15836 lines
633 KiB
Plaintext
15836 lines
633 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 10:05:58 2019
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Host name : nazare070.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
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| ibraries_2018.3.222/linux/bin/intel64/icc
|
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C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
|
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C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVTZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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F 0.00000000 0.0000000000 1.200
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 9.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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9 : 0.00000000 0.00000000 0.60000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
|
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
|
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|
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
|
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Reflection in the xz-plane
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Reflection in the xy-plane
|
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* Group multiplication table
|
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| E C2z C2y C2x i Oxy Oxz Oyz
|
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
|
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
|
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|
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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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|
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|
F _1 18.998403
|
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|
F _2 18.998403
|
|||
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|
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|
Total mass: 37.996806 amu
|
|||
|
Natural abundance: 100.000 %
|
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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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|
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Atoms and basis sets
|
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|
--------------------
|
|||
|
|
|||
|
Number of atom types : 1
|
|||
|
Total number of atoms: 2
|
|||
|
|
|||
|
Basis set used is "cc-pVTZ" from the basis set library.
|
|||
|
|
|||
|
label atoms charge prim cont basis
|
|||
|
----------------------------------------------------------------------
|
|||
|
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 18.0000 94 70
|
|||
|
----------------------------------------------------------------------
|
|||
|
Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
|||
|
|
|||
|
Threshold for neglecting AO integrals: 1.00D-12
|
|||
|
|
|||
|
|
|||
|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.6000000000
|
|||
|
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6000000000
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 F z [ 3 - 6 ]/2
|
|||
|
|
|||
|
Symmetry B3u ( 2)
|
|||
|
|
|||
|
2 F x [ 1 + 4 ]/2
|
|||
|
|
|||
|
Symmetry B2u ( 3)
|
|||
|
|
|||
|
3 F y [ 2 + 5 ]/2
|
|||
|
|
|||
|
Symmetry B1u ( 5)
|
|||
|
|
|||
|
4 F z [ 3 + 6 ]/2
|
|||
|
|
|||
|
Symmetry B2g ( 6)
|
|||
|
|
|||
|
5 F x [ 1 - 4 ]/2
|
|||
|
|
|||
|
Symmetry B3g ( 7)
|
|||
|
|
|||
|
6 F y [ 2 - 5 ]/2
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
F _1 F _2
|
|||
|
------ ------
|
|||
|
F _1: 0.000000
|
|||
|
F _2: 0.635013 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
|
|||
|
between atoms 2 and 1, "F _2" and "F _1".
|
|||
|
|
|||
|
Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
|
|||
|
|
|||
|
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
|||
|
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
|||
|
@ WARNING: but "Angstrom" was not specified in .mol file
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: F _2 F _1 0.635013
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 3.830468 0.000000 1.000000 0.000000
|
|||
|
IC 3.830468 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 131936.62 MHz ( 4.400932 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 67.500000000000 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
|||
|
|
|||
|
|
|||
|
Symmetry Ag ( 1)
|
|||
|
|
|||
|
1 F s 1 + 2
|
|||
|
2 F s 3 + 4
|
|||
|
3 F s 5 + 6
|
|||
|
4 F s 7 + 8
|
|||
|
5 F pz 13 - 14
|
|||
|
6 F pz 19 - 20
|
|||
|
7 F pz 25 - 26
|
|||
|
8 F dxx 27 + 28
|
|||
|
9 F dyy 33 + 34
|
|||
|
10 F dzz 37 + 38
|
|||
|
11 F dxx 39 + 40
|
|||
|
12 F dyy 45 + 46
|
|||
|
13 F dzz 49 + 50
|
|||
|
14 F fxxz 55 - 56
|
|||
|
15 F fyyz 65 - 66
|
|||
|
16 F fzzz 69 - 70
|
|||
|
|
|||
|
|
|||
|
Symmetry B3u( 2)
|
|||
|
|
|||
|
17 F px 9 + 10
|
|||
|
18 F px 15 + 16
|
|||
|
19 F px 21 + 22
|
|||
|
20 F dxz 31 - 32
|
|||
|
21 F dxz 43 - 44
|
|||
|
22 F fxxx 51 + 52
|
|||
|
23 F fxyy 57 + 58
|
|||
|
24 F fxzz 61 + 62
|
|||
|
|
|||
|
|
|||
|
Symmetry B2u( 3)
|
|||
|
|
|||
|
25 F py 11 + 12
|
|||
|
26 F py 17 + 18
|
|||
|
27 F py 23 + 24
|
|||
|
28 F dyz 35 - 36
|
|||
|
29 F dyz 47 - 48
|
|||
|
30 F fxxy 53 + 54
|
|||
|
31 F fyyy 63 + 64
|
|||
|
32 F fyzz 67 + 68
|
|||
|
|
|||
|
|
|||
|
Symmetry B1g( 4)
|
|||
|
|
|||
|
33 F dxy 29 + 30
|
|||
|
34 F dxy 41 + 42
|
|||
|
35 F fxyz 59 - 60
|
|||
|
|
|||
|
|
|||
|
Symmetry B1u( 5)
|
|||
|
|
|||
|
36 F s 1 - 2
|
|||
|
37 F s 3 - 4
|
|||
|
38 F s 5 - 6
|
|||
|
39 F s 7 - 8
|
|||
|
40 F pz 13 + 14
|
|||
|
41 F pz 19 + 20
|
|||
|
42 F pz 25 + 26
|
|||
|
43 F dxx 27 - 28
|
|||
|
44 F dyy 33 - 34
|
|||
|
45 F dzz 37 - 38
|
|||
|
46 F dxx 39 - 40
|
|||
|
47 F dyy 45 - 46
|
|||
|
48 F dzz 49 - 50
|
|||
|
49 F fxxz 55 + 56
|
|||
|
50 F fyyz 65 + 66
|
|||
|
51 F fzzz 69 + 70
|
|||
|
|
|||
|
|
|||
|
Symmetry B2g( 6)
|
|||
|
|
|||
|
52 F px 9 - 10
|
|||
|
53 F px 15 - 16
|
|||
|
54 F px 21 - 22
|
|||
|
55 F dxz 31 + 32
|
|||
|
56 F dxz 43 + 44
|
|||
|
57 F fxxx 51 - 52
|
|||
|
58 F fxyy 57 - 58
|
|||
|
59 F fxzz 61 - 62
|
|||
|
|
|||
|
|
|||
|
Symmetry B3g( 7)
|
|||
|
|
|||
|
60 F py 11 - 12
|
|||
|
61 F py 17 - 18
|
|||
|
62 F py 23 - 24
|
|||
|
63 F dyz 35 + 36
|
|||
|
64 F dyz 47 + 48
|
|||
|
65 F fxxy 53 - 54
|
|||
|
66 F fyyy 63 - 64
|
|||
|
67 F fyzz 67 - 68
|
|||
|
|
|||
|
|
|||
|
Symmetry Au ( 8)
|
|||
|
|
|||
|
68 F dxy 29 - 30
|
|||
|
69 F dxy 41 - 42
|
|||
|
70 F fxyz 59 + 60
|
|||
|
|
|||
|
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
|||
|
|
|||
|
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| Starting in Integral Section (HERMIT) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***************************************************************************************
|
|||
|
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
|||
|
***************************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*************************************************************************
|
|||
|
****************** Output from HERMIT input processing ******************
|
|||
|
*************************************************************************
|
|||
|
|
|||
|
|
|||
|
Default print level: 1
|
|||
|
|
|||
|
* Nuclear model: Point charge
|
|||
|
|
|||
|
Calculation of one- and two-electron Hamiltonian integrals.
|
|||
|
|
|||
|
The following one-electron property integrals are calculated as requested:
|
|||
|
- overlap integrals
|
|||
|
- dipole length integrals
|
|||
|
- Geometrical derivatives of overlap integrals
|
|||
|
- Geometrical derivatives of one-electron Hamiltonian integrals
|
|||
|
|
|||
|
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
|
|||
|
|
|||
|
************************************************************************
|
|||
|
************************** Output from HERINT **************************
|
|||
|
************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Nuclear contribution to dipole moments
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
All dipole components are zero by symmetry
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
|
|||
|
HERMIT - Megabytes written: 4.644
|
|||
|
|
|||
|
Time used in TWOINT is 0.32 seconds
|
|||
|
Total CPU time used in HERMIT: 0.34 seconds
|
|||
|
Total wall time used in HERMIT: 0.09 seconds
|
|||
|
|
|||
|
|
|||
|
.----------------------------------.
|
|||
|
| End of Integral Section (HERMIT) |
|
|||
|
`----------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.--------------------------------------------.
|
|||
|
| Starting in Wave Function Section (SIRIUS) |
|
|||
|
`--------------------------------------------'
|
|||
|
|
|||
|
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
|||
|
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
|||
|
|
|||
|
*** Output from Huckel module :
|
|||
|
|
|||
|
Using EWMO model: F
|
|||
|
Using EHT model: T
|
|||
|
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 1
|
|||
|
-26.603910 -2.313174 -0.553346
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 2
|
|||
|
-1.010357
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 3
|
|||
|
-1.010357
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 5
|
|||
|
-26.486882 -1.226376 -0.186712
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 6
|
|||
|
-0.449643
|
|||
|
|
|||
|
Huckel EHT eigenvalues for symmetry : 7
|
|||
|
-0.449643
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 10:05:58 2019
|
|||
|
Host name : nazare070.cluster
|
|||
|
|
|||
|
Title lines from ".mol" input file:
|
|||
|
N2/Scan
|
|||
|
Dalton Run w/o symmetry
|
|||
|
|
|||
|
Print level on unit LUPRI = 2 is 0
|
|||
|
Print level on unit LUW4 = 2 is 5
|
|||
|
|
|||
|
@ (Integral direct) CC calculation.
|
|||
|
|
|||
|
@ This is a combination run starting with
|
|||
|
@ a restricted, closed shell Hartree-Fock calculation
|
|||
|
|
|||
|
|
|||
|
Initial molecular orbitals are obtained according to
|
|||
|
".MOSTART EHT " input option
|
|||
|
|
|||
|
Wave function specification
|
|||
|
============================
|
|||
|
|
|||
|
For the specification of the Coupled Cluster: see later.
|
|||
|
|
|||
|
@ Wave function type --- CC ---
|
|||
|
@ Number of closed shell electrons 18
|
|||
|
@ Number of electrons in active shells 0
|
|||
|
@ Total charge of the molecule 0
|
|||
|
|
|||
|
@ Spin multiplicity and 2 M_S 1 0
|
|||
|
@ Total number of symmetries 8 (point group: D2h)
|
|||
|
@ Reference state symmetry 1 (irrep name : Ag )
|
|||
|
|
|||
|
Orbital specifications
|
|||
|
======================
|
|||
|
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
|||
|
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
|||
|
--- | --- --- --- --- --- --- --- ---
|
|||
|
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
|
|||
|
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
|
|||
|
|
|||
|
Maximum number of Fock iterations 0
|
|||
|
Maximum number of DIIS iterations 60
|
|||
|
Maximum number of QC-SCF iterations 60
|
|||
|
Threshold for SCF convergence 1.00D-06
|
|||
|
|
|||
|
|
|||
|
Changes of defaults for CC:
|
|||
|
---------------------------
|
|||
|
|
|||
|
|
|||
|
-Iterative triple excitations included
|
|||
|
-Excitation energies calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***********************************************
|
|||
|
***** DIIS acceleration of SCF iterations *****
|
|||
|
***********************************************
|
|||
|
|
|||
|
C1-DIIS algorithm; max error vectors = 8
|
|||
|
|
|||
|
Automatic occupation of symmetries with 18 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
@ 1 -193.774493049 7.88D+00 -1.94D+02 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.930131
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -195.327029154 2.17D+00 -1.55D+00 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.917357
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -195.475041133 8.14D-01 -1.48D-01 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.940671
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -195.493889555 1.01D-01 -1.88D-02 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.933777
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -195.494714878 2.16D-02 -8.25D-04 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.934316
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -195.494741770 2.48D-03 -2.69D-05 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.934178
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -195.494742131 4.72D-04 -3.61D-07 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.934192
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -195.494742137 1.93D-05 -6.29D-09 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.934188
|
|||
|
@ MULPOP F _1 -0.00; F _2 -0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -195.494742137 1.48D-06 -1.31D-11 3 1 1 0 2 1 1 0
|
|||
|
Virial theorem: -V/T = 1.934188
|
|||
|
@ MULPOP F _1 0.00; F _2 0.00;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 10 -195.494742137 3.20D-07 -1.14D-13 3 1 1 0 2 1 1 0
|
|||
|
|
|||
|
@ *** DIIS converged in 10 iterations !
