126
|
|||
|
2 0.327259 8.905159
|
|||
|
|
|||
|
Converged root to diff. 0.000015 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -108.737615179886788
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3781 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.495772 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.495773 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495773 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495772 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.9052 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2937 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7063 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0543
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | 0.037047 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.037047 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.274498 |
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.657061 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.657061 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9703
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010838
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199706
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.271141
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.272496 7.414986
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.272496
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.272463 7.414109
|
|||
|
|
|||
|
Converged root to diff. 0.000032 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -108.792410257550557
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4141 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.495776 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.495777 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.495776 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.495776 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9916
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1489
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.405679
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1927955748 5.2462344606
|
|||
|
2 0.2448081964 6.6615698910
|
|||
|
3 0.3546769313 9.6512502475
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -108.872078176203289
|
|||
|
@@ 4 2 -108.820065554594152
|
|||
|
@@ 4 3 -108.710196819749115
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.2462 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0889 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0446 % / 99.8665 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0298
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.020804 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.020804 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.494976 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.486821 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.486821 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.494976 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005963
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199911
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6616 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2388 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1598 % / 99.6014 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0489
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.034363 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.034363 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.509740 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.465111 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.465111 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.509740 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9771
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009774
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199761
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.6513 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.2458 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 10.0488 % / 88.7054 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1123
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.076267 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.076267 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.452701 |
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.338911 |
|
|||
|
| 6 5 3 1 | 3 6 1 1 | 8 6 | (+) 587 | -0.215055 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.423000 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.423000 |
|
|||
|
| 7 6 2 2 | 3 2 1 1 | 5 14 | (+) 656 | 0.215055 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.338911 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9469
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.022323
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198750
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.354677
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.194225 5.285127
|
|||
|
2 0.246567 6.709429
|
|||
|
3 0.356480 9.700322
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.356480
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.194175 5.283768
|
|||
|
2 0.246506 6.707781
|
|||
|
3 0.356421 9.698701
|
|||
|
|
|||
|
Converged root to diff. 0.000060 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -108.708453038506534
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.2838 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0887 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0446 % / 99.8667 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0298
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.020778 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.020778 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.494933 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.486884 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.486884 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.494933 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005956
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199911
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7078 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2394 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1569 % / 99.6036 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0490
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.034404 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.034404 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.509181 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.465956 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.465956 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.509181 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009786
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199760
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.6987 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.2843 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 10.0875 % / 88.6282 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1141
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.077477 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.077477 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.446932 |
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.341746 |
|
|||
|
| 6 5 3 1 | 3 6 1 1 | 8 6 | (+) 587 | -0.215412 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.423146 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.423146 |
|
|||
|
| 7 6 2 2 | 3 2 1 1 | 5 14 | (+) 656 | 0.215412 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.341746 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9467
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.022665
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198712
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.246506
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.197090 5.363102
|
|||
|
2 0.250056 6.804373
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.250056
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.196999 5.360621
|
|||
|
2 0.249947 6.801397
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.249947
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.197002 5.360697
|
|||
|
2 0.249950 6.801488
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -108.814923655420884
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.3607 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0885 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0444 % / 99.8671 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0298
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.020752 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.020752 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.494746 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.487113 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.487113 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.494746 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005949
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199911
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8015 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2412 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1513 % / 99.6075 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0492
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.034525 |
|
|||
|
| 3 2 | 1 1 | 3 | | 0.034525 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.508022 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.467663 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.467663 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.508023 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009822
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199759
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.197002
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.198333 5.396917
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.198333
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.198300 5.396018
|
|||
|
|
|||
|
Converged root to diff. 0.000033 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -108.866573734510666
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.3960 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0884 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0444 % / 99.8672 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0298
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 5 | | -0.020744 |
|
|||
|
| 3 2 | 1 1 | 3 | | -0.020744 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.494718 |
|
|||
|
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.487153 |
|
|||
|
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.487153 |
|
|||
|
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.494718 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005947
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199912
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 936
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.620710
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1219057786 3.3172249779
|
|||
|
2 0.1309790773 3.5641219950
|
|||
|
3 0.4473098628 12.1719205384
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -108.942967972467770
|
|||
|
@@ 5 2 -108.933894673764613
|
|||
|
@@ 5 3 -108.617563888199882
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.3172 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1235 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8765 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8107
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.291201 |
|
|||
|
| 6 2 | 1 1 | 13 | | -0.659583 |
|
|||
|
| 7 3 | 1 1 | 16 | | -0.659583 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.038580 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.038580 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.063592 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.063592 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197103
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033920
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.5641 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7978 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2022 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4980
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 13 | | -0.694720 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.694720 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.039623 |
|
|||
|
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.039623 |
|
|||
|
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.040480 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.075777 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.040480 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.075777 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9916
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196772
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035790
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1719 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.8695 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.1305 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3615
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.901024 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.136586 |
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.079120 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.079120 |
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.093169 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.093169 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9276
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191697
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057028
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.447310
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.147254 4.006977
|
|||
|
2 0.173186 4.712638
|
|||
|
3 0.467768 12.728604
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.467768
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.145621 3.962540
|
|||
|
2 0.168463 4.584120
|
|||
|
3 0.465552 12.668311
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.465552
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.145800 3.967411
|
|||
|
2 0.168991 4.598474
|
|||
|
3 0.465796 12.674949
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.465796
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.145781 3.966893
|
|||
|
2 0.168937 4.597019
|
|||
|
3 0.465772 12.674291
|
|||
|
|
|||
|
Converged root to diff. 0.000024 for root 3 in 5 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -108.599102113666390
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9669 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6858 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3142 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4012
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 13 | | -0.694169 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.694169 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.039842 |
|
|||
|
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.039842 |
|
|||
|
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.040720 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.075410 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.040720 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.075410 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196658
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036410
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5970 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0120 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9880 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6980
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.373991 |
|
|||
|
| 6 2 | 1 1 | 13 | | -0.638273 |
|
|||
|
| 7 3 | 1 1 | 16 | | -0.638273 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.040024 |
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.040421 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.040421 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.064051 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.064051 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9837
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196989
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034572
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6743 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.5560 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.4440 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2928
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.876409 |
|
|||
|
| 6 2 | 1 1 | 13 | | 0.213342 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.213342 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.138756 |
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.082747 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.082747 |
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.098587 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.098587 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9547
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191370
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058117
|
|||
|
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= 0.168937
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.164548 4.477592
|
|||
|
2 0.217563 5.920177
|
|||
|
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= 0.217563
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.162054 4.409706
|
|||
|
2 0.211783 5.762919
|
|||
|
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= 0.211783
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.162356 4.417919
|
|||
|
2 0.212502 5.782477
|
|||
|
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= 0.212502
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.162319 4.416925
|
|||
|
2 0.212414 5.780077
|
|||
|
|
|||
|
Converged root to diff. 0.000088 for root 2 in 5 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -108.852459819554795
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4169 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5441 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4559 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2855
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 13 | | -0.693466 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.693466 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.040015 |
|
|||
|
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.044323 |
|
|||
|
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.044323 |
|
|||
|
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.040015 |
|
|||
|
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.040776 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.074728 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.040776 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.074728 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9917
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196514
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037180
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.7801 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7629 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2371 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4673
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.467971 |
|
|||
|
| 6 2 | 1 1 | 13 | | -0.606079 |
|
|||
|
| 7 3 | 1 1 | 16 | | -0.606079 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.050099 |
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.042904 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.042904 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.063055 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.063055 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196736
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035984
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.162319
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.164874 4.486456
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.164874
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.164751 4.483089
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.164751
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.164756 4.483249
|
|||
|
|
|||
|
Converged root to diff. -0.000006 for root 1 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -108.900117377316860
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4832 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5232 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4768 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2689
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 13 | | -0.693357 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.693357 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.040029 |
|
|||
|
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.045562 |
|
|||
|
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.045562 |
|
|||
|
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.040029 |
|
|||
|
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.040759 |
|
|||
|
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.074594 |
|
|||
|
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.040759 |
|
|||
|
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.074594 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9916
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196492
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037293
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1849
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.290156
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.0354468872 0.9645588654
|
|||
|
2 0.0943680966 2.5678865345
|
|||
|
3 0.2790679459 7.5938250963
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -109.029426863875898
|
|||
|
@@ 5 2 -108.970505654404064
|
|||
|
@@ 5 3 -108.785805805142317
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 0.9646 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4843 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1212 % / 0.3945 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.8895
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 13 | | 0.697380 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.697380 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015232 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015232 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9865
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199484
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014362
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.5679 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4979 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0779 % / 0.4241 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.0773
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 13 | | -0.702729 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.702729 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014863 |
|
|||
|
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014863 |
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.014624 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014624 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9942
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199497
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014172
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5938 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0111 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1281 % / 0.8607 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0062
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.978269 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.033133 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.033133 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9794
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199009
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019889
|
|||
|
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= 0.279068
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.035493 0.965813
|
|||
|
2 0.094787 2.579281
|
|||
|
3 0.279257 7.598960
|
|||
|
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= 0.279257
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.035492 0.965791
|
|||
|
2 0.094780 2.579091
|
|||
|
3 0.279254 7.598876
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -108.785620176855360
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 0.9658 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4842 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1212 % / 0.3945 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.8883
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 13 | | 0.697361 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.697361 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015241 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015241 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9865
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199484
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014363
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.5791 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4976 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0779 % / 0.4246 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.0723
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 13 | | -0.702722 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.702722 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014859 |
|
|||
|
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014859 |
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.014609 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014609 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9942
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199497
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014177
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5989 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0112 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1281 % / 0.8607 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0067
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 1 | 1 2 | 7 | | 0.978253 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.033138 |
|
|||
|
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.033138 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9794
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199009
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019888
|
|||
|
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= 0.094780
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.036351 0.989163
|
|||
|
2 0.100869 2.744773
|
|||
|
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= 0.100869
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.036329 0.988558
|
|||
|
2 0.100696 2.740080
|
|||
|
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= 0.100696
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.036329 0.988576
|
|||
|
2 0.100701 2.740214
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -108.964172746223227
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 0.9886 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4877 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1201 % / 0.3923 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.9349
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 13 | | 0.697036 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.697036 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015069 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015069 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9860
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199487
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014316
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.7402 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4933 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0763 % / 0.4304 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.0126
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 13 | | -0.702610 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.702610 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014831 |
|
|||
|
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014831 |
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.014582 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014582 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9941
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199493
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014237
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.036329
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.036589 0.995630
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.036589
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.036588 0.995606
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -109.028285912201625
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 0.9956 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4885 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1198 % / 0.3917 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.9460
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 2 | 1 1 | 13 | | 0.696945 |
|
|||
|
| 7 3 | 1 1 | 16 | | 0.696945 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015024 |
|
|||
|
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015024 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199488
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014304
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 836
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.578772
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1590336612 4.3275260568
|
|||
|
2 0.3103982544 8.4463661592
|
|||
|
3 0.5116422717 13.9224944344
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -108.905840089848269
|
|||
|
@@ 6 2 -108.754475496607640
|
|||
|
@@ 6 3 -108.553231479291028
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3275 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4664 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5336 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5888
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 2 | 4 | | 0.974410 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.078114 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.105639 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.055511 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.052938 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195414
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042585
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.4464 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2934 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7066 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0970
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 7 | | 0.975267 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.054725 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.075856 |
|
|||
|
| 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.042190 |
|
|||
|
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.043506 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9816
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196258
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038505
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9225 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 34.6169 %
|
|||
|
|
|||
|
Double Excitation Contribution : 65.3831 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7276