|
|||
|
@ Converged SCF energy, gradient: -195.494742137390 3.20D-07
|
|||
|
- total time used in SIRFCK : 0.00 seconds
|
|||
|
|
|||
|
|
|||
|
*** SCF orbital energy analysis ***
|
|||
|
|
|||
|
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
|||
|
|
|||
|
Number of electrons : 18
|
|||
|
Orbital occupations : 3 1 1 0 2 1 1 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 Ag -26.53893689 -3.05650479 -1.19556725 0.69433096 0.75988665
|
|||
|
1.73932368 2.46961320 3.32002450 5.44318618 6.70837663
|
|||
|
7.28957423 8.62420563 9.81026673 14.12202643 16.16019620
|
|||
|
22.42943325
|
|||
|
|
|||
|
2 B3u -1.55669778 0.64169820 2.52832525 3.47618752 6.50816170
|
|||
|
7.50085889 8.51093198 10.21718044
|
|||
|
|
|||
|
3 B2u -1.55669778 0.64169820 2.52832525 3.47618752 6.50816170
|
|||
|
7.50085889 8.51093198 10.21718044
|
|||
|
|
|||
|
4 B1g 1.73932368 6.70837663 8.62420563
|
|||
|
|
|||
|
5 B1u -26.49326726 -1.22356232 0.56974586 1.48913310 2.31572173
|
|||
|
2.75464840 3.77472379 4.92438104 8.57615966 8.57697385
|
|||
|
9.63639396 10.47701791 10.71659177 19.01852184 22.45875641
|
|||
|
87.54051487
|
|||
|
|
|||
|
6 B2g -0.20684836 1.02950359 3.29959835 5.10481728 8.03026423
|
|||
|
8.03179285 10.00178066 14.40451658
|
|||
|
|
|||
|
7 B3g -0.20684836 1.02950359 3.29959835 5.10481728 8.03026423
|
|||
|
8.03179285 10.00178066 14.40451658
|
|||
|
|
|||
|
8 Au 2.75464840 8.57615966 10.47701791
|
|||
|
|
|||
|
E(LUMO) : 0.56974586 au (symmetry 5)
|
|||
|
- E(HOMO) : -0.20684836 au (symmetry 7)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.77659421 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.152 0.030
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -195.494742137390
|
|||
|
@ Nuclear repulsion: 67.500000000000
|
|||
|
@ Electronic energy: -262.994742137390
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000319541
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 10:05:58 2019
|
|||
|
Host name : nazare070.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 9Oct19 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (Ag )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :s 0.7014 -0.0633 0.0289 -0.0642 -0.0145 -0.0000 0.1218
|
|||
|
2 F :s -0.0076 0.5857 0.3349 0.0685 -0.1251 -0.0000 0.7604
|
|||
|
3 F :s 0.0089 -0.0175 -0.0130 0.4474 -0.2333 0.0000 -0.8191
|
|||
|
4 F :s -0.0006 -0.1569 0.1428 -1.8036 0.2148 0.0000 0.7653
|
|||
|
5 F :pz -0.0162 -0.5840 0.7572 0.1982 0.1646 -0.0000 -0.3804
|
|||
|
6 F :pz 0.0102 0.2008 -0.1413 0.2518 0.3054 0.0000 0.9251
|
|||
|
7 F :pz 0.0064 0.1830 -0.1647 -0.2274 -1.6494 -0.0000 -1.1317
|
|||
|
8 F :dxx 0.0002 -0.0069 0.0069 0.0491 -0.0065 -0.0061 -0.0831
|
|||
|
9 F :dyy 0.0002 -0.0069 0.0069 0.0491 -0.0065 0.0061 -0.0831
|
|||
|
10 F :dzz 0.0014 0.0227 -0.0186 0.0476 -0.0326 0.0000 -0.0464
|
|||
|
11 F :dxx 0.0020 -0.0157 0.0054 0.3223 -0.1301 -0.2811 -0.6296
|
|||
|
12 F :dyy 0.0020 -0.0157 0.0054 0.3223 -0.1301 0.2811 -0.6296
|
|||
|
13 F :dzz -0.0004 -0.0069 -0.0098 0.4002 -0.0295 0.0000 0.1654
|
|||
|
14 F :fxxz 0.0000 -0.0032 0.0001 -0.0172 -0.0226 0.0042 -0.0284
|
|||
|
15 F :fyyz 0.0000 -0.0032 0.0001 -0.0172 -0.0226 -0.0042 -0.0284
|
|||
|
16 F :fzzz 0.0002 -0.0092 0.0048 -0.0249 -0.0428 0.0000 -0.1207
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13
|
|||
|
1 F :s -0.5853 0.4024 0.0000 0.4638 -0.0000 1.0066
|
|||
|
2 F :s -2.6030 1.6313 -0.0000 1.6118 -0.0000 3.0351
|
|||
|
3 F :s 0.4797 0.4909 -0.0000 -1.3534 -0.0000 -1.9108
|
|||
|
4 F :s -0.4038 -1.0489 0.0000 -0.2574 0.0000 -0.1523
|
|||
|
5 F :pz -1.0132 -1.5965 0.0000 0.4853 -0.0000 0.4008
|
|||
|
6 F :pz 1.7045 3.5328 -0.0000 1.2527 -0.0000 -4.1733
|
|||
|
7 F :pz -0.1353 0.7822 0.0000 -0.8812 -0.0000 -0.0539
|
|||
|
8 F :dxx 0.0924 -0.0003 0.1523 0.0276 -0.3743 -0.1603
|
|||
|
9 F :dyy 0.0924 -0.0003 -0.1523 0.0276 0.3743 -0.1603
|
|||
|
10 F :dzz 0.1084 0.0784 -0.0000 -0.3618 -0.0000 -0.5096
|
|||
|
11 F :dxx 0.5106 0.3415 -0.1306 -0.3920 0.1362 -0.6879
|
|||
|
12 F :dyy 0.5106 0.3415 0.1306 -0.3920 -0.1362 -0.6879
|
|||
|
13 F :dzz 0.8713 -0.9219 0.0000 0.2875 0.0000 0.2077
|
|||
|
14 F :fxxz -0.1118 -0.1302 -0.2588 -0.1494 -0.1648 0.6173
|
|||
|
15 F :fyyz -0.1118 -0.1302 0.2588 -0.1494 0.1648 0.6173
|
|||
|
16 F :fzzz -0.1868 -0.2809 0.0000 -0.4424 0.0000 0.4666
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B3u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :px 0.7675 -0.1492 -0.1446 -2.1725 0.0000 -0.7487 0.2282
|
|||
|
2 F :px -0.0856 -0.6576 0.8665 3.5618 0.0000 0.9552 2.8836
|
|||
|
3 F :px -0.1816 0.7725 -0.1834 0.2059 -0.0000 0.1534 -0.4382
|
|||
|
4 F :dxz -0.0369 0.0287 0.0141 0.0399 0.0000 -0.6686 -0.0690
|
|||
|
5 F :dxz -0.0298 0.0188 0.7505 -0.1243 -0.0000 0.4372 -0.0175
|
|||
|
6 F :fxxx -0.0002 0.0514 -0.0391 -0.2630 -0.1290 -0.0775 -0.5261
|
|||
|
7 F :fxyy -0.0002 0.0514 -0.0391 -0.2630 0.3871 -0.0775 -0.5261
|
|||
|
8 F :fxzz 0.0104 0.0469 -0.0552 -0.3126 -0.0000 0.0341 -0.4863
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :px 1.2116
|
|||
|
2 F :px -1.2115
|
|||
|
3 F :px -0.3624
|
|||
|
4 F :dxz -0.4581
|
|||
|
5 F :dxz 0.5272
|
|||
|
6 F :fxxx 0.2629
|
|||
|
7 F :fxyy 0.2629
|
|||
|
8 F :fxzz -0.4923
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :py 0.7675 -0.1492 -0.1446 -2.1725 0.0000 -0.7487 0.2282
|
|||
|
2 F :py -0.0856 -0.6576 0.8665 3.5618 -0.0000 0.9552 2.8836
|
|||
|
3 F :py -0.1816 0.7725 -0.1834 0.2059 -0.0000 0.1534 -0.4382
|
|||
|
4 F :dyz -0.0369 0.0287 0.0141 0.0399 -0.0000 -0.6686 -0.0690
|
|||
|
5 F :dyz -0.0298 0.0188 0.7505 -0.1243 0.0000 0.4372 -0.0175
|
|||
|
6 F :fxxy -0.0002 0.0514 -0.0391 -0.2630 0.3871 -0.0775 -0.5261
|
|||
|
7 F :fyyy -0.0002 0.0514 -0.0391 -0.2630 -0.1290 -0.0775 -0.5261
|
|||
|
8 F :fyzz 0.0104 0.0469 -0.0552 -0.3126 0.0000 0.0341 -0.4863
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :py 1.2116
|
|||
|
2 F :py -1.2115
|
|||
|
3 F :py -0.3624
|
|||
|
4 F :dyz -0.4581
|
|||
|
5 F :dyz 0.5272
|
|||
|
6 F :fxxy 0.2629
|
|||
|
7 F :fyyy 0.2629
|
|||
|
8 F :fyzz -0.4923
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (B1g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 F :dxy 0.0121 -0.3045 0.7486
|
|||
|
2 F :dxy 0.5623 0.2613 -0.2724
|
|||
|
3 F :fxyz -0.0084 0.5177 0.3296
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 5 (B1u)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :s 0.7042 0.0012 -0.0481 0.0624 -0.0717 -0.0000 -0.1727
|
|||
|
2 F :s -0.0083 0.6172 -0.4027 -0.0238 0.1241 -0.0000 -1.0712
|
|||
|
3 F :s 0.0072 -0.0101 0.1733 -0.7972 0.1243 0.0000 1.7769
|
|||
|
4 F :s -0.0020 0.2577 -11.2542 21.9966 -7.2785 -0.0000 -16.8400
|
|||
|
5 F :pz -0.0179 0.3857 -0.0721 -0.1789 -0.1811 -0.0000 -0.9733
|
|||
|
6 F :pz 0.0136 -0.0300 0.2135 -1.5230 -0.2508 0.0000 0.9761
|
|||
|
7 F :pz 0.0064 -0.1059 4.0226 -5.5155 2.2098 0.0000 3.9888
|
|||
|
8 F :dxx 0.0001 0.0032 0.0134 -0.0763 0.0291 0.0028 0.1681
|
|||
|
9 F :dyy 0.0001 0.0032 0.0134 -0.0763 0.0291 -0.0028 0.1681
|
|||
|
10 F :dzz 0.0025 -0.0059 0.0230 -0.0419 0.0051 0.0000 0.0977
|
|||
|
11 F :dxx 0.0009 0.0060 0.2119 -0.7447 0.4025 -0.5449 1.5319
|
|||
|
12 F :dyy 0.0009 0.0060 0.2119 -0.7447 0.4025 0.5449 1.5319
|
|||
|
13 F :dzz 0.0011 -0.0156 0.0631 -0.5083 -0.2918 0.0000 1.4361
|
|||
|
14 F :fxxz -0.0003 0.0001 0.0102 0.0510 0.0507 0.0308 -0.0864
|
|||
|
15 F :fyyz -0.0003 0.0001 0.0102 0.0510 0.0507 -0.0308 -0.0864
|
|||
|
16 F :fzzz -0.0010 0.0023 0.0148 0.0288 0.0609 -0.0000 -0.0659
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 F :s -0.3259 -0.0000 -0.1794 0.0540 -0.0000
|
|||
|
2 F :s -1.8169 -0.0000 -0.1200 0.2855 -0.0000
|
|||
|
3 F :s 0.5984 -0.0000 3.3049 -0.6669 0.0000
|
|||
|
4 F :s -7.3658 0.0000 -8.0854 -2.9490 -0.0000
|
|||
|
5 F :pz 1.9964 -0.0000 0.7118 0.7683 0.0000
|
|||
|
6 F :pz -1.9207 0.0000 -2.3915 0.2768 -0.0000
|
|||
|
7 F :pz 1.3630 -0.0000 1.2099 0.4592 -0.0000
|
|||
|
8 F :dxx 0.0033 -0.3039 0.3340 -0.0860 -0.3203
|
|||
|
9 F :dyy 0.0033 0.3039 0.3340 -0.0860 0.3203
|
|||
|
10 F :dzz 0.2510 0.0000 0.2376 0.0240 0.0000
|
|||
|
11 F :dxx 0.8537 0.4358 1.2269 0.2869 -0.1576
|
|||
|
12 F :dyy 0.8537 -0.4358 1.2269 0.2869 0.1576
|
|||
|
13 F :dzz 0.2626 -0.0000 1.9719 -0.2236 0.0000
|
|||
|
14 F :fxxz 0.2029 -0.3475 -0.1830 -0.4987 0.5430
|
|||
|
15 F :fyyz 0.2029 0.3475 -0.1830 -0.4987 -0.5430
|
|||
|
16 F :fzzz 0.1171 -0.0000 -0.2694 0.1835 0.0000
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 6 (B2g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :px 0.7563 -0.3527 -0.9289 2.8239 0.0000 0.4315 -1.0345
|
|||
|
2 F :px 0.0755 -0.5358 -1.5186 -7.6676 -0.0000 0.8297 8.2521
|
|||
|
3 F :px 0.4566 2.1892 -1.0078 -0.5709 -0.0000 0.6994 -0.1616
|
|||
|
4 F :dxz 0.0115 -0.0110 0.0743 0.0938 0.0000 0.0819 -0.1173
|
|||
|
5 F :dxz -0.0091 -0.2997 2.5094 2.3798 0.0000 -2.0060 -2.1631
|
|||
|
6 F :fxxx 0.0019 0.0427 -0.0266 0.3359 -0.1668 0.1044 -0.7966
|
|||
|
7 F :fxyy 0.0019 0.0427 -0.0266 0.3359 0.5005 0.1044 -0.7966
|
|||
|
8 F :fxzz 0.0013 0.0816 -0.2291 0.1471 -0.0000 0.8758 -0.2229
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :px 1.2986
|
|||
|
2 F :px 0.0689
|
|||
|
3 F :px 0.0543
|
|||
|
4 F :dxz -1.4829
|
|||
|
5 F :dxz -1.3923
|
|||
|
6 F :fxxx 0.1042
|
|||
|
7 F :fxyy 0.1042
|
|||
|
8 F :fxzz 1.0315
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 7 (B3g)
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 F :py 0.7563 -0.3527 -0.9289 2.8239 0.0000 0.4315 -1.0345
|
|||
|
2 F :py 0.0755 -0.5358 -1.5186 -7.6676 -0.0000 0.8297 8.2521
|
|||
|
3 F :py 0.4566 2.1892 -1.0078 -0.5709 -0.0000 0.6994 -0.1616
|
|||
|
4 F :dyz 0.0115 -0.0110 0.0743 0.0938 0.0000 0.0819 -0.1173
|
|||
|
5 F :dyz -0.0091 -0.2997 2.5094 2.3798 0.0000 -2.0060 -2.1631
|
|||
|
6 F :fxxy 0.0019 0.0427 -0.0266 0.3359 0.5005 0.1044 -0.7966
|
|||
|
7 F :fyyy 0.0019 0.0427 -0.0266 0.3359 -0.1668 0.1044 -0.7966
|
|||
|
8 F :fyzz 0.0013 0.0816 -0.2291 0.1471 -0.0000 0.8758 -0.2229
|
|||
|
|
|||
|
Orbital 8
|
|||
|
1 F :py 1.2986
|
|||
|
2 F :py 0.0689
|
|||
|
3 F :py 0.0543
|
|||
|
4 F :dyz -1.4829
|
|||
|
5 F :dyz -1.3923
|
|||
|
6 F :fxxy 0.1042
|
|||
|
7 F :fyyy 0.1042
|
|||
|
8 F :fyzz 1.0315
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 8 (Au )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3
|
|||
|
1 F :dxy -0.0056 -0.6077 0.6405
|
|||
|
2 F :dxy 1.0898 0.8715 0.3152
|
|||
|
3 F :fxyz -0.0617 -0.6950 -1.0859
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.27 seconds
|
|||
|
Total wall time used in SIRIUS : 0.06 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 10:05:58 2019
|
|||
|
Host name : nazare070.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
NOTE: 1 warnings have been issued.
|
|||
|
Check output, result, and error files for "WARNING".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 95
|
|||
|
Number of t2 amplitudes : 20492
|
|||
|
Total number of amplitudes in ccsd : 20587
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -196.0117027881211698
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -196.0116688790299122
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -196.0132174183748361
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -196.0133719118521469
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -196.0133492545643605
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -196.0133478667390534
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -196.0133483359234106
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -196.0133483774879437
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -196.0133483684037969
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -196.013348368404
|
|||
|
Final 2-norm of the CC vector function: 6.01336145D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -195.4947421374
|
|||
|
|
|||
|
Total MP2 energy: -196.0117027881
|
|||
|
|
|||
|
Total CC2 energy: -196.0133483684
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------+
|
|||
|
! CC2 Excitation Energies !
|
|||
|
+--------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 20587
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 82
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 89
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8132830914 22.1305586721
|
|||
|
2 0.9586986602 26.0875175848
|
|||
|
3 1.3372776955 36.3891771677
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -195.200065276983025
|
|||
|
@@ 1 2 -195.054649708183518
|
|||
|
@@ 1 3 -194.676070672901432
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.1306 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4540 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.5460 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9802
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | -0.700811 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.700813 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.042092 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.042093 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9929
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198448
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024868
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.0875 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6340 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.3660 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4238
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | 0.677624 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.677624 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.045958 |
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.075109 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.045957 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9634
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197620
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030764
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.3892 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9999 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0001 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3589
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 28 | | -0.255765 |
|
|||
|
| 5 5 | 1 2 | 68 | | 0.924038 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.044725 |
|
|||
|
| 6 5 6 5 | 1 1 1 2 | 82 68 | 3389 | -0.080065 |
|
|||
|
| 7 5 7 5 | 1 1 1 2 | 89 68 | 3984 | -0.080066 |
|
|||
|
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.065440 |
|
|||
|
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.065441 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9709
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194936
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044722
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 41079
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 82
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 89
|
|||
|
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 0.7471240665 20.3302800269
|
|||
|
2 0.7814503322 21.2643452315
|
|||
|
3 1.2610386721 34.3146078113
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -195.266224301872910
|
|||
|
@@ 1 2 -195.231898036167621
|
|||
|
@@ 1 3 -194.752309696259886
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.3303 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5352 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2389 % / 0.2259 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.6337
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | 0.697935 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.697935 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.028884 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9875
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199535
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013635
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.2643 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4427 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1599 % / 0.3974 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3578
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | 0.703400 |
|
|||
|
| 7 7 | 1 1 | 89 | | -0.703400 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.033632 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9953
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199442
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014931
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.3146 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9310 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3127 % / 0.7563 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6199
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 27 | | 0.531763 |
|
|||
|
| 1 1 | 2 3 | 28 | | 0.206256 |
|
|||
|
| 5 5 | 1 2 | 68 | | -0.798266 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 6 5 | 1 1 1 2 | 82 68 | (+) 3389 | 0.021582 |
|
|||
|
| 6 5 6 5 | 1 1 1 2 | 82 68 | (-) 3389 | 0.032518 |
|
|||
|
| 7 5 7 5 | 1 1 1 2 | 89 68 | (+) 3984 | 0.021582 |
|
|||
|
| 7 5 7 5 | 1 1 1 2 | 89 68 | (-) 3984 | 0.032518 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198928
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020679
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 52
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 53
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4014368562 10.9236525297
|
|||
|
2 1.2699915284 34.5582274230
|
|||
|
3 1.3377879688 36.4030624095
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -195.611911512219507
|
|||
|
@@ 2 2 -194.743356839994078
|
|||
|
@@ 2 3 -194.675560399640631
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9237 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9251 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0749 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6144
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.982682 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.043683 |
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.091421 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.077888 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9910
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196901
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035071
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.5582 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8723 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1277 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5653
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 2 1 | 53 | | 0.978296 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 7 7 1 2 | 58 74 | 5022 | -0.081462 |
|
|||
|
| 5 5 6 5 | 14 7 1 2 | 65 74 | 5029 | -0.061877 |
|
|||
|
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.049024 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9849
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196847
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035371
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.4031 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4264 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5736 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1945
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 15 | | -0.973859 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 6 1 | 14 7 1 2 | 65 20 | 1357 | -0.057552 |
|
|||
|
| 5 1 6 1 | 1 8 1 2 | 52 21 | 1412 | 0.070734 |
|
|||
|
| 5 1 6 1 | 8 8 1 2 | 59 21 | 1419 | 0.066739 |
|
|||
|
| 8 1 3 5 | 3 9 1 1 | 38 65 | 13774 | -0.038242 |
|
|||
|
| 2 1 5 5 | 7 9 2 1 | 52 65 | 13788 | -0.038913 |
|
|||
|
| 1 1 6 5 | 7 9 1 1 | 59 65 | 13795 | -0.039177 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196394
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037808
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 52
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 53
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3834262296 10.4335584486
|
|||
|
2 1.2285413159 33.4303097654
|
|||
|
3 1.3246490788 36.0455350268
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -195.629922138847832
|
|||
|
@@ 2 2 -194.784807052482165
|
|||
|
@@ 2 3 -194.688699289597338
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.4336 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9949 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3209 % / 0.6842 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9243
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.991098 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.041377 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.034303 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.038623 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9933
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198992
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020051
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.4303 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1067 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2845 % / 0.6088 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5330
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 15 | | 0.257079 |
|
|||
|
| 5 6 | 2 1 | 53 | | 0.946817 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 6 5 | 7 7 1 2 | 58 74 | (-) 5022 | 0.028854 |
|
|||
|
| 5 5 6 5 | 14 7 1 2 | 65 74 | (+) 5029 | -0.022176 |
|
|||
|
| 5 5 6 5 | 14 7 1 2 | 65 74 | (-) 5029 | 0.029108 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199105
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018903
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.0455 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8451 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3218 % / 0.8332 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2512
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 15 | | 0.949042 |
|
|||
|
| 5 6 | 2 1 | 53 | | -0.269245 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 6 1 | 1 8 1 2 | 52 21 | (+) 1412 | -0.023014 |
|
|||
|
| 5 1 6 1 | 1 8 1 2 | 52 21 | (-) 1412 | 0.035829 |
|
|||
|
| 5 1 6 1 | 8 8 1 2 | 59 21 | (+) 1419 | -0.026285 |
|
|||
|
| 5 1 6 1 | 8 8 1 2 | 59 21 | (-) 1419 | 0.032189 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198842
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021494
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 55
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 56
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4014371127 10.9236595104
|
|||
|
2 1.2699917303 34.5582329168
|
|||
|
3 1.3377877900 36.4030575441
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -195.611911255680951
|
|||
|
@@ 3 2 -194.743356638100323
|
|||
|
@@ 3 3 -194.675560578439530
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9237 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9251 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0749 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6144
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.982682 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.043684 |
|
|||
|
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.077886 |
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.091422 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9910
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196901
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035071
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 34.5582 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8722 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1278 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5652
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 2 1 | 56 | | 0.978296 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 3 12 1 2 | 3 79 | 5307 | -0.061877 |
|
|||
|
| 3 5 1 5 | 3 12 2 2 | 10 79 | 5314 | -0.081463 |
|
|||
|
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.049022 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9849
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196847
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035371
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.4031 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4264 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5736 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1945
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 15 | | 0.973858 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 6 1 | 1 8 1 2 | 52 21 | 1412 | -0.066738 |
|
|||
|
| 5 1 7 1 | 11 7 1 2 | 65 20 | 1357 | 0.057553 |
|
|||
|
| 5 1 7 1 | 5 8 1 2 | 59 21 | 1419 | -0.070733 |
|
|||
|
| 5 1 3 5 | 14 9 1 1 | 38 65 | 13774 | 0.038242 |
|
|||
|
| 3 1 5 5 | 7 9 2 1 | 52 65 | 13788 | 0.039177 |
|
|||
|
| 1 1 7 5 | 4 9 1 1 | 59 65 | 13795 | 0.038913 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196394
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037808
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 55
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 56
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3834261593 10.4335565373
|
|||
|
2 1.2285413269 33.4303100643
|
|||
|
3 1.3246493136 36.0455414155
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -195.629922209087056
|
|||
|
@@ 3 2 -194.784807041496123
|
|||
|
@@ 3 3 -194.688699054816340
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.4336 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9949 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3209 % / 0.6843 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9243
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.991098 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.038623 |
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.041378 |
|
|||
|
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.034302 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9933
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198992
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020051
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.4303 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1067 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2845 % / 0.6088 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5330
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 15 | | 0.257077 |
|
|||
|
| 5 7 | 2 1 | 56 | | 0.946817 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 5 1 5 | 3 12 1 2 | 3 79 | (-) 5307 | 0.029108 |
|
|||
|
| 3 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | 0.028854 |
|
|||
|
| 4 5 1 6 | 1 8 3 1 | 7 59 | (+) 8961 | 0.022176 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199105
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018903
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.0455 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8450 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3218 % / 0.8332 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2511
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 15 | | -0.949042 |
|
|||
|
| 5 7 | 2 1 | 56 | | 0.269245 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 1 6 1 | 1 8 1 2 | 52 21 | (+) 1412 | 0.026285 |
|
|||
|
| 8 1 6 1 | 1 8 1 2 | 52 21 | (-) 1412 | -0.032188 |
|
|||
|
| 5 1 7 1 | 5 8 1 2 | 59 21 | (+) 1419 | 0.023013 |
|
|||
|
| 5 1 7 1 | 5 8 1 2 | 59 21 | (-) 1419 | -0.035828 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198842
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021494
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 17504
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 37
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 30
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8065532594 21.9474306269
|
|||
|
2 0.8132826558 22.1305468176
|
|||
|
3 1.5532593043 42.2663357077
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -195.206795109019168
|
|||
|
@@ 4 2 -195.200065712626952
|
|||
|
@@ 4 3 -194.460089064078517
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9474 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1863 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.8137 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3578
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.699545 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.699545 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.037886 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.037886 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.037886 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.037886 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9922
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198178
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026934
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.1305 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9714 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0286 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9495
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.699092 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.699092 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.039234 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.044753 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.039234 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.044753 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9922
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197961
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028486
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 42.2663 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 | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.008100 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.008100 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.999916 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002505
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199984
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 34965
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 37
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 30
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7814493620 21.2643188303
|
|||
|
2 0.8067900143 21.9538730567
|
|||
|
3 1.5532575203 42.2662871608
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -195.231899006393547
|
|||
|
@@ 4 2 -195.206558354073451
|
|||
|
@@ 4 3 -194.460090848145114
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.2643 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4426 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1599 % / 0.3974 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3572
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.703400 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.703400 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.015451 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.018180 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.015451 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.018180 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9953
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199442
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014931
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9539 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3638 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1664 % / 0.4698 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.4975
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | -0.703778 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.703778 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.016297 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.021833 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | -0.016297 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.021833 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9960
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199363
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015952
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 42.2663 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0633 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0001 % / 99.9366 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0252
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 17 | | -0.005603 |
|
|||
|
| 3 2 | 1 1 | 10 | | 0.005603 |
|
|||
|
| 6 7 | 1 1 | 37 | | -0.015991 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.015991 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.999678 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005031
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199937
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 20313
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 83
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 90
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4175452669 11.3619846827
|
|||
|
2 0.4505827884 12.2609813729
|
|||
|
3 1.2981177102 35.3235797627
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -195.595803101501531
|
|||
|
@@ 5 2 -195.562765580026024
|
|||
|
@@ 5 3 -194.715230658177973
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3620 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7495 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2505 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5905
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | -0.698555 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.698557 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.036045 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.058211 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.036046 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.058211 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9926
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197737
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030003
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2610 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4834 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5166 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2238
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.697268 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.697268 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.046625 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.059701 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.046625 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.059701 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9919
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197467
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031728
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 35.3236 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7016 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2984 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7185
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 2 2 | 71 | | 0.225777 |
|
|||
|
| 5 1 | 1 3 | 29 | | -0.938381 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.057163 |
|
|||
|
| 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | 0.082287 |
|
|||
|
| 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | 0.082287 |
|
|||
|
| 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.050582 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9751
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195654
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041465
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 40530
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 83
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 90
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3751610550 10.2086516072
|
|||
|
2 0.4020555514 10.9404880823
|
|||
|
3 1.2473563067 33.9422917095
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -195.638187313439602
|
|||
|
@@ 5 2 -195.611292817024491
|
|||
|
@@ 5 3 -194.765992061659631
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2087 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3672 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2142 % / 0.4186 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.5309
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.702078 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.702078 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.019057 |
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.017555 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.020848 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.017555 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.020848 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.019057 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9940
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199366
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015910
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9405 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3015 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2022 % / 0.4963 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.9233
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | -0.703734 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.703734 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.022621 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.021290 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.022621 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.021290 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9962
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199300
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016715
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.9423 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8473 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3884 % / 0.7643 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2603
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 70 | | 0.421577 |
|
|||
|
| 1 5 | 2 2 | 71 | | 0.208386 |
|
|||
|
| 5 1 | 1 3 | 29 | | -0.867766 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | 0.030509 |
|
|||
|
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.036290 |
|
|||
|
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | 0.030509 |
|
|||
|
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.036290 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198844
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021473
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 53
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 54
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4520612683 12.3012128576
|
|||
|
2 0.5456930407 14.8490629923
|
|||
|
3 1.3484556180 36.6933439108
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -195.561287100123621
|
|||
|
@@ 6 2 -195.467655327663806
|
|||
|
@@ 6 3 -194.664892750427470
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3012 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7651 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2349 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6140
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.948833 |
|
|||
|
| 1 6 | 2 1 | 54 | | -0.272837 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.065375 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.052725 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197752
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029899
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8491 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1992 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8008 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8911
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.270538 |
|
|||
|
| 1 6 | 2 1 | 54 | | 0.946444 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.079497 |
|
|||
|
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.066648 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9898
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197179