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 1 | 1 | | 0.567189 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.613831 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.244093 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.400232 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9583
|
|||
|
|
|||
|
Printed all single excitations greater than 0.117672
|
|||
|
|
|||
|
Printed all double excitations greater than 0.161720
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.511642
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.162764 4.429030
|
|||
|
2 0.314094 8.546943
|
|||
|
3 0.515425 14.025439
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.515425
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.162570 4.423741
|
|||
|
2 0.313899 8.541634
|
|||
|
3 0.515224 14.019951
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.515224
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.162580 4.424013
|
|||
|
2 0.313909 8.541908
|
|||
|
3 0.515236 14.020292
|
|||
|
|
|||
|
Converged root to diff. -0.000013 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -108.549637478421644
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4240 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3588 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6412 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5328
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 2 | 4 | | 0.973802 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.078358 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.108334 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.057278 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.053774 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9861
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195304
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043087
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5419 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2918 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7082 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0958
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 7 | | 0.975136 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.054461 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.075411 |
|
|||
|
| 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.041884 |
|
|||
|
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.043247 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9814
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196257
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038513
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0203 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 35.3355 %
|
|||
|
|
|||
|
Double Excitation Contribution : 64.6645 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7392
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 1 | 1 | | 0.572716 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.609817 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.240496 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.399846 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9579
|
|||
|
|
|||
|
Printed all single excitations greater than 0.118887
|
|||
|
|
|||
|
Printed all double excitations greater than 0.160828
|
|||
|
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= 0.313909
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.171198 4.658524
|
|||
|
2 0.322794 8.783677
|
|||
|
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= 0.322794
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.170878 4.649837
|
|||
|
2 0.322463 8.774662
|
|||
|
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= 0.322463
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.170890 4.650148
|
|||
|
2 0.322475 8.774993
|
|||
|
|
|||
|
Converged root to diff. -0.000012 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -108.742398693357202
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6501 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1185 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8815 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4142
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 2 | 4 | | 0.972406 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.078771 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.114210 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.060986 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.055696 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195057
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044188
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7750 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2886 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7114 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0935
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 7 | | 0.974806 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.053736 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.074190 |
|
|||
|
| 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.041086 |
|
|||
|
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.042586 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9809
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196253
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038530
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.170890
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.175736 4.782025
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.175736
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.175598 4.778274
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.175598
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.175602 4.778378
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 1 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -108.889271590791481
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7784 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9951 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0049 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3567
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 2 | 4 | | 0.971658 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.078877 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.117172 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.062793 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.056693 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194931
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044743
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1657
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.595725
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1178202030 3.2060508126
|
|||
|
2 0.2675332291 7.2799494859
|
|||
|
3 0.5159030063 14.0384349207
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -108.947053547989938
|
|||
|
@@ 6 2 -108.797340521935254
|
|||
|
@@ 6 3 -108.548970744685761
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.2061 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0243 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1680 % / 0.8077 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0744
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 2 | 4 | | 0.989079 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027805 |
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022788 |
|
|||
|
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.022363 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.036379 |
|
|||
|
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | -0.019878 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.021314 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9911
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199022
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019755
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2799 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1540 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0855 % / 0.7605 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8259
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 7 | | 0.985975 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.027565 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.027101 |
|
|||
|
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.025409 |
|
|||
|
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.020545 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9873
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199152
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018396
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0384 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 16.0318 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 9.9314 % / 74.0368 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4370
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 1 | 14 | | -0.108168 |
|
|||
|
| 6 1 | 1 1 | 1 | | 0.376702 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.613846 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.281266 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.550683 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9554
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.080080
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.183268
|
|||
|
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= 0.515903
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.121758 3.313209
|
|||
|
2 0.271187 7.379371
|
|||
|
3 0.521341 14.186415
|
|||
|
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= 0.521341
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.121513 3.306531
|
|||
|
2 0.270957 7.373116
|
|||
|
3 0.520999 14.177093
|
|||
|
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= 0.520999
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.121528 3.306950
|
|||
|
2 0.270971 7.373502
|
|||
|
3 0.521022 14.177724
|
|||
|
|
|||
|
Converged root to diff. -0.000023 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -108.543851980702613
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.3069 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0127 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1657 % / 0.8216 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0142
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 2 | 4 | | 0.988903 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027456 |
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022880 |
|
|||
|
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.022857 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.037239 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.020864 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9907
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199010
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019873
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3735 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1551 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0852 % / 0.7597 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8331
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 7 | | 0.985908 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.027376 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.027020 |
|
|||
|
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.025235 |
|
|||
|
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.020389 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199153
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018384
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1777 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 17.9007 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 9.4716 % / 72.6278 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4669
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 1 | 14 | | -0.108335 |
|
|||
|
| 6 1 | 1 1 | 1 | | 0.401373 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.601946 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.274686 |
|
|||
|
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.553561 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9576
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.084618
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.181217
|
|||
|
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= 0.270971
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.130523 3.551714
|
|||
|
2 0.279721 7.611584
|
|||
|
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= 0.279721
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.130277 3.545028
|
|||
|
2 0.279474 7.604882
|
|||
|
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= 0.279474
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.130284 3.545221
|
|||
|
2 0.279481 7.605070
|
|||
|
|
|||
|
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -108.785392570219429
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.5452 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9881 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1598 % / 0.8520 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8908
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 2 | 4 | | 0.988460 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026564 |
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.023043 |
|
|||
|
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.023921 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.039020 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9901
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198986
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020118
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6051 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1590 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0844 % / 0.7566 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8583
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 2 | 1 1 | 7 | | 0.985693 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.026842 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.026738 |
|
|||
|
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.024743 |
|
|||
|
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.019960 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9869
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199157
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018341
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.130284
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.134148 3.650354
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.134148
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.134059 3.647939
|
|||
|
|
|||
|
Converged root to diff. 0.000089 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -108.930814448681716
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6479 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9795 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1571 % / 0.8634 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8483
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 1 | 1 2 | 4 | | 0.988255 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026162 |
|
|||
|
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.023087 |
|
|||
|
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.020719 |
|
|||
|
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.024342 |
|
|||
|
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.039650 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9902
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198977
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020204
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 836
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.578772
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1590336612 4.3275260568
|
|||
|
2 0.3103982544 8.4463661592
|
|||
|
3 0.5116422717 13.9224944344
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -108.905840089848269
|
|||
|
@@ 7 2 -108.754475496607640
|
|||
|
@@ 7 3 -108.553231479291028