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033471
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.6933 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8642 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1358 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8144
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 5 | 1 2 | 46 | | 0.960291 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 5 | 3 6 1 2 | 3 50 | 4707 | 0.048593 |
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.053166 |
|
|||
|
| 6 5 1 5 | 4 11 3 1 | 18 64 | 10830 | 0.044097 |
|
|||
|
| 6 5 1 5 | 5 12 1 1 | 5 65 | 10885 | -0.064819 |
|
|||
|
| 6 5 1 5 | 5 12 2 1 | 12 65 | 10892 | -0.060753 |
|
|||
|
| 8 5 1 7 | 3 5 3 1 | 9 59 | 18415 | -0.052376 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9695
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195820
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040673
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 53
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 54
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4277897437 11.6407510769
|
|||
|
2 0.5368491653 14.6084088990
|
|||
|
3 1.3280865752 36.1390740629
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -195.585558624702884
|
|||
|
@@ 6 2 -195.476499203133244
|
|||
|
@@ 6 3 -194.685261793166575
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6408 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2849 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2269 % / 0.4882 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7831
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.974641 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.029208 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.022560 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.026758 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199284
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016913
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6084 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1125 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2694 % / 0.6181 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5675
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 54 | | 0.974967 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.036553 |
|
|||
|
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.029661 |
|
|||
|
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.033857 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199110
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018842
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.1391 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2331 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1808 % / 0.5860 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.3753
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 3 1 | 55 | | 0.507693 |
|
|||
|
| 2 5 | 1 2 | 46 | | -0.682351 |
|
|||
|
| 4 7 | 1 1 | 66 | | -0.507699 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.017842 |
|
|||
|
| 6 5 1 5 | 5 12 1 1 | 5 65 | (-) 10885 | -0.022134 |
|
|||
|
| 6 5 1 5 | 5 12 2 1 | 12 65 | (-) 10892 | -0.020619 |
|
|||
|
| 8 5 1 7 | 3 5 3 1 | 9 59 | (-) 18415 | -0.018178 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9913
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199232
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017514
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 56
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 57
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4520612269 12.3012117316
|
|||
|
2 0.5456929811 14.8490613703
|
|||
|
3 1.3484551750 36.6933318564
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -195.561287141502760
|
|||
|
@@ 7 2 -195.467655387270923
|
|||
|
@@ 7 3 -194.664893193420795
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3012 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7651 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2349 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6140
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.948833 |
|
|||
|
| 1 7 | 2 1 | 57 | | -0.272837 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.052725 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.065376 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197752
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029899
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8491 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1992 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8008 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8911
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.270538 |
|
|||
|
| 1 7 | 2 1 | 57 | | 0.946444 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.066649 |
|
|||
|
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.079497 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9898
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197179
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033471
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.6933 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8640 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1360 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8143
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 5 | 1 2 | 46 | | 0.960288 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 7 1 5 | 3 6 1 2 | 3 50 | 4707 | 0.048593 |
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.053171 |
|
|||
|
| 7 5 1 5 | 4 11 3 1 | 18 64 | 13754 | 0.044096 |
|
|||
|
| 7 5 1 5 | 5 12 1 1 | 5 65 | 13809 | -0.060754 |
|
|||
|
| 7 5 1 5 | 5 12 2 1 | 12 65 | 13816 | -0.064820 |
|
|||
|
| 8 6 1 5 | 3 4 1 2 | 3 48 | 17936 | -0.052388 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9695
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195820
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040675
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 56
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 57
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
3 1.38953903D+00 1.60259211D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.42782089
|
|||
|
2 0.53685195
|
|||
|
3 1.38953903
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
3 0.01602592
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4277898816 11.6407548303
|
|||
|
2 0.5368485331 14.6083916958
|
|||
|
3 1.3280851291 36.1390347111
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -195.585558486768775
|
|||
|
@@ 7 2 -195.476499835338956
|
|||
|
@@ 7 3 -194.685263239317806
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6408 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2849 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2269 % / 0.4882 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7829
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.974641 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.022562 |
|
|||
|
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.026761 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.029211 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9757
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199284
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016913
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6084 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1125 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2694 % / 0.6181 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5674
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 57 | | 0.974968 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.029660 |
|
|||
|
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.033857 |
|
|||
|
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.036554 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9767
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199110
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018842
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 36.1390 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2330 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1808 % / 0.5861 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.3747
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 3 1 | 58 | | 0.507682 |
|
|||
|
| 3 5 | 1 2 | 46 | | 0.682373 |
|
|||
|
| 4 6 | 1 1 | 53 | | 0.507682 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | 0.017848 |
|
|||
|
| 7 5 1 5 | 5 12 1 1 | 5 65 | (-) 13809 | 0.020620 |
|
|||
|
| 7 5 1 5 | 5 12 2 1 | 12 65 | (-) 13816 | 0.022135 |
|
|||
|
| 8 6 1 5 | 3 4 1 2 | 3 48 | (-) 17936 | 0.018169 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9913
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199232
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017515
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 17504
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 37
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 30
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4175452850 11.3619851747
|
|||
|
2 0.4225862470 11.4991567301
|
|||
|
3 1.6775963012 45.6497175018
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -195.595803083421430
|
|||
|
@@ 8 2 -195.590762121363554
|
|||
|
@@ 8 3 -194.335752067179925
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3620 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7495 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.2505 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5905
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.698561 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.698552 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.045433 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.048825 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.045433 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.048825 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9924
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197737
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030003
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4992 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8283 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.1717 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7118
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.698784 |
|
|||
|
| 3 6 | 1 1 | 30 | | -0.698765 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.042551 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.048909 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.042550 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.048911 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9925
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197816
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029473
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 45.6497 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0387 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9613 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0197
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | -0.005095 |
|
|||
|
| 2 7 | 2 1 | 38 | | 0.011146 |
|
|||
|
| 2 7 | 3 1 | 39 | | -0.006388 |
|
|||
|
| 3 6 | 1 1 | 30 | | -0.005097 |
|
|||
|
| 3 6 | 2 1 | 31 | | 0.011144 |
|
|||
|
| 3 6 | 3 1 | 32 | | -0.006393 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.706947 |
|
|||
|
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | 0.706985 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003935
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199961
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 34965
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 37
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 30
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4020555520 10.9404881005
|
|||
|
2 0.4245880782 11.5536293274
|
|||
|
3 1.6777688911 45.6544139107
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -195.611292816355331
|
|||
|
@@ 8 2 -195.588760290182591
|
|||
|
@@ 8 3 -194.335579477322625
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9405 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3015 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2022 % / 0.4963 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.9233
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.703734 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.703734 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.021105 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.022807 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.021105 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.022807 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9962
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199300
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016715
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5536 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2472 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2142 % / 0.5386 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4819
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | -0.703840 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.703840 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.022951 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.023184 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.022951 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.023184 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9964
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199246
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017353
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 45.6544 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0014 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 99.9986 % / 0.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0037
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.000768 |
|
|||
|
| 2 7 | 3 1 | 39 | | 0.002400 |
|
|||
|
| 3 6 | 1 1 | 30 | | -0.000768 |
|
|||
|
| 3 6 | 3 1 | 32 | | -0.002400 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.999993 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.000744
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199999
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 95
|
|||
|
Number of t2 amplitudes : 20492
|
|||
|
Total number of amplitudes in ccsd : 20587
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -196.0133483684037969
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -196.0090966667843588
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -196.0135325418741274
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -196.0138959909281198
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -196.0138507951395468
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -196.0138547662858173
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -196.0138542332612985
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -196.0138538865477926
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -196.0138537893526802
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -196.0138537847083740
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -196.013853784708
|
|||
|
Final 2-norm of the CC vector function: 2.80167768D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -195.4947421374
|
|||
|
|
|||
|
Total RSTAR energy: -196.0133483684
|
|||
|
|
|||
|
Total CCSD energy: -196.0138537847
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
Gamma-intermediate calculated
|
|||
|
BF-intermediate calculated
|
|||
|
C-intermediate calculated
|
|||
|
D-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating triplet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Triplet D and CD intermediate calculated
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+---------------------------+
|
|||
|
! CCSD Excitation Energies !
|
|||
|
+---------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 20587
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8095041650 22.0277288521
|
|||
|
2 0.9643252217 26.2406241100
|
|||
|
3 1.0693358935 29.0981098469
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -195.204349619754652
|
|||
|
@@ 1 2 -195.049528563045584
|
|||
|
@@ 1 3 -194.944517891232380
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0277 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9367 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0633 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8895
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | -0.698860 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.698860 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.048291 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.048291 |
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.038029 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.038029 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9922
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197926
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028728
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 26.2406 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0562 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9438 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7420
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | 0.672692 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.672692 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.046379 |
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.065265 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.046379 |
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | -0.043668 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 90 83 | 14286 | -0.039446 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.043668 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9586
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197034
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034315
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.0981 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.3548 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.6452 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1172
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 40 | | -0.027965 |
|
|||
|
| 3 3 | 1 1 | 47 | | -0.027965 |
|
|||
|
| 6 6 | 1 1 | 82 | | 0.075523 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.075523 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.417494 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.417494 |
|
|||
|
| 2 3 7 6 | 1 1 1 1 | 37 30 | 20242 | 0.690478 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9156
|
|||
|
|
|||
|
Printed all single excitations greater than 0.023279
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198641
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 41079
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7442339895 20.2516370318
|
|||
|
2 0.7788024914 21.1922938173
|
|||
|
3 1.1156459367 30.3582702255
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -195.269619795158491
|
|||
|
@@ 1 2 -195.235051293303684
|
|||
|
@@ 1 3 -194.898207848021144
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2516 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5082 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2640 % / 0.2278 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.2237
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | 0.697666 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.697666 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.030169 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | -0.016324 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199508
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014026
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.1923 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3587 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1364 % / 0.5049 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.4475