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3275 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4664 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5336 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5888
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 2 | 4 | | 0.974410 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.078114 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.055511 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.105639 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.052938 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9862
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195414
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042585
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.4464 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2934 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7066 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0970
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 8 | | 0.975267 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.054725 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.075856 |
|
|||
|
| 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.042190 |
|
|||
|
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.043506 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9816
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196258
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038505
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9225 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 34.6169 %
|
|||
|
|
|||
|
Double Excitation Contribution : 65.3831 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7276
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 1 | 1 | | 0.567189 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.244093 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.613831 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.400232 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9583
|
|||
|
|
|||
|
Printed all single excitations greater than 0.117672
|
|||
|
|
|||
|
Printed all double excitations greater than 0.161720
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.511642
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.162764 4.429030
|
|||
|
2 0.314094 8.546943
|
|||
|
3 0.515425 14.025439
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.515425
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.162570 4.423741
|
|||
|
2 0.313899 8.541634
|
|||
|
3 0.515224 14.019951
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.515224
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.162580 4.424013
|
|||
|
2 0.313909 8.541908
|
|||
|
3 0.515236 14.020292
|
|||
|
|
|||
|
Converged root to diff. -0.000013 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -108.549637478421658
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4240 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3588 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6412 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5328
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 2 | 4 | | 0.973802 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.078358 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.057278 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.108334 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.053774 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9861
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195304
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043087
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.5419 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2918 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7082 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0958
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 8 | | 0.975136 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.054461 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.075411 |
|
|||
|
| 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.041884 |
|
|||
|
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.043247 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9814
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196257
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038513
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0203 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 35.3355 %
|
|||
|
|
|||
|
Double Excitation Contribution : 64.6645 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7392
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 1 | 1 | | 0.572716 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.240496 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.609817 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.399846 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9579
|
|||
|
|
|||
|
Printed all single excitations greater than 0.118887
|
|||
|
|
|||
|
Printed all double excitations greater than 0.160828
|
|||
|
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= 0.313909
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.171198 4.658524
|
|||
|
2 0.322794 8.783677
|
|||
|
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= 0.322794
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.170878 4.649837
|
|||
|
2 0.322463 8.774662
|
|||
|
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= 0.322463
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.170890 4.650148
|
|||
|
2 0.322475 8.774993
|
|||
|
|
|||
|
Converged root to diff. -0.000012 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -108.742398693357202
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6501 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1185 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8815 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4142
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 2 | 4 | | 0.972406 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.078771 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.060986 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.114210 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.055696 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195057
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044188
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7750 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2886 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7114 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0935
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 8 | | 0.974806 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.053736 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.074190 |
|
|||
|
| 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.041086 |
|
|||
|
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.042586 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9809
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196253
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038530
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.170890
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.175736 4.782025
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.175736
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.175598 4.778274
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.175598
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.175602 4.778378
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 1 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -108.889271590791481
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7784 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9951 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0049 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3567
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 2 | 4 | | 0.971658 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.078877 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.062793 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.117172 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.056693 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194931
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044743
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1657
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.595725
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1178202030 3.2060508126
|
|||
|
2 0.2675332291 7.2799494859
|
|||
|
3 0.5159030063 14.0384349207
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -108.947053547989952
|
|||
|
@@ 7 2 -108.797340521935254
|
|||
|
@@ 7 3 -108.548970744685761
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.2061 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0243 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1680 % / 0.8077 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0744
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 2 | 4 | | 0.989079 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027805 |
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022788 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.036379 |
|
|||
|
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.022363 |
|
|||
|
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | -0.019878 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.021314 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9911
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199022
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019755
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2799 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1540 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0855 % / 0.7605 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8259
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 8 | | 0.985975 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.027565 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.027101 |
|
|||
|
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.025409 |
|
|||
|
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.020545 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9873
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199152
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018396
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0384 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 16.0318 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 9.9314 % / 74.0368 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4370
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 1 | 14 | | -0.108168 |
|
|||
|
| 7 1 | 1 1 | 1 | | 0.376702 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.281266 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.613846 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.550683 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9554
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.080080
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.183268
|
|||
|
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= 0.515903
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.121758 3.313209
|
|||
|
2 0.271187 7.379371
|
|||
|
3 0.521341 14.186415
|
|||
|
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= 0.521341
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.121513 3.306531
|
|||
|
2 0.270957 7.373116
|
|||
|
3 0.520999 14.177093
|
|||
|
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= 0.520999
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.121528 3.306950
|
|||
|
2 0.270971 7.373502
|
|||
|
3 0.521022 14.177724
|
|||
|
|
|||
|
Converged root to diff. -0.000023 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -108.543851980702613
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.3069 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0127 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1657 % / 0.8216 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0142
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 2 | 4 | | 0.988903 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027456 |
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022880 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.037239 |
|
|||
|
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.022857 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.020864 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9907
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199010
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019873
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3735 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1551 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0852 % / 0.7597 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8331
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 8 | | 0.985908 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.027376 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.027020 |
|
|||
|
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.025235 |
|
|||
|
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.020389 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199153
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018384
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1777 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 17.9007 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 9.4716 % / 72.6278 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4669
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 1 | 14 | | -0.108335 |
|
|||
|
| 7 1 | 1 1 | 1 | | 0.401373 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.274686 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.601946 |
|
|||
|
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.553561 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9576
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.084618
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.181217
|
|||
|
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= 0.270971
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.130523 3.551714
|
|||
|
2 0.279721 7.611584
|
|||
|
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= 0.279721
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.130277 3.545028
|
|||
|
2 0.279474 7.604882
|
|||
|
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= 0.279474
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.130284 3.545221
|
|||
|
2 0.279481 7.605070
|
|||
|
|
|||
|
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -108.785392570219429
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.5452 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9881 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1598 % / 0.8520 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8908
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 2 | 4 | | 0.988460 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026564 |
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.023043 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.039020 |
|
|||
|
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.023921 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9901
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198986
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020118
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6051 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1590 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0844 % / 0.7566 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8583
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 3 | 1 1 | 8 | | 0.985693 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.026842 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.026738 |
|
|||
|
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.024743 |
|
|||
|
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.019960 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9869