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | 0.702979 |
|
|||
|
| 7 7 | 1 1 | 89 | | -0.702979 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.036722 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | -0.024298 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9951
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199358
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016016
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.3583 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4738 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 99.2540 % / 0.2722 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0690
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 40 | | -0.031427 |
|
|||
|
| 3 3 | 1 1 | 47 | | -0.031427 |
|
|||
|
| 6 6 | 1 1 | 82 | | 0.036748 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.036748 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.987086 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9895
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013767
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199526
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4075790596 11.0907903858
|
|||
|
2 1.1153983921 30.3515341943
|
|||
|
3 1.2134441966 33.0194962522
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -195.606274725140423
|
|||
|
@@ 2 2 -194.898455392619411
|
|||
|
@@ 2 3 -194.800409588064639
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0908 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9338 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0662 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6226
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.982441 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.046015 |
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.093326 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.070979 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9905
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196910
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035021
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.3515 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0300 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9700 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0173
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 22 | | 0.005122 |
|
|||
|
| 1 2 | 2 1 | 23 | | -0.004816 |
|
|||
|
| 2 1 | 1 3 | 15 | | 0.014252 |
|
|||
|
| 5 6 | 2 1 | 53 | | 0.006267 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.314666 |
|
|||
|
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.414502 |
|
|||
|
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.790504 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9466
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003467
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199970
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.0195 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 12.9447 %
|
|||
|
|
|||
|
Double Excitation Contribution : 87.0553 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3856
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 2 1 | 53 | | -0.349487 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 5 | 3 8 1 2 | 3 77 | 14555 | -0.223887 |
|
|||
|
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.675787 |
|
|||
|
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.403750 |
|
|||
|
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.274588 |
|
|||
|
| 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | -0.241058 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9620
|
|||
|
|
|||
|
Printed all single excitations greater than 0.071957
|
|||
|
|
|||
|
Printed all double excitations greater than 0.186607
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3890215679 10.5858153498
|
|||
|
2 1.0644808203 28.9659965844
|
|||
|
3 1.1109724976 30.2310994791
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -195.624832216817481
|
|||
|
@@ 2 2 -194.949372964440471
|
|||
|
@@ 2 3 -194.902881287101792
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5858 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0929 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2390 % / 0.6681 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4518
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.991178 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.041588 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.028779 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.036416 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199091
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019048
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.9660 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0794 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 45.7922 % / 54.1284 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0282
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 22 | | 0.022374 |
|
|||
|
| 1 2 | 2 1 | 23 | | -0.006519 |
|
|||
|
| 2 1 | 1 3 | 15 | | 0.015282 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.537734 |
|
|||
|
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.644876 |
|
|||
|
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.238554 |
|
|||
|
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.378170 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9517
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005635
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199921
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.2311 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.6804 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 52.3735 % / 45.9461 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1307
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 22 | | -0.064922 |
|
|||
|
| 5 6 | 2 1 | 53 | | 0.108005 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.203533 |
|
|||
|
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.525875 |
|
|||
|
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.687426 |
|
|||
|
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | 0.335972 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9588
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.025926
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198313
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4075790599 11.0907903960
|
|||
|
2 1.1153983914 30.3515341761
|
|||
|
3 1.2134441958 33.0194962289
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -195.606274724765683
|
|||
|
@@ 3 2 -194.898455393287975
|
|||
|
@@ 3 3 -194.800409588923230
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0908 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9338 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0662 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6226
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.982441 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.046015 |
|
|||
|
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.070979 |
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.093326 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9905
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196910
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035021
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.3515 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0300 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9700 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0173
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 25 | | 0.005122 |
|
|||
|
| 1 3 | 2 1 | 26 | | -0.004816 |
|
|||
|
| 3 1 | 1 3 | 15 | | 0.014252 |
|
|||
|
| 5 7 | 2 1 | 56 | | 0.006267 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.414495 |
|
|||
|
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.314658 |
|
|||
|
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.790512 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9466
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003467
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199970
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 33.0195 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 12.9446 %
|
|||
|
|
|||
|
Double Excitation Contribution : 87.0554 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3856
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 2 1 | 56 | | -0.349487 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 5 | 2 12 1 2 | 26 81 | 14850 | -0.223889 |
|
|||
|
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.403744 |
|
|||
|
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.675792 |
|
|||
|
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.274583 |
|
|||
|
| 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | -0.241057 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9620
|
|||
|
|
|||
|
Printed all single excitations greater than 0.071957
|
|||
|
|
|||
|
Printed all double excitations greater than 0.186607
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3890215679 10.5858153507
|
|||
|
2 1.0644808204 28.9659965893
|
|||
|
3 1.1109724976 30.2310994782
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -195.624832216784910
|
|||
|
@@ 3 2 -194.949372964263546
|
|||
|
@@ 3 3 -194.902881287135472
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.5858 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0929 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2390 % / 0.6681 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4518
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.991178 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.036416 |
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.041588 |
|
|||
|
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.028779 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199091
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019048
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.9660 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0794 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 45.7922 % / 54.1284 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0282
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 25 | | -0.022374 |
|
|||
|
| 1 3 | 2 1 | 26 | | 0.006519 |
|
|||
|
| 3 1 | 1 3 | 15 | | -0.015282 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.238576 |
|
|||
|
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.537712 |
|
|||
|
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.644876 |
|
|||
|
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | 0.378192 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9517
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.005635
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199921
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.2311 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.6804 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 52.3735 % / 45.9461 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1307
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 25 | | -0.064922 |
|
|||
|
| 5 7 | 2 1 | 56 | | 0.108005 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.525864 |
|
|||
|
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.687426 |
|
|||
|
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | 0.335982 |
|
|||
|
| 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | 0.203533 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9588
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.025926
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198313
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 17504
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8036204273 21.8676242063
|
|||
|
2 0.8095043454 22.0277337618
|
|||
|
3 1.0863676385 29.5615672058
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -195.210233357405400
|
|||
|
@@ 4 2 -195.204349439326279
|
|||
|
@@ 4 3 -194.927486146158600
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8676 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5886 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4114 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3616
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.697289 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.697289 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.042952 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.042952 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.042952 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.042952 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9899
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197574
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031057
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0277 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1101 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8899 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7968
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.695904 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.695904 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.042899 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.053268 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.042899 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.053268 |
|
|||
|
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.043126 |
|
|||
|
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.043126 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197089
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.5616 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2083 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7917 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0457
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 17 | | -0.014222 |
|
|||
|
| 3 2 | 1 1 | 10 | | -0.014222 |
|
|||
|
| 6 7 | 1 1 | 37 | | 0.028879 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.028879 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | -0.625791 |
|
|||
|
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.487966 |
|
|||
|
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.487966 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9327
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009129
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199792
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 34965
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7788024895 21.1922937648
|
|||
|
2 0.8031916271 21.8559559589
|
|||
|
3 1.0483378841 28.5267249448
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -195.235051295234086
|
|||
|
@@ 4 2 -195.210662157622352
|
|||
|
@@ 4 3 -194.965515900656698
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.1923 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3587 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1364 % / 0.5049 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.4475
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.702979 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.702979 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.021101 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.021101 |
|
|||
|
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.016404 |
|
|||
|
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.016404 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9949
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199358
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016016
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8560 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2146 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1396 % / 0.6458 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.2391
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | -0.703128 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.703128 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.026329 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.026329 |
|
|||
|
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.022614 |
|
|||
|
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.022614 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9956
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199213
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017725
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 28.5267 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4574 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1924 % / 99.3502 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0678
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | -0.047637 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.047637 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.656737 |
|
|||
|
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.485117 |
|
|||
|
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.485117 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9521
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013527
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199542
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 20313
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4177781544 11.3683218739
|
|||
|
2 0.4514012626 12.2832531893
|
|||
|
3 1.1935627377 32.4784942339
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -195.596075630309002
|
|||
|
@@ 5 2 -195.562452522115819
|
|||
|
@@ 5 3 -194.820291047021300
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3683 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4366 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5634 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1653
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | -0.697395 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.697394 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.033604 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.068100 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.033604 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.068100 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9921
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197420
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032021
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2833 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2230 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7770 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9169
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.696286 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.696286 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.045803 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.067157 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.045803 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.067156 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9914
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197203
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033329
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 32.4785 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.6989 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.3011 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1315
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 1 2 | 70 | | -0.099067 |
|
|||
|
| 5 1 | 1 3 | 29 | | 0.082165 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | 0.612447 |
|
|||
|
| 2 5 5 6 | 7 3 2 1 | 52 54 | 12776 | -0.293125 |
|
|||
|
| 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | 0.612252 |
|
|||
|
| 4 5 6 7 | 3 3 1 1 | 55 57 | 17607 | -0.293030 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9687
|
|||
|
|
|||
|
Printed all single excitations greater than 0.026068
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198294
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 40530
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3750472468 10.2055547304
|
|||
|
2 0.4026983749 10.9579801996
|
|||
|
3 1.1451508282 31.1611391651
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -195.638806537877826
|
|||
|
@@ 5 2 -195.611155409828655
|
|||
|
@@ 5 3 -194.868702956487624
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2056 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3731 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1855 % / 0.4414 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.5904
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.701988 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.701987 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.018686 |
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.017123 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.022893 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.017124 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.022893 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.018686 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199372
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015835
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9580 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3033 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1549 % / 0.5418 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.9386
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | -0.703685 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.703684 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.024394 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.023000 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.024393 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.023000 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9963
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199302
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016694
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.1611 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0004 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0715 % / 99.9281 %
|
|||
|
|
|||
|
||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 | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 5 | 3 2 | 72 | | 0.000497 |
|
|||
|
| 2 6 | 1 1 | 83 | | 0.000659 |
|
|||
|
| 2 6 | 3 1 | 85 | | 0.001089 |
|
|||
|
| 3 7 | 1 1 | 90 | | -0.000658 |
|
|||
|
| 3 7 | 3 1 | 92 | | -0.001089 |
|
|||
|
| 6 2 | 1 1 | 43 | | -0.000455 |
|
|||
|
| 7 3 | 1 1 | 50 | | 0.000453 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | 0.686814 |
|
|||
|
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.686813 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9713
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.000408
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4529650980 12.3258073155
|
|||
|
2 0.5475945027 14.9008044043
|
|||
|
3 1.1184072586 30.4334096181
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -195.560888686705567
|
|||
|
@@ 6 2 -195.466259282005922
|
|||
|
@@ 6 3 -194.895446526067644
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3258 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5186 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4814 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2690
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.946943 |
|
|||
|
| 1 6 | 2 1 | 54 | | -0.274520 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | 0.031777 |
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.072034 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.051091 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9904
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197503
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031505
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9008 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9186 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0814 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6083
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.271929 |
|
|||
|
| 1 6 | 2 1 | 54 | | 0.944363 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.041263 |
|
|||
|
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.086264 |
|
|||
|
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.063595 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9894
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196895
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035108
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.4334 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2578 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7422 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0508
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.013805 |
|
|||
|
| 1 6 | 2 1 | 54 | | 0.015103 |
|
|||
|
| 2 5 | 1 2 | 46 | | 0.039560 |
|
|||
|
| 5 2 | 1 1 | 22 | | 0.023018 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.707083 |
|
|||
|
| 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | -0.640489 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9554
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010155
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199742
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4286096576 11.6630620685
|
|||
|
2 0.5388390324 14.6625559383
|
|||
|
3 1.0962005582 29.8291345602
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -195.585244127128391
|
|||
|
@@ 6 2 -195.475014752295237
|
|||
|
@@ 6 3 -194.917653226513210
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6631 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2811 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1868 % / 0.5321 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7517
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.974436 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.032775 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.020003 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.027082 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199280
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016958
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6626 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1263 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2132 % / 0.6605 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6517
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 54 | | 0.974738 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.038116 |
|
|||
|
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.024923 |
|
|||
|
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.033276 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9764
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199124
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018694
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.8291 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3201 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 10.9389 % / 88.7410 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0567
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.013671 |
|
|||
|
| 2 5 | 1 2 | 46 | | 0.048241 |
|
|||
|
| 5 2 | 1 1 | 22 | | -0.022068 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.202441 |
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | 0.483617 |
|
|||
|
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.322109 |
|
|||
|
| 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | 0.745998 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9686
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011316
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199680
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4529650980 12.3258073155
|
|||
|
2 0.5475945028 14.9008044056
|
|||
|
3 1.1184072587 30.4334096189
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -195.560888686705482
|
|||
|
@@ 7 2 -195.466259281956525
|
|||
|
@@ 7 3 -194.895446526037659
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3258 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5186 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4814 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2690
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.946943 |
|
|||
|
| 1 7 | 2 1 | 57 | | -0.274520 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | 0.031777 |
|
|||
|
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.051091 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.072034 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9904
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197503
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031505
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9008 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9186 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0814 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6083
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.271929 |
|
|||
|
| 1 7 | 2 1 | 57 | | 0.944363 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.041263 |
|
|||
|
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.063595 |
|
|||
|
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.086264 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9894
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196895
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035108
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.4334 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2578 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7422 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0508
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.013805 |
|
|||
|
| 1 7 | 2 1 | 57 | | 0.015103 |
|
|||
|
| 3 5 | 1 2 | 46 | | 0.039560 |
|
|||
|
| 5 3 | 1 1 | 25 | | 0.023018 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.707085 |
|
|||
|
| 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | -0.640487 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9554
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010155
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199742
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4286096553 11.6630620071
|
|||
|
2 0.5388390302 14.6625558768
|
|||
|
3 1.0962005591 29.8291345843
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -195.585244129383767
|
|||
|
@@ 7 2 -195.475014754557037
|
|||
|
@@ 7 3 -194.917653225628783
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6631 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2811 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1868 % / 0.5321 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7517
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.974436 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.020003 |
|
|||
|
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.027082 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.032775 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199280
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016958
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.6626 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1263 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2132 % / 0.6605 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6517
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 57 | | 0.974738 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.024923 |
|
|||
|
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.033276 |
|
|||
|
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.038116 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9764
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199124
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018694
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 29.8291 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3201 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 10.9389 % / 88.7410 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0567
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.013671 |
|
|||
|
| 3 5 | 1 2 | 46 | | 0.048241 |
|
|||
|
| 5 3 | 1 1 | 25 | | -0.022068 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.322109 |
|
|||
|
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.202446 |
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | 0.483623 |
|
|||
|
| 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | 0.745992 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9686
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.011316
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199680
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 17504
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4177780147 11.3683180736
|
|||
|
2 0.4229001797 11.5076992710
|
|||
|
3 1.1695635848 31.8254440643
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -195.596075769966887
|
|||
|
@@ 8 2 -195.590953605053727
|
|||
|
@@ 8 3 -194.844290199897983
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3683 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4366 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5634 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1653
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.697395 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.697395 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.046431 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.055276 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.046431 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.055276 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9915
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197420
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032021
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5077 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5740 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4260 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3419
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.697816 |
|
|||
|
| 3 6 | 1 1 | 30 | | -0.697816 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.043067 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.055245 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.043067 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.055245 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9918
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197559
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031151
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 31.8254 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0053 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9947 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0073
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 2 1 | 38 | | 0.004105 |
|
|||
|
| 2 7 | 3 1 | 39 | | -0.002604 |
|
|||
|
| 3 6 | 2 1 | 31 | | 0.004105 |
|
|||
|
| 3 6 | 3 1 | 32 | | -0.002604 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.618391 |
|
|||
|
| 1 8 6 6 | 3 3 1 1 | 55 54 | 7787 | -0.298573 |
|
|||
|
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | 0.618418 |
|
|||
|
| 3 5 5 6 | 7 6 2 1 | 52 57 | 12612 | -0.298550 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9712
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199995
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 34965
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC2 RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CCSD right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4026982801 10.9579776205
|
|||
|
2 0.4253061585 11.5731692868
|
|||
|
3 1.1244727862 30.5984610183
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -195.611155504606529
|
|||
|
@@ 8 2 -195.588547626171703
|
|||
|
@@ 8 3 -194.889380998530157
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9580 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3033 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1549 % / 0.5418 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.9386
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.703685 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.703685 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.022211 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.025183 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.022211 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.025183 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9963
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199302
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016694
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5732 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2470 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1659 % / 0.5871 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4806
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | -0.703791 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.703791 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.023659 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.025118 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.023659 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.025118 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9965
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199246
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017355
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 30.5985 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0218 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 11.5981 % / 88.3801 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0148
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 2 1 | 38 | | 0.007804 |
|
|||
|
| 2 7 | 3 1 | 39 | | -0.005564 |
|
|||
|
| 2 7 | 5 1 | 41 | | -0.002974 |
|
|||
|
| 3 6 | 2 1 | 31 | | -0.007804 |
|
|||
|
| 3 6 | 3 1 | 32 | | 0.005564 |
|
|||
|
| 3 6 | 5 1 | 34 | | 0.002974 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.332636 |
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.583796 |
|
|||
|
| 1 8 6 6 | 3 3 1 1 | 55 54 | (-) 7787 | -0.276257 |
|
|||
|
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.583796 |
|
|||
|
| 3 5 5 6 | 7 6 2 1 | 52 57 | (-) 12612 | 0.276257 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9722
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002952
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199978
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 95
|
|||
|
Number of t2 amplitudes : 20492
|
|||
|
Total number of amplitudes in ccsd : 20587
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -196.0138537847083740
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -196.0233034205594436
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -196.0230768412903899
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -196.0231995361500594
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -196.0232252975286826
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -196.0232176044179937
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -196.0232178794456388
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -196.0232179449070316
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -196.0232179144022382
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -196.0232179180127332
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -196.023217918013
|
|||
|
Final 2-norm of the CC vector function: 1.14038645D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -195.4947421374
|
|||
|
|
|||
|
Total RSTAR energy: -196.0138537847
|
|||
|
|
|||
|
Total CC3 energy: -196.0232179180
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
Gamma-intermediate calculated
|
|||
|
BF-intermediate calculated
|
|||
|
C-intermediate calculated
|
|||
|
D-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating triplet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Triplet D and CD intermediate calculated
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------+
|
|||
|
! CC3 Excitation Energies !