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199157
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018341
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.130284
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.134148 3.650354
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.134148
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.134059 3.647939
|
|||
|
|
|||
|
Converged root to diff. 0.000089 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -108.930814448681730
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6479 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9795 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1571 % / 0.8634 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8483
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 7 1 | 1 2 | 4 | | 0.988255 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026162 |
|
|||
|
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.023087 |
|
|||
|
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.039650 |
|
|||
|
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.024342 |
|
|||
|
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.020719 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9902
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198977
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020204
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 740
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.900370
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.0539166241 1.4671459750
|
|||
|
2 0.0828403444 2.2542004408
|
|||
|
3 0.7262626601 19.7626122823
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -109.010957126881465
|
|||
|
@@ 8 2 -108.982033406583525
|
|||
|
@@ 8 3 -108.338611090895597
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 1.4671 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4098 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.5902 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8668
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.700591 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.700590 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.007954 |
|
|||
|
| 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | 0.006868 |
|
|||
|
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.007954 |
|
|||
|
| 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | -0.006868 |
|
|||
|
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.005983 |
|
|||
|
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.005983 |
|
|||
|
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.007911 |
|
|||
|
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.007911 |
|
|||
|
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.013071 |
|
|||
|
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.013071 |
|
|||
|
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.011882 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014048 |
|
|||
|
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.015798 |
|
|||
|
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.015458 |
|
|||
|
| 5 2 1 3 | 4 1 2 1 | 10 5 | 102 | 0.005541 |
|
|||
|
| 5 2 1 3 | 6 1 2 1 | 12 5 | 104 | -0.005273 |
|
|||
|
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.015798 |
|
|||
|
| 5 2 1 3 | 2 2 2 1 | 8 6 | 123 | 0.005273 |
|
|||
|
| 5 2 1 3 | 4 2 2 1 | 10 6 | 125 | -0.005541 |
|
|||
|
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.011882 |
|
|||
|
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009743 |
|
|||
|
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009743 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014048 |
|
|||
|
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.015458 |
|
|||
|
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.005306 |
|
|||
|
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013313 |
|
|||
|
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022116 |
|
|||
|
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.007218 |
|
|||
|
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022116 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.005974 |
|
|||
|
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.005937 |
|
|||
|
| 5 3 2 1 | 3 2 1 1 | 9 2 | 185 | 0.005500 |
|
|||
|
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006628 |
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.006036 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.007218 |
|
|||
|
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.009339 |
|
|||
|
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.006235 |
|
|||
|
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006357 |
|
|||
|
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.008302 |
|
|||
|
| 6 1 1 3 | 3 5 1 1 | 3 10 | 299 | 0.005075 |
|
|||
|
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.008050 |
|
|||
|
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.008050 |
|
|||
|
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024205 |
|
|||
|
| 2 1 5 3 | 2 4 1 1 | 15 9 | 296 | 0.005075 |
|
|||
|
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024205 |
|
|||
|
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006357 |
|
|||
|
| 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | -0.005134 |
|
|||
|
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.008302 |
|
|||
|
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008253 |
|
|||
|
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.005306 |
|
|||
|
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013313 |
|
|||
|
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.007218 |
|
|||
|
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.007218 |
|
|||
|
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022116 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.006036 |
|
|||
|
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022116 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.005974 |
|
|||
|
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.005937 |
|
|||
|
| 5 2 3 1 | 2 2 1 1 | 9 2 | 380 | -0.005500 |
|
|||
|
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006628 |
|
|||
|
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.009339 |
|
|||
|
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.006235 |
|
|||
|
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006357 |
|
|||
|
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.008302 |
|
|||
|
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.008050 |
|
|||
|
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.008050 |
|
|||
|
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024205 |
|
|||
|
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006357 |
|
|||
|
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.008302 |
|
|||
|
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024205 |
|
|||
|
| 3 4 5 3 | 2 1 1 1 | 15 10 | 506 | 0.005075 |
|
|||
|
| 7 6 1 5 | 3 1 1 1 | 3 11 | 509 | -0.005075 |
|
|||
|
| 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | 0.005134 |
|
|||
|
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008253 |
|
|||
|
| 8 1 1 1 | 1 1 2 2 | 2 6 | 598 | 0.006930 |
|
|||
|
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.022990 |
|
|||
|
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.019152 |
|
|||
|
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014048 |
|
|||
|
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007386 |
|
|||
|
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.011587 |
|
|||
|
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.007525 |
|
|||
|
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.006773 |
|
|||
|
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006667 |
|
|||
|
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.011882 |
|
|||
|
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.008815 |
|
|||
|
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.010510 |
|
|||
|
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008574 |
|
|||
|
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.018812 |
|
|||
|
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006828 |
|
|||
|
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.007096 |
|
|||
|
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.009249 |
|
|||
|
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.011882 |
|
|||
|
| 6 2 3 2 | 3 2 1 1 | 8 12 | 658 | -0.006930 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014048 |
|
|||
|
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.010510 |
|
|||
|
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.008815 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008574 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.022990 |
|
|||
|
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007386 |
|
|||
|
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.011587 |
|
|||
|
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.006773 |
|
|||
|
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006667 |
|
|||
|
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006828 |
|
|||
|
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.009249 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.019152 |
|
|||
|
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.018812 |
|
|||
|
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.007096 |
|
|||
|
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.007525 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9979
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198403
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005044
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.2542 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0217 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9783 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7075
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.695889 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.695889 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.038648 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.075779 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.038648 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.075779 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196999
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034516
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.7626 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5542 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.4458 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0747
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.036490 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.036490 |
|
|||
|
| 8 1 | 1 2 | 2 | | 0.052246 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.690214 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.690230 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9789
|
|||
|
|
|||
|
Printed all single excitations greater than 0.014889
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199445
|
|||
|
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= 0.726263
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.092690 2.522213
|
|||
|
2 0.117339 3.192949
|
|||
|
3 0.754179 20.522260
|
|||
|
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= 0.754179
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.087921 2.392458
|
|||
|
2 0.113031 3.075729
|
|||
|
3 0.750420 20.419957
|
|||
|
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= 0.750420
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.088587 2.410578
|
|||
|
2 0.113632 3.092071
|
|||
|
3 0.750939 20.434087
|
|||
|
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= 0.750939
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.088499 2.408179
|
|||
|
2 0.113552 3.089895
|
|||
|
3 0.750868 20.432145
|
|||
|
|
|||
|
Converged root to diff. 0.000071 for root 3 in 5 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -108.314006213207890
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.4082 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3647 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.6353 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7557
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.700195 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.700195 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.008237 |
|
|||
|
| 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | 0.006931 |
|
|||
|
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.008237 |
|
|||
|
| 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | -0.006931 |
|
|||
|
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.005923 |
|
|||
|
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.005923 |
|
|||
|
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.009767 |
|
|||
|
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | 0.005430 |
|
|||
|
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.009767 |
|
|||
|
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | -0.005430 |
|
|||
|
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.013236 |
|
|||
|
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.013236 |
|
|||
|
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012011 |
|
|||
|
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.012305 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.012655 |
|
|||
|
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.005268 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014189 |
|
|||
|
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016202 |
|
|||
|
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.015716 |
|
|||
|
| 5 2 1 3 | 4 1 2 1 | 10 5 | 102 | 0.005486 |
|
|||
|
| 5 2 1 3 | 6 1 2 1 | 12 5 | 104 | -0.005220 |
|
|||
|
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016202 |
|
|||
|
| 5 2 1 3 | 2 2 2 1 | 8 6 | 123 | 0.005220 |
|
|||
|
| 5 2 1 3 | 4 2 2 1 | 10 6 | 125 | -0.005486 |
|
|||
|
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012011 |
|
|||
|
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009802 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.012655 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.005268 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.012305 |
|
|||
|
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009802 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014189 |
|
|||
|
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.015716 |
|
|||
|
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.005360 |
|
|||
|
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013467 |
|
|||
|
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022360 |
|
|||
|
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.007415 |
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.005262 |
|
|||
|
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022360 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.006109 |
|
|||
|
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.005832 |
|
|||
|
| 5 3 2 1 | 3 2 1 1 | 9 2 | 185 | 0.005352 |
|
|||
|
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006690 |
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.006104 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.007415 |
|
|||
|
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.009426 |
|
|||
|
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.006237 |
|
|||
|
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006407 |
|
|||
|
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.008236 |
|
|||
|
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.008501 |
|
|||
|
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.008501 |
|
|||
|
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024466 |
|
|||
|
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024466 |
|
|||
|
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006407 |
|
|||
|