|
|||
|
+--------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 20587
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.069336
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8075910676 21.9756708254
|
|||
|
2 0.8707979040 23.6956163353
|
|||
|
3 0.8873676387 24.1465017535
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -195.215626850397172
|
|||
|
@@ 1 2 -195.152420014000455
|
|||
|
@@ 1 3 -195.135850279262911
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9757 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1464 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8536 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9949
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | -0.692393 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.692393 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.051061 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.051061 |
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.088455 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.088455 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9898
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196109
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039261
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.6956 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5957 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.4043 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0774
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | -0.052443 |
|
|||
|
| 7 7 | 1 1 | 89 | | -0.052443 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.370614 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.370614 |
|
|||
|
| 2 3 7 6 | 1 1 1 1 | 37 30 | 20242 | 0.789910 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9509
|
|||
|
|
|||
|
Printed all single excitations greater than 0.015437
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199403
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1465 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 4.2187 %
|
|||
|
|
|||
|
Double Excitation Contribution : 95.7813 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2099
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | -0.144864 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.144864 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | -0.400220 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.400220 |
|
|||
|
| 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | 0.441940 |
|
|||
|
| 1 1 6 6 | 2 1 1 1 | 54 53 | 16338 | -0.220307 |
|
|||
|
| 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | -0.441940 |
|
|||
|
| 1 1 7 7 | 2 1 1 1 | 57 56 | 18852 | 0.220307 |
|
|||
|
| 3 3 6 6 | 1 1 1 1 | 30 30 | 20011 | -0.246927 |
|
|||
|
| 2 2 7 7 | 1 1 1 1 | 37 37 | 20249 | 0.246927 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
Printed all single excitations greater than 0.041079
|
|||
|
|
|||
|
Printed all double excitations greater than 0.195736
|
|||
|
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= 0.887368
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.807837 21.982372
|
|||
|
2 0.880350 23.955549
|
|||
|
3 0.896376 24.391633
|
|||
|
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= 0.896376
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.807833 21.982242
|
|||
|
2 0.879907 23.943495
|
|||
|
3 0.895956 24.380200
|
|||
|
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= 0.895956
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.807833 21.982248
|
|||
|
2 0.879927 23.944024
|
|||
|
3 0.895975 24.380719
|
|||
|
|
|||
|
Converged root to diff. -0.000019 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -195.127242966278317
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9822 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4294 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5706 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1968
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | -0.693417 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.693417 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.051158 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.051158 |
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.082472 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.082472 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9902
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196397
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037792
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9440 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.8231 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.1769 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0911
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | -0.061812 |
|
|||
|
| 7 7 | 1 1 | 89 | | -0.061812 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.375438 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.375438 |
|
|||
|
| 2 3 7 6 | 1 1 1 1 | 37 30 | 20242 | 0.781766 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9491
|
|||
|
|
|||
|
Printed all single excitations greater than 0.018145
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199175
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.3807 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.3819 %
|
|||
|
|
|||
|
Double Excitation Contribution : 96.6181 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1871
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | -0.129602 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.129602 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | -0.403553 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.403553 |
|
|||
|
| 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | 0.442522 |
|
|||
|
| 1 1 6 6 | 2 1 1 1 | 54 53 | 16338 | -0.222523 |
|
|||
|
| 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | -0.442522 |
|
|||
|
| 1 1 7 7 | 2 1 1 1 | 57 56 | 18852 | 0.222523 |
|
|||
|
| 3 3 6 6 | 1 1 1 1 | 30 30 | 20011 | -0.246532 |
|
|||
|
| 2 2 7 7 | 1 1 1 1 | 37 37 | 20249 | 0.246532 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
Printed all single excitations greater than 0.036780
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196589
|
|||
|
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= 0.879927
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.807847 21.982633
|
|||
|
2 0.880720 23.965601
|
|||
|
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= 0.880720
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.807847 21.982631
|
|||
|
2 0.880683 23.964613
|
|||
|
|
|||
|
Converged root to diff. 0.000036 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -195.142534564989973
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9826 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4487 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5513 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2114
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | -0.693487 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.693487 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.051175 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.051175 |
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.082033 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.082033 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9902
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196417
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037690
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.9646 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.8474 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.1526 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0924
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | -0.062731 |
|
|||
|
| 7 7 | 1 1 | 89 | | -0.062731 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.375806 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.375806 |
|
|||
|
| 2 3 7 6 | 1 1 1 1 | 37 30 | 20242 | 0.781135 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9489
|
|||
|
|
|||
|
Printed all single excitations greater than 0.018411
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199151
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.807847
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.807922 21.984686
|
|||
|
|
|||
|
Converged root to diff. -0.000076 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -195.215295548771849
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9847 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5362 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4638 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2792
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | -0.693803 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.693803 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.051182 |
|
|||
|
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.051182 |
|
|||
|
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.080060 |
|
|||
|
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.080060 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9903
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196506
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037223
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 41079
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.115646
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7461755596 20.3044698415
|
|||
|
2 0.7791129585 21.2007420567
|
|||
|
3 0.8867140930 24.1287178677
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -195.277042358371517
|
|||
|
@@ 1 2 -195.244104959513976
|
|||
|
@@ 1 3 -195.136503825061169
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.3045 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2843 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4637 % / 0.2520 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7783
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | 0.697016 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.697016 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.034118 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | -0.042361 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199283
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016919
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.2007 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9447 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1590 % / 0.8963 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6828
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | 0.701493 |
|
|||
|
| 7 7 | 1 1 | 89 | | -0.701493 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.040676 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | -0.057400 |
|
|||
|
| 2 3 7 6 | 1 1 1 1 | 37 30 | (-) 20242 | -0.024532 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9949
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198942
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020546
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1287 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.6933 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 97.1158 % / 0.1909 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1664
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | 0.114724 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.114724 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.979929 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9933
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.032823
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197288
|
|||
|
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= 0.886714
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.746053 20.301126
|
|||
|
2 0.779144 21.201597
|
|||
|
3 0.901009 24.517709
|
|||
|
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= 0.901009
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.746066 20.301500
|
|||
|
2 0.779145 21.201613
|
|||
|
3 0.900183 24.495234
|
|||
|
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= 0.900183
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.746066 20.301478
|
|||
|
2 0.779144 21.201591
|
|||
|
3 0.900231 24.496538
|
|||
|
|
|||
|
Converged root to diff. -0.000048 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -195.122986697318481
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.3015 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3185 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4305 % / 0.2510 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.0723
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | 0.697131 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.697131 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.033908 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | -0.038598 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199317
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016510
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.2016 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0091 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1577 % / 0.8332 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9959
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | 0.701724 |
|
|||
|
| 7 7 | 1 1 | 89 | | -0.701724 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.040558 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | -0.052977 |
|
|||
|
| 2 3 7 6 | 1 1 1 1 | 37 30 | (-) 20242 | -0.022074 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9949
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199007
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019909
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4965 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.1637 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 97.6406 % / 0.1957 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1487
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | 0.102631 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.102631 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.982392 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9931
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.029419
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197824
|
|||
|
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= 0.779144
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.746002 20.299734
|
|||
|
2 0.779147 21.201671
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -195.244070811434057
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2997 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3325 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4170 % / 0.2505 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.1988
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | 0.697170 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.697170 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.033805 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | -0.036970 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199331
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016340
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.2017 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0361 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1570 % / 0.8068 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1364
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | 0.701821 |
|
|||
|
| 7 7 | 1 1 | 89 | | -0.701821 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.040477 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | -0.050963 |
|
|||
|
| 2 3 7 6 | 1 1 1 1 | 37 30 | (-) 20242 | -0.021177 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9949
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199034
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019635
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.746002
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.745983 20.299238
|
|||
|
|
|||
|
Converged root to diff. 0.000018 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -195.277234639866094
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.2992 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3359 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4137 % / 0.2504 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.2306
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 6 | 1 1 | 82 | | 0.697183 |
|
|||
|
| 7 7 | 1 1 | 89 | | 0.697183 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.033764 |
|
|||
|
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | -0.036574 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199335
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016298
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.213444
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4111490791 11.1879355584
|
|||
|
2 0.8837198061 24.0472391778
|
|||
|
3 1.0053391464 27.3566697745
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -195.612068838933368
|
|||
|
@@ 2 2 -195.139498111909717
|
|||
|
@@ 2 3 -195.017878771596315
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1879 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7729 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2271 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7599
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.976423 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.053096 |
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.113797 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.090332 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9886
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195727
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041120
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0472 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0175 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9825 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0132
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 22 | | 0.006715 |
|
|||
|
| 1 2 | 2 1 | 23 | | -0.003085 |
|
|||
|
| 2 1 | 1 3 | 15 | | 0.004713 |
|
|||
|
| 5 6 | 1 1 | 52 | | 0.006213 |
|
|||
|
| 5 6 | 2 1 | 53 | | -0.006606 |
|
|||
|
| 5 6 | 3 1 | 54 | | -0.002903 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.203081 |
|
|||
|
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.516090 |
|
|||
|
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.775186 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9532
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002642
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199983
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.3567 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.7504 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.2496 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0870
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 22 | | 0.026573 |
|
|||
|
| 5 6 | 2 1 | 53 | | -0.078568 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 5 | 3 8 1 2 | 3 77 | 14555 | -0.317207 |
|
|||
|
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.599871 |
|
|||
|
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.357118 |
|
|||
|
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.371958 |
|
|||
|
| 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | -0.425171 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9560
|
|||
|
|
|||
|
Printed all single excitations greater than 0.017326
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199248
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.005339
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.410560 11.171895
|
|||
|
2 0.897183 24.413605
|
|||
|
3 1.017629 27.691084
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.017629
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.410590 11.172726
|
|||
|
2 0.896445 24.393496
|
|||
|
3 1.016961 27.672921
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.016961
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.410588 11.172667
|
|||
|
2 0.896484 24.394576
|
|||
|
3 1.016997 27.673896
|
|||
|
|
|||
|
Converged root to diff. -0.000036 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -195.006220929814560
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1727 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8637 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1363 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8142
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.976892 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.052635 |
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.112279 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.088782 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195820
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040676
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.3946 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0161 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9839 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0127