| 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | -0.005352 |
|
|||
|
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.008236 |
|
|||
|
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008342 |
|
|||
|
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.005360 |
|
|||
|
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013467 |
|
|||
|
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.007415 |
|
|||
|
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.007415 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.005262 |
|
|||
|
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022360 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.006104 |
|
|||
|
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022360 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.006109 |
|
|||
|
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.005832 |
|
|||
|
| 5 2 3 1 | 2 2 1 1 | 9 2 | 380 | -0.005352 |
|
|||
|
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006690 |
|
|||
|
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.009426 |
|
|||
|
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.006237 |
|
|||
|
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006407 |
|
|||
|
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.008236 |
|
|||
|
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.008501 |
|
|||
|
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.008501 |
|
|||
|
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024466 |
|
|||
|
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006407 |
|
|||
|
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.008236 |
|
|||
|
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024466 |
|
|||
|
| 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | 0.005352 |
|
|||
|
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008342 |
|
|||
|
| 8 1 1 1 | 1 1 2 2 | 2 6 | 598 | 0.005727 |
|
|||
|
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.019957 |
|
|||
|
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.019625 |
|
|||
|
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014189 |
|
|||
|
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007451 |
|
|||
|
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.011702 |
|
|||
|
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.007670 |
|
|||
|
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.006885 |
|
|||
|
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006691 |
|
|||
|
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012011 |
|
|||
|
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008648 |
|
|||
|
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019139 |
|
|||
|
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006807 |
|
|||
|
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.007073 |
|
|||
|
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.009359 |
|
|||
|
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012011 |
|
|||
|
| 6 2 3 2 | 3 2 1 1 | 8 12 | 658 | -0.005727 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014189 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008648 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.019957 |
|
|||
|
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007451 |
|
|||
|
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.011702 |
|
|||
|
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.006885 |
|
|||
|
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006691 |
|
|||
|
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006807 |
|
|||
|
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.009359 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.019625 |
|
|||
|
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019139 |
|
|||
|
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.007073 |
|
|||
|
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.007670 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9975
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198358
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005115
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.0899 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9064 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0936 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5969
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.695261 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.695261 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.039944 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.075964 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.039944 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.075964 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9907
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196882
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035177
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.4321 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5359 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.4641 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0734
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.033962 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.033962 |
|
|||
|
| 8 1 | 1 2 | 2 | | 0.054023 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.687623 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.687627 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9751
|
|||
|
|
|||
|
Printed all single excitations greater than 0.014641
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199463
|
|||
|
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= 0.113552
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.146351 3.982409
|
|||
|
2 0.167185 4.549337
|
|||
|
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= 0.167185
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.143673 3.909541
|
|||
|
2 0.164635 4.479946
|
|||
|
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= 0.164635
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.143803 3.913087
|
|||
|
2 0.164759 4.483318
|
|||
|
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= 0.164759
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.143797 3.912919
|
|||
|
2 0.164753 4.483158
|
|||
|
|
|||
|
Converged root to diff. 0.000006 for root 2 in 5 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -108.900120717431562
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9129 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0455 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.9545 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0826
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.698511 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.698511 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.008951 |
|
|||
|
| 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | 0.006953 |
|
|||
|
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.008951 |
|
|||
|
| 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | -0.006953 |
|
|||
|
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.005877 |
|
|||
|
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.005877 |
|
|||
|
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.013285 |
|
|||
|
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | 0.006493 |
|
|||
|
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.013285 |
|
|||
|
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | -0.006493 |
|
|||
|
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.013606 |
|
|||
|
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.013606 |
|
|||
|
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012147 |
|
|||
|
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.026544 |
|
|||
|
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.006475 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.024810 |
|
|||
|
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.008862 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014323 |
|
|||
|
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016767 |
|
|||
|
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.016021 |
|
|||
|
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016767 |
|
|||
|
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012147 |
|
|||
|
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.010022 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.024810 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.008862 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.026544 |
|
|||
|
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.010022 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.006475 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014323 |
|
|||
|
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.016021 |
|
|||
|
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013674 |
|
|||
|
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022664 |
|
|||
|
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.007732 |
|
|||
|
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022664 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.006251 |
|
|||
|
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006745 |
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.006195 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.007732 |
|
|||
|
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.009535 |
|
|||
|
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.006200 |
|
|||
|
| 6 1 1 3 | 3 1 2 1 | 6 6 | 242 | -0.006054 |
|
|||
|
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006472 |
|
|||
|
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.008095 |
|
|||
|
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009242 |
|
|||
|
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.009242 |
|
|||
|
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024776 |
|
|||
|
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024776 |
|
|||
|
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006472 |
|
|||
|
| 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | -0.005729 |
|
|||
|
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.008095 |
|
|||
|
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008480 |
|
|||
|
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013674 |
|
|||
|
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.007732 |
|
|||
|
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.007732 |
|
|||
|
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022664 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.006195 |
|
|||
|
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022664 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.006251 |
|
|||
|
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006745 |
|
|||
|
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.009535 |
|
|||
|
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.006200 |
|
|||
|
| 7 1 1 2 | 1 3 2 1 | 4 7 | 450 | 0.006054 |
|
|||
|
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006472 |
|
|||
|
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.008095 |
|
|||
|
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.009242 |
|
|||
|
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009242 |
|
|||
|
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024776 |
|
|||
|
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006472 |
|
|||
|
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.008095 |
|
|||
|
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024776 |
|
|||
|
| 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | 0.005729 |
|
|||
|
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008480 |
|
|||
|
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.013942 |
|
|||
|
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.020127 |
|
|||
|
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014323 |
|
|||
|
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007511 |
|
|||
|
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.011775 |
|
|||
|
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.007817 |
|
|||
|
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.007082 |
|
|||
|
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006688 |
|
|||
|
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012147 |
|
|||
|
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.011048 |
|
|||
|
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.007622 |
|
|||
|
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.012782 |
|
|||
|
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008747 |
|
|||
|
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019382 |
|
|||
|
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006753 |
|
|||
|
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.007017 |
|
|||
|
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.009524 |
|
|||
|
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012147 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014323 |
|
|||
|
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.012782 |
|
|||
|
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.011048 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008747 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.007622 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.013942 |
|
|||
|
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007511 |
|
|||
|
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.011775 |
|
|||
|
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.007082 |
|
|||
|
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006688 |
|
|||
|
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006753 |
|
|||
|
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.009524 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.020127 |
|
|||
|
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019382 |
|
|||
|
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.007017 |
|
|||
|
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.007817 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9965
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198036
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005592
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4832 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5228 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4772 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2686
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.693357 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.693357 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.040763 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.074597 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.040763 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.074597 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9879
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196492
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037295
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.143797
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.144867 3.942027
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.144867
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.144815 3.940620
|
|||
|
|
|||
|
Converged root to diff. 0.000052 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -108.920058642511492
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9406 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0369 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.9631 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0668
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.698467 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.698467 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.008967 |
|
|||
|
| 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | 0.006952 |
|
|||
|
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.008967 |
|
|||
|
| 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | -0.006952 |
|
|||
|
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.005875 |
|
|||
|
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.005875 |
|
|||
|
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.013356 |
|
|||
|
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | 0.006513 |
|
|||
|
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.013356 |
|
|||
|
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | -0.006513 |
|
|||
|
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.013611 |
|
|||
|
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.013611 |
|
|||
|
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012148 |
|
|||
|
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.026801 |
|
|||
|
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.006542 |
|
|||
|
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.025030 |
|
|||
|
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.008924 |
|
|||
|
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014324 |
|
|||
|
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016771 |
|
|||
|
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.016021 |
|
|||
|
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016771 |
|
|||
|
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012148 |
|
|||
|
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.010026 |
|
|||
|
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.025030 |
|
|||
|
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.008924 |
|
|||
|
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.026801 |
|
|||
|
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.010026 |
|
|||
|
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.006542 |
|
|||
|
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014324 |
|
|||
|
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.016021 |
|
|||
|
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013677 |
|
|||
|
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022668 |
|
|||
|
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.007738 |
|
|||
|
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022668 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.006252 |
|
|||
|
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006745 |
|
|||
|
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.006197 |
|
|||
|
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.007738 |
|
|||
|
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.009537 |
|
|||
|
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.006198 |
|
|||
|
| 6 1 1 3 | 3 1 2 1 | 6 6 | 242 | -0.006077 |
|
|||
|
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006472 |
|
|||
|
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.008091 |
|
|||
|
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009254 |
|
|||
|
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.009254 |
|
|||
|
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024780 |
|
|||
|
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024780 |
|
|||
|
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006472 |
|
|||
|
| 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | -0.005736 |
|
|||
|
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.008091 |
|
|||
|
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008484 |
|
|||
|
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013677 |
|
|||
|
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.007738 |
|
|||
|
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.007738 |
|
|||
|
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022668 |
|
|||
|
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.006197 |
|
|||
|
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022668 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.006252 |
|
|||
|
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006745 |
|
|||
|
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.009537 |
|
|||
|
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.006198 |
|
|||
|
| 7 1 1 2 | 1 3 2 1 | 4 7 | 450 | 0.006077 |
|
|||
|
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006472 |
|
|||
|
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.008091 |
|
|||
|
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.009254 |
|
|||
|
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009254 |
|
|||
|
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024780 |
|
|||
|
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006472 |
|
|||
|
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.008091 |
|
|||
|
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024780 |
|
|||
|
| 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | 0.005736 |
|
|||
|
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008484 |
|
|||
|
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.013823 |
|
|||
|
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.020130 |
|
|||
|
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014324 |
|
|||
|
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007512 |
|
|||
|
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.011774 |
|
|||
|
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.007817 |
|
|||
|
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.007086 |
|
|||
|
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006687 |
|
|||
|
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012148 |
|
|||
|
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.011287 |
|
|||
|
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.007688 |
|
|||
|
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.013058 |
|
|||
|
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008749 |
|
|||
|
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019380 |
|
|||
|
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006751 |
|
|||
|
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.007014 |
|
|||
|
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.009527 |
|
|||
|
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012148 |
|
|||
|
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014324 |
|
|||
|
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.013058 |
|
|||
|
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.011287 |
|
|||
|
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008749 |
|
|||
|
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.007688 |
|
|||
|
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.013823 |
|
|||
|
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007512 |
|
|||
|
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.011774 |
|
|||
|
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.007086 |
|
|||
|
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006687 |
|
|||
|
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006751 |
|
|||
|
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.009527 |
|
|||
|
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.020130 |
|
|||
|
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019380 |
|
|||
|
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.007014 |
|
|||
|
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.007817 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9965
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198027
|
|||
|
|
|||
|
Printed all double excitations greater than 0.005604
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 1471
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.716846
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.0685232347 1.8646120667
|
|||
|
2 0.0994240559 2.7054661838
|
|||
|
3 0.6134349116 16.6924130686
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -108.996350516332541
|
|||
|
@@ 8 2 -108.965449695166654
|
|||
|
@@ 8 3 -108.451438839386597
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 1.8646 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5133 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0851 % / 0.4016 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.2991
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.703118 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.703118 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.014491 |
|
|||
|
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.014491 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9946
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199513
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013953
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.7055 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0379 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1003 % / 0.8617 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1461
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.702188 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.702188 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.022430 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.038975 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.022430 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.038975 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9951
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199036
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019617
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6924 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.0581 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4689 % / 98.4731 %
|
|||
|
|
|||
|
||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 | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 1 | 9 | | 0.028732 |
|
|||
|
| 8 1 | 1 2 | 2 | | -0.096826 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.691549 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.691549 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.020572
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198939
|
|||
|
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= 0.613435
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.077225 2.101394
|
|||
|
2 0.108211 2.944567
|
|||
|
3 0.619266 16.851094
|
|||
|
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= 0.619266
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.076799 2.089815
|
|||
|
2 0.107777 2.932771
|
|||
|
3 0.618953 16.842568
|
|||
|
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= 0.618953
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.076822 2.090428
|
|||
|
2 0.107800 2.933393
|
|||
|
3 0.618970 16.843021
|
|||
|
|
|||
|
Converged root to diff. -0.000017 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -108.445904116656465
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.0904 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5093 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0826 % / 0.4080 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.2410
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.703006 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.703006 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.014549 |
|
|||
|
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.014549 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9944
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199509
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014009
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.9334 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0375 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0978 % / 0.8647 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1440
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.702095 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.702095 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.022213 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.038704 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.022213 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.038704 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9949
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199035
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019621
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.8430 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.0744 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4715 % / 98.4541 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1042
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 5 | 1 1 | 9 | | 0.029125 |
|
|||
|
| 8 1 | 1 2 | 2 | | -0.097534 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.691295 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.691295 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.020731
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198923
|
|||
|
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= 0.107800
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.100491 2.734495
|
|||
|
2 0.132571 3.607437
|
|||
|
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= 0.132571
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.099754 2.714436
|
|||
|
2 0.131777 3.585847
|
|||
|
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= 0.131777
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.099777 2.715078
|
|||
|
2 0.131802 3.586524
|
|||
|
|
|||
|
Converged root to diff. -0.000025 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -108.933071406747359
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.7151 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4941 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0766 % / 0.4293 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.0237
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.702632 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.702632 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.014596 |
|
|||
|
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.014596 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199493
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014225
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.5865 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0408 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0914 % / 0.8678 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1614
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.701804 |
|
|||
|
| 7 2 | 1 1 | 3 | | -0.701804 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.021273 |
|
|||
|
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.037500 |
|
|||
|
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.021273 |
|
|||
|
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.037500 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9944
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199039
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019588
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.099777
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.100725 2.740868
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.100725
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.100698 2.740135
|
|||
|
|
|||
|
Converged root to diff. 0.000027 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -108.964175635611142
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 2.7401 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4934 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0764 % / 0.4302 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.0141
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 3 | 1 1 | 6 | | 0.702613 |
|
|||
|
| 7 2 | 1 1 | 3 | | 0.702613 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.014588 |
|
|||
|
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.014588 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199493
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014235
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.5658815021
|
|||
|
Total MP2 energy: -109.1321319813
|
|||
|
Total CC2 energy: -109.1770770727
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.6228118 | 16.94757 | 136691.380 | 82.85 |
|
|||
|
| ^1Ag | 2 | 0.7598734 | 20.67721 | 166772.924 | 29.33 |
|
|||
|
| ^1Ag | 3 | 0.7957791 | 21.65425 | 174653.330 | 29.27 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.5658174 | 15.39667 | 124182.561 | 95.05 |
|
|||
|
| ^3Ag | 2 | 0.8031311 | 21.85431 | 176266.910 | 52.47 |
|
|||
|
| ^3Ag | 3 | 0.8043461 | 21.88737 | 176533.552 | 46.19 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.4692363 | 12.76857 | 102985.455 | 77.37 |
|
|||
|
| ^1B3u | 2 | 0.9012017 | 24.52295 | 197790.916 | 60.05 |
|
|||
|
| ^1B3u | 3 | 0.9541260 | 25.96309 | 209406.450 | 0.55 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.4027259 | 10.95873 | 88388.113 | 95.03 |
|
|||
|
| ^3B3u | 2 | 0.8678203 | 23.61459 | 190464.534 | 75.43 |
|
|||
|
| ^3B3u | 3 | 0.9539990 | 25.95963 | 209378.580 | 3.94 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.4692367 | 12.76858 | 102985.540 | 77.37 |
|
|||
|
| ^1B2u | 2 | 0.9012017 | 24.52295 | 197790.905 | 60.05 |
|
|||
|
| ^1B2u | 3 | 0.9541260 | 25.96309 | 209406.448 | 0.55 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.4027257 | 10.95873 | 88388.084 | 95.03 |
|
|||
|
| ^3B2u | 2 | 0.8678203 | 23.61459 | 190464.536 | 75.43 |
|
|||
|
| ^3B2u | 3 | 0.9539990 | 25.95963 | 209378.580 | 3.94 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.7957793 | 21.65426 | 174653.365 | 17.49 |
|
|||
|
| ^1B1g | 2 | 0.8024616 | 21.83609 | 176119.967 | 16.62 |
|
|||
|
| ^1B1g | 3 | 0.8629892 | 23.48313 | 189404.233 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.8015748 | 21.81196 | 175925.330 | 44.27 |
|
|||
|
| ^3B1g | 2 | 0.8043457 | 21.88736 | 176533.478 | 46.19 |
|
|||
|
| ^3B1g | 3 | 0.8629881 | 23.48310 | 189403.995 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.2876695 | 7.82789 | 63136.159 | 97.27 |
|
|||
|
| ^1B1u | 2 | 0.3577112 | 9.73382 | 78508.539 | 96.10 |
|
|||
|
| ^1B1u | 3 | 0.5273739 | 14.35057 | 115745.199 | 93.07 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.1566657 | 4.26309 | 34384.151 | 99.40 |
|
|||
|
| ^3B1u | 2 | 0.2092002 | 5.69263 | 45914.135 | 99.37 |
|
|||
|
| ^3B1u | 3 | 0.3532802 | 9.61324 | 77536.046 | 98.62 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.2485032 | 6.76212 | 54540.149 | 94.04 |
|
|||
|
| ^1B2g | 2 | 0.4387888 | 11.94005 | 96303.000 | 97.44 |
|
|||
|
| ^1B2g | 3 | 0.6903142 | 18.78441 | 151506.462 | 80.37 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.2103869 | 5.72492 | 46174.591 | 98.38 |
|
|||
|
| ^3B2g | 2 | 0.3904447 | 10.62454 | 85692.711 | 99.27 |
|
|||
|
| ^3B2g | 3 | 0.6704248 | 18.24319 | 147141.229 | 96.15 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.2485032 | 6.76212 | 54540.149 | 94.04 |
|
|||
|
| ^1B3g | 2 | 0.4387888 | 11.94005 | 96303.000 | 97.44 |
|
|||
|
| ^1B3g | 3 | 0.6903142 | 18.78441 | 151506.462 | 80.37 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.2103869 | 5.72492 | 46174.591 | 98.38 |
|
|||
|
| ^3B3g | 2 | 0.3904447 | 10.62454 | 85692.711 | 99.27 |
|
|||
|
| ^3B3g | 3 | 0.6704248 | 18.24319 | 147141.229 | 96.15 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.2558412 | 6.96179 | 56150.662 | 97.88 |
|
|||
|
| ^1Au | 2 | 0.2876695 | 7.82788 | 63136.152 | 97.27 |
|
|||
|
| ^1Au | 3 | 1.1142668 | 30.32074 | 244553.295 | 86.85 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.2091914 | 5.69239 | 45912.212 | 99.37 |
|
|||
|
| ^3Au | 2 | 0.2499926 | 6.80264 | 54867.025 | 99.16 |
|
|||
|
| ^3Au | 3 | 1.1095431 | 30.19220 | 243516.571 | 96.41 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -108.5542653119
|
|||
|
2 ^1Ag -108.4172037113
|
|||
|
3 ^1Ag -108.3812979400
|
|||
|
1 ^3Ag -108.6112596873
|
|||
|
2 ^3Ag -108.3739459293
|
|||
|
3 ^3Ag -108.3727310170
|
|||
|
1 ^1B3u -108.7078408076
|
|||
|
2 ^1B3u -108.2758753409
|
|||
|
3 ^1B3u -108.2229510716
|
|||
|
1 ^3B3u -108.7743511922
|
|||
|
2 ^3B3u -108.3092567938
|
|||
|
3 ^3B3u -108.2230780567
|
|||
|
1 ^1B2u -108.7078404215
|
|||
|
2 ^1B2u -108.2758753931
|
|||
|
3 ^1B2u -108.2229510840
|
|||
|
1 ^3B2u -108.7743513255
|
|||
|
2 ^3B2u -108.3092567866
|
|||
|
3 ^3B2u -108.2230780580
|
|||
|
1 ^1B1g -108.3812977802
|
|||
|
2 ^1B1g -108.3746154490
|
|||
|
3 ^1B1g -108.3140878831
|
|||
|
1 ^3B1g -108.3755022828
|
|||
|
2 ^3B1g -108.3727313570
|
|||
|
3 ^3B1g -108.3140889672
|
|||
|
1 ^1B1u -108.8894075608
|
|||
|
2 ^1B1u -108.8193658456
|
|||
|
3 ^1B1u -108.6497031373
|
|||
|
1 ^3B1u -109.0204113512
|
|||
|
2 ^3B1u -108.9678768806
|
|||
|
3 ^3B1u -108.8237968513
|
|||
|
1 ^1B2g -108.9285738647
|
|||
|
2 ^1B2g -108.7382883139
|
|||
|
3 ^1B2g -108.4867628347
|
|||
|
1 ^3B2g -108.9666901529
|
|||
|
2 ^3B2g -108.7866323487
|
|||
|
3 ^3B2g -108.5066522960
|
|||
|
1 ^1B3g -108.9285738647
|
|||
|
2 ^1B3g -108.7382883139
|
|||
|
3 ^1B3g -108.4867628347
|
|||
|
1 ^3B3g -108.9666901529
|
|||
|
2 ^3B3g -108.7866323487
|
|||
|
3 ^3B3g -108.5066522960
|
|||
|
1 ^1Au -108.9212358281
|
|||
|
2 ^1Au -108.8894075952
|
|||
|
3 ^1Au -108.0628102634
|
|||
|
1 ^3Au -108.9678856397
|
|||
|
2 ^3Au -108.9270845120
|
|||
|
3 ^3Au -108.0675339262
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.5658815021
|
|||
|
Total RSTAR energy: -109.1770770727
|
|||
|
Total CCSD energy: -109.0186426809
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.2402417 | 6.53731 | 52726.966 | 0.55 |
|
|||
|
| ^1Ag | 2 | 0.3086808 | 8.39963 | 67747.595 | 0.00 |
|
|||
|
| ^1Ag | 3 | 0.3816396 | 10.38494 | 83760.204 | 2.49 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.2394761 | 6.51648 | 52558.937 | 0.08 |
|
|||
|
| ^3Ag | 2 | 0.4273474 | 11.62871 | 93791.908 | 2.29 |
|
|||
|
| ^3Ag | 3 | 0.4360205 | 11.86472 | 95695.444 | 10.17 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.3429060 | 9.33095 | 75259.178 | 16.11 |
|
|||
|
| ^1B3u | 2 | 0.3932470 | 10.70080 | 86307.741 | 0.01 |
|
|||
|
| ^1B3u | 3 | 0.4422526 | 12.03431 | 97063.231 | 5.96 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.3082255 | 8.38724 | 67647.681 | 1.04 |
|
|||
|
| ^3B3u | 2 | 0.3539496 | 9.63146 | 77682.955 | 59.59 |
|
|||
|
| ^3B3u | 3 | 0.3710258 | 10.09613 | 81430.757 | 0.11 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.3429061 | 9.33095 | 75259.191 | 16.11 |
|
|||
|
| ^1B2u | 2 | 0.3932469 | 10.70079 | 86307.727 | 0.01 |
|
|||
|
| ^1B2u | 3 | 0.4422526 | 12.03431 | 97063.226 | 5.96 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.3082255 | 8.38724 | 67647.681 | 1.04 |
|
|||
|
| ^3B2u | 2 | 0.3539493 | 9.63145 | 77682.896 | 59.59 |
|
|||
|
| ^3B2u | 3 | 0.4032740 | 10.97364 | 88508.403 | 76.45 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.3086809 | 8.39964 | 67747.632 | 0.00 |
|
|||
|
| ^1B1g | 2 | 0.3816413 | 10.38499 | 83760.586 | 1.36 |
|
|||
|
| ^1B1g | 3 | 0.3848062 | 10.47111 | 84455.206 | 0.02 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.2394762 | 6.51648 | 52558.940 | 0.08 |
|
|||
|
| ^3B1g | 2 | 0.3003268 | 8.17231 | 65914.121 | 0.27 |
|
|||
|
| ^3B1g | 3 | 0.4056786 | 11.03908 | 89036.152 | 2.98 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.2027508 | 5.51713 | 44498.654 | 95.47 |
|
|||
|
| ^1B1u | 2 | 0.3007303 | 8.18329 | 66002.678 | 95.49 |
|
|||
|
| ^1B1u | 3 | 0.6207099 | 16.89038 | 136230.086 | 87.97 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.0274418 | 0.74673 | 6022.778 | 99.52 |
|
|||
|
| ^3B1u | 2 | 0.1142022 | 3.10760 | 25064.493 | 99.42 |
|
|||
|
| ^3B1u | 3 | 0.2901561 | 7.89555 | 63681.911 | 99.05 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.1944837 | 5.29217 | 42684.228 | 94.52 |
|
|||
|
| ^1B2g | 2 | 0.3515129 | 9.56515 | 77148.167 | 96.15 |
|
|||
|
| ^1B2g | 3 | 0.5787722 | 15.74919 | 127025.816 | 50.95 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.1466986 | 3.99187 | 32196.617 | 98.93 |
|
|||
|
| ^3B2g | 2 | 0.2988547 | 8.13225 | 65591.014 | 99.15 |
|
|||
|
| ^3B2g | 3 | 0.5957253 | 16.21051 | 130746.591 | 80.75 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.1944837 | 5.29217 | 42684.228 | 94.52 |
|
|||
|
| ^1B3g | 2 | 0.3515129 | 9.56515 | 77148.167 | 96.15 |
|
|||
|
| ^1B3g | 3 | 0.5787722 | 15.74919 | 127025.816 | 50.95 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.1466986 | 3.99187 | 32196.617 | 98.93 |
|
|||
|
| ^3B3g | 2 | 0.2988547 | 8.13225 | 65591.014 | 99.15 |
|
|||
|
| ^3B3g | 3 | 0.5957253 | 16.21051 | 130746.591 | 80.75 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.1798172 | 4.89307 | 39465.303 | 97.08 |
|
|||
|
| ^1Au | 2 | 0.2027509 | 5.51713 | 44498.674 | 95.47 |
|
|||
|
| ^1Au | 3 | 0.9003704 | 24.50033 | 197608.468 | 0.53 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.1142016 | 3.10758 | 25064.353 | 99.42 |
|
|||
|
| ^3Au | 2 | 0.1548078 | 4.21253 | 33976.388 | 99.01 |
|
|||
|
| ^3Au | 3 | 0.7168456 | 19.50636 | 157329.421 | 1.51 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -108.7784009452
|
|||
|
2 ^1Ag -108.7099619207
|
|||
|
3 ^1Ag -108.6370031064
|
|||
|
1 ^3Ag -108.7791665434
|
|||
|
2 ^3Ag -108.5912953008
|
|||
|
3 ^3Ag -108.5826221540
|
|||
|
1 ^1B3u -108.6757366323
|
|||
|
2 ^1B3u -108.6253956766
|
|||
|
3 ^1B3u -108.5763900574
|
|||
|
1 ^3B3u -108.7104171663
|
|||
|
2 ^3B3u -108.6646930934
|
|||
|
3 ^3B3u -108.6476168474
|
|||
|
1 ^1B2u -108.6757365724
|
|||
|
2 ^1B2u -108.6253957384
|
|||
|
3 ^1B2u -108.5763900766
|
|||
|
1 ^3B2u -108.7104171634
|
|||
|
2 ^3B2u -108.6646933611
|
|||
|
3 ^3B2u -108.6153687203
|
|||
|
1 ^1B1g -108.7099617551
|
|||
|
2 ^1B1g -108.6370013670
|
|||
|
3 ^1B1g -108.6338364449
|
|||
|
1 ^3B1g -108.7791665267
|
|||
|
2 ^3B1g -108.7183158450
|
|||
|
3 ^3B1g -108.6129641190
|
|||
|
1 ^1B1u -108.8158918927
|
|||
|
2 ^1B1u -108.7179123490
|
|||
|
3 ^1B1u -108.3979327327
|
|||
|
1 ^3B1u -108.9912008860
|
|||
|
2 ^3B1u -108.9044404467
|
|||
|
3 ^3B1u -108.7284865422
|
|||
|
1 ^1B2g -108.8241590251
|
|||
|
2 ^1B2g -108.6671297665
|
|||
|
3 ^1B2g -108.4398704735
|
|||
|
1 ^3B2g -108.8719440962
|
|||
|
2 ^3B2g -108.7197880303
|
|||
|
3 ^3B2g -108.4229173753
|
|||
|
1 ^1B3g -108.8241590251
|
|||
|
2 ^1B3g -108.6671297665
|
|||
|
3 ^1B3g -108.4398704735
|
|||
|
1 ^3B3g -108.8719440962
|
|||
|
2 ^3B3g -108.7197880303
|
|||
|
3 ^3B3g -108.4229173753
|
|||
|
1 ^1Au -108.8388255295
|
|||
|
2 ^1Au -108.8158918025
|
|||
|
3 ^1Au -108.1182722420
|
|||
|
1 ^3Au -108.9044410857
|
|||
|
2 ^3Au -108.8638348647
|
|||
|
3 ^3Au -108.3017970888
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -108.5658815021
|
|||
|
Total RSTAR energy: -109.0186426809
|
|||
|
Total CC3 energy: -109.0648737510
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.1955609 | 5.32148 | 42920.667 | 0.42 |
|
|||
|
| ^1Ag | 2 | 0.2724649 | 7.41415 | 59799.133 | 0.00 |
|
|||
|
| ^1Ag | 3 | 0.3272572 | 8.90512 | 71824.660 | 0.56 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.1983008 | 5.39604 | 43522.005 | 0.09 |
|
|||
|
| ^3Ag | 2 | 0.3677380 | 10.00666 | 80709.151 | 1.01 |
|
|||
|
| ^3Ag | 3 | 0.3687256 | 10.03353 | 80925.905 | 8.03 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.2804627 | 7.63178 | 61554.447 | 8.32 |
|
|||
|
| ^1B3u | 2 | 0.3335186 | 9.07550 | 73198.869 | 0.01 |
|
|||
|
| ^1B3u | 3 | 0.3786914 | 10.30472 | 83113.155 | 1.18 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.2426320 | 6.60235 | 53251.573 | 1.31 |
|
|||
|
| ^3B3u | 2 | 0.2900892 | 7.89373 | 63667.225 | 19.93 |
|
|||
|
| ^3B3u | 3 | 0.3116165 | 8.47952 | 68391.922 | 0.09 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.2804627 | 7.63178 | 61554.447 | 8.32 |
|
|||
|
| ^1B2u | 2 | 0.3335186 | 9.07550 | 73198.869 | 0.01 |
|
|||
|
| ^1B2u | 3 | 0.3786914 | 10.30472 | 83113.155 | 1.18 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.2426320 | 6.60235 | 53251.573 | 1.31 |
|
|||
|
| ^3B2u | 2 | 0.2900885 | 7.89371 | 63667.070 | 19.93 |
|
|||
|
| ^3B2u | 3 | 0.3116210 | 8.47964 | 68392.893 | 0.09 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.2724635 | 7.41411 | 59798.824 | 0.00 |
|
|||
|
| ^1B1g | 2 | 0.3272586 | 8.90516 | 71824.954 | 0.29 |
|
|||
|
| ^1B1g | 3 | 0.3390319 | 9.22553 | 74408.900 | 0.50 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.1983000 | 5.39602 | 43521.823 | 0.09 |
|
|||
|
| ^3B1g | 2 | 0.2499501 | 6.80149 | 54857.705 | 0.24 |
|
|||
|
| ^3B1g | 3 | 0.3564207 | 9.69870 | 78225.304 | 1.28 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.1647564 | 4.48325 | 36159.844 | 96.52 |
|
|||
|
| ^1B1u | 2 | 0.2124139 | 5.78008 | 46619.469 | 96.76 |
|
|||
|
| ^1B1u | 3 | 0.4657716 | 12.67429 | 102225.057 | 91.56 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.0365878 | 0.99561 | 8030.102 | 99.49 |
|
|||
|
| ^3B1u | 2 | 0.1007010 | 2.74021 | 22101.316 | 99.49 |
|
|||
|
| ^3B1u | 3 | 0.2792536 | 7.59888 | 61289.075 | 99.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.1756022 | 4.77838 | 38540.219 | 95.00 |
|
|||
|
| ^1B2g | 2 | 0.3224751 | 8.77499 | 70775.094 | 96.29 |
|
|||
|
| ^1B2g | 3 | 0.5152363 | 14.02029 | 113081.290 | 35.34 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.1340593 | 3.64794 | 29422.616 | 98.98 |
|
|||
|
| ^3B2g | 2 | 0.2794812 | 7.60507 | 61339.029 | 99.16 |
|
|||
|
| ^3B2g | 3 | 0.5210218 | 14.17772 | 114351.060 | 17.90 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.1756022 | 4.77838 | 38540.219 | 95.00 |
|
|||
|
| ^1B3g | 2 | 0.3224751 | 8.77499 | 70775.094 | 96.29 |
|
|||
|
| ^1B3g | 3 | 0.5152363 | 14.02029 | 113081.290 | 35.34 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.1340593 | 3.64794 | 29422.616 | 98.98 |
|
|||
|
| ^3B3g | 2 | 0.2794812 | 7.60507 | 61339.029 | 99.16 |
|
|||
|
| ^3B3g | 3 | 0.5210218 | 14.17772 | 114351.060 | 17.90 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.1448151 | 3.94062 | 31783.242 | 98.04 |
|
|||
|
| ^1Au | 2 | 0.1647530 | 4.48316 | 36159.111 | 96.52 |
|
|||
|
| ^1Au | 3 | 0.7508675 | 20.43215 | 164796.375 | 0.54 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.1006981 | 2.74014 | 22100.682 | 99.49 |
|
|||
|
| ^3Au | 2 | 0.1318023 | 3.58652 | 28927.271 | 99.04 |
|
|||
|
| ^3Au | 3 | 0.6189696 | 16.84302 | 135848.131 | 1.07 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -108.8693128021
|
|||
|
2 ^1Ag -108.7924088501
|
|||
|
3 ^1Ag -108.7376165161
|
|||
|
1 ^3Ag -108.8665729054
|
|||
|
2 ^3Ag -108.6971357973
|
|||
|
3 ^3Ag -108.6961481927
|
|||
|
1 ^1B3u -108.7844110502
|
|||
|
2 ^1B3u -108.7313551617
|
|||
|
3 ^1B3u -108.6861823513
|
|||
|
1 ^3B3u -108.8222417303
|
|||
|
2 ^3B3u -108.7747845286
|
|||
|
3 ^3B3u -108.7532572242
|
|||
|
1 ^1B2u -108.7844110502
|
|||
|
2 ^1B2u -108.7313551617
|
|||
|
3 ^1B2u -108.6861823513
|
|||
|
1 ^3B2u -108.8222417277
|
|||
|
2 ^3B2u -108.7747852329
|
|||
|
3 ^3B2u -108.7532528005
|
|||
|
1 ^1B1g -108.7924102576
|
|||
|
2 ^1B1g -108.7376151799
|
|||
|
3 ^1B1g -108.7258418553
|
|||
|
1 ^3B1g -108.8665737345
|
|||
|
2 ^3B1g -108.8149236554
|
|||
|
3 ^3B1g -108.7084530385
|
|||
|
1 ^1B1u -108.9001173773
|
|||
|
2 ^1B1u -108.8524598196
|
|||
|
3 ^1B1u -108.5991021137
|
|||
|
1 ^3B1u -109.0282859122
|
|||
|
2 ^3B1u -108.9641727462
|
|||
|
3 ^3B1u -108.7856201769
|
|||
|
1 ^1B2g -108.8892715908
|
|||
|
2 ^1B2g -108.7423986934
|
|||
|
3 ^1B2g -108.5496374784
|
|||
|
1 ^3B2g -108.9308144487
|
|||
|
2 ^3B2g -108.7853925702
|
|||
|
3 ^3B2g -108.5438519807
|
|||
|
1 ^1B3g -108.8892715908
|
|||
|
2 ^1B3g -108.7423986934
|
|||
|
3 ^1B3g -108.5496374784
|
|||
|
1 ^3B3g -108.9308144487
|
|||
|
2 ^3B3g -108.7853925702
|
|||
|
3 ^3B3g -108.5438519807
|
|||
|
1 ^1Au -108.9200586425
|
|||
|
2 ^1Au -108.9001207174
|
|||
|
3 ^1Au -108.3140062132
|
|||
|
1 ^3Au -108.9641756356
|
|||
|
2 ^3Au -108.9330714067
|
|||
|
3 ^3Au -108.4459041167
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 1606.023 333.978
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 09:20:03 2019
|
|||
|
Host name : nazare090.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 26 minutes 46 seconds
|
|||
|
Total wall time used in DALTON: 5 minutes 34 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 09:20:03 2019
|
|||
|
Host name : nazare090.cluster
|