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 22 | | 0.006542 |
|
|||
|
| 1 2 | 2 1 | 23 | | -0.003120 |
|
|||
|
| 2 1 | 1 3 | 15 | | 0.004982 |
|
|||
|
| 5 6 | 1 1 | 52 | | 0.005547 |
|
|||
|
| 5 6 | 2 1 | 53 | | -0.006181 |
|
|||
|
| 5 6 | 3 1 | 54 | | -0.002825 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.210777 |
|
|||
|
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.508753 |
|
|||
|
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.776953 |
|
|||
|
| 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | -0.200509 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9733
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002538
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199984
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.6739 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.8314 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.1686 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0916
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 22 | | 0.027731 |
|
|||
|
| 5 6 | 2 1 | 53 | | -0.082856 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 5 | 3 8 1 2 | 3 77 | 14555 | -0.312291 |
|
|||
|
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.611301 |
|
|||
|
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.366706 |
|
|||
|
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.368525 |
|
|||
|
| 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | -0.407599 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9567
|
|||
|
|
|||
|
Printed all single excitations greater than 0.018236
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199167
|
|||
|
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= 0.896484
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.410296 11.164723
|
|||
|
2 0.903459 24.584383
|
|||
|
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= 0.903459
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.410312 11.165146
|
|||
|
2 0.903072 24.573833
|
|||
|
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= 0.903072
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.410310 11.165115
|
|||
|
2 0.903093 24.574406
|
|||
|
|
|||
|
Converged root to diff. -0.000021 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -195.120125099426872
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1651 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9094 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0906 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8421
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.977129 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.052392 |
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.111512 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.088005 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195867
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040450
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.5744 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0155 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9845 %
|
|||
|
|
|||
|
||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 | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 22 | | 0.006454 |
|
|||
|
| 1 2 | 2 1 | 23 | | -0.003141 |
|
|||
|
| 2 1 | 1 3 | 15 | | 0.005128 |
|
|||
|
| 5 6 | 1 1 | 52 | | 0.005227 |
|
|||
|
| 5 6 | 2 1 | 53 | | -0.005968 |
|
|||
|
| 5 6 | 3 1 | 54 | | -0.002785 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.214721 |
|
|||
|
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.505023 |
|
|||
|
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.777813 |
|
|||
|
| 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | -0.201139 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9730
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002491
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199984
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.410310
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.409379 11.139781
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.409379
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.409377 11.139727
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -195.613840475312031
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1397 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0662 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9338 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9417
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.977942 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.051531 |
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.108829 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.085317 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196027
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039668
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.110972
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3931713642 10.6987370514
|
|||
|
2 0.8570162640 23.3205988334
|
|||
|
3 0.8991094587 24.4660129278
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -195.630046553820449
|
|||
|
@@ 2 2 -195.166201654030090
|
|||
|
@@ 2 3 -195.124108459303159
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6987 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7438 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3360 % / 0.9202 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8658
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.989303 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.051105 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.037272 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.045693 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9924
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198740
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022416
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3206 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0277 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 69.3495 % / 30.6228 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0166
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 22 | | 0.008407 |
|
|||
|
| 2 1 | 1 3 | 15 | | 0.006954 |
|
|||
|
| 5 6 | 1 1 | 52 | | -0.007687 |
|
|||
|
| 5 6 | 2 1 | 53 | | 0.009128 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.215920 |
|
|||
|
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.386957 |
|
|||
|
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.799032 |
|
|||
|
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.288139 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9582
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003327
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199972
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4660 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3840 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 30.1835 % / 69.4326 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0621
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 22 | | -0.041724 |
|
|||
|
| 5 6 | 1 1 | 52 | | -0.021133 |
|
|||
|
| 5 6 | 2 1 | 53 | | 0.037224 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.584582 |
|
|||
|
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.525612 |
|
|||
|
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.271847 |
|
|||
|
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | 0.456127 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9505
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012393
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199616
|
|||
|
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= 0.899109
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.392577 10.682561
|
|||
|
2 0.868483 23.632618
|
|||
|
3 0.910676 24.780763
|
|||
|
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= 0.910676
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.392605 10.683335
|
|||
|
2 0.867899 23.616730
|
|||
|
3 0.910087 24.764718
|
|||
|
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= 0.910087
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.392603 10.683259
|
|||
|
2 0.867929 23.617543
|
|||
|
3 0.910117 24.765537
|
|||
|
|
|||
|
Converged root to diff. -0.000030 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -195.113101146367200
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6833 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7710 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3281 % / 0.9009 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9647
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.989448 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.050397 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.036564 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.044983 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9924
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198767
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022172
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.6175 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0278 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 67.5491 % / 32.4231 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0167
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 22 | | 0.009185 |
|
|||
|
| 2 1 | 1 3 | 15 | | 0.007224 |
|
|||
|
| 5 6 | 1 1 | 52 | | -0.006992 |
|
|||
|
| 5 6 | 2 1 | 53 | | 0.008770 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.214284 |
|
|||
|
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.399047 |
|
|||
|
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.788077 |
|
|||
|
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.203320 |
|
|||
|
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.296592 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003336
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199972
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.7655 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3969 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 31.9603 % / 67.6428 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0631
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 22 | | -0.042218 |
|
|||
|
| 5 6 | 1 1 | 52 | | -0.020480 |
|
|||
|
| 5 6 | 2 1 | 53 | | 0.038663 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.579653 |
|
|||
|
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.540421 |
|
|||
|
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.264669 |
|
|||
|
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | 0.450203 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9510
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012600
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199603
|
|||
|
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= 0.867929
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.392498 10.680415
|
|||
|
2 0.870035 23.674849
|
|||
|
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= 0.870035
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.392508 10.680677
|
|||
|
2 0.869931 23.672025
|
|||
|
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= 0.869931
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.392507 10.680664
|
|||
|
2 0.869936 23.672164
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -195.153281862540922
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6807 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7760 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3266 % / 0.8973 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9835
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.989476 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.050268 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.036437 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.044855 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9924
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198772
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022126
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.6722 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0278 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 67.2154 % / 32.7567 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0167
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 22 | | 0.009333 |
|
|||
|
| 2 1 | 1 3 | 15 | | 0.007269 |
|
|||
|
| 5 6 | 1 1 | 52 | | -0.006864 |
|
|||
|
| 5 6 | 2 1 | 53 | | 0.008674 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.213973 |
|
|||
|
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.401271 |
|
|||
|
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.786033 |
|
|||
|
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.204149 |
|
|||
|
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.298109 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9775
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003336
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199972
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.392507
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.391527 10.653988
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.391527
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.391524 10.653899
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -195.631694324563114
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6539 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8235 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3131 % / 0.8634 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1652
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 6 | 1 1 | 52 | | 0.989731 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.049004 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.035211 |
|
|||
|
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.043599 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9925
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198820
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021693
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.213444
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4111490791 11.1879355584
|
|||
|
2 0.8837198062 24.0472391799
|
|||
|
3 1.0053391464 27.3566697729
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -195.612068838934988
|
|||
|
@@ 3 2 -195.139498111834200
|
|||
|
@@ 3 3 -195.017878771652960
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1879 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7729 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2271 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7599
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.976423 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.053096 |
|
|||
|
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.090332 |
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.113797 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9886
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195727
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041120
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.0472 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0175 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9825 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0132
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 25 | | 0.006715 |
|
|||
|
| 1 3 | 2 1 | 26 | | -0.003085 |
|
|||
|
| 3 1 | 1 3 | 15 | | 0.004713 |
|
|||
|
| 5 7 | 1 1 | 55 | | 0.006213 |
|
|||
|
| 5 7 | 2 1 | 56 | | -0.006606 |
|
|||
|
| 5 7 | 3 1 | 57 | | -0.002903 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.516090 |
|
|||
|
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.203080 |
|
|||
|
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.775187 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9532
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002642
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199983
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.3567 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.7504 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.2496 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0870
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 25 | | 0.026573 |
|
|||
|
| 5 7 | 2 1 | 56 | | -0.078568 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 5 | 2 12 1 2 | 26 81 | 14850 | -0.317210 |
|
|||
|
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.357107 |
|
|||
|
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.599883 |
|
|||
|
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.371947 |
|
|||
|
| 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | -0.425168 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9560
|
|||
|
|
|||
|
Printed all single excitations greater than 0.017326
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199248
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.005339
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.410560 11.171895
|
|||
|
2 0.897183 24.413605
|
|||
|
3 1.017629 27.691084
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.017629
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.410590 11.172726
|
|||
|
2 0.896445 24.393496
|
|||
|
3 1.016961 27.672921
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.016961
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.410588 11.172667
|
|||
|
2 0.896484 24.394576
|
|||
|
3 1.016997 27.673896
|
|||
|
|
|||
|
Converged root to diff. -0.000036 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -195.006220929437319
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1727 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8637 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1363 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8142
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.976892 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.052635 |
|
|||
|
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.088782 |
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.112279 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195820
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040676
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.3946 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0161 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9839 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0127
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 25 | | 0.006542 |
|
|||
|
| 1 3 | 2 1 | 26 | | -0.003120 |
|
|||
|
| 3 1 | 1 3 | 15 | | 0.004982 |
|
|||
|
| 5 7 | 1 1 | 55 | | 0.005547 |
|
|||
|
| 5 7 | 2 1 | 56 | | -0.006181 |
|
|||
|
| 5 7 | 3 1 | 57 | | -0.002825 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.508753 |
|
|||
|
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.210777 |
|
|||
|
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.776953 |
|
|||
|
| 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | -0.200509 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9733
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002538
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199984
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 27.6739 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.8314 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.1686 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0916
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 25 | | 0.027731 |
|
|||
|
| 5 7 | 2 1 | 56 | | -0.082856 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 1 3 5 | 2 12 1 2 | 26 81 | 14850 | -0.312293 |
|
|||
|
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.366699 |
|
|||
|
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.611308 |
|
|||
|
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.368518 |
|
|||
|
| 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | -0.407597 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9567
|
|||
|
|
|||
|
Printed all single excitations greater than 0.018236
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199167
|
|||
|
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= 0.896484
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.410296 11.164723
|
|||
|
2 0.903459 24.584383
|
|||
|
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= 0.903459
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.410312 11.165146
|
|||
|
2 0.903072 24.573833
|
|||
|
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= 0.903072
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.410310 11.165115
|
|||
|
2 0.903093 24.574406
|
|||
|
|
|||
|
Converged root to diff. -0.000021 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -195.120125099429828
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1651 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9094 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0906 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8421
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.977129 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.052392 |
|
|||
|
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.088005 |
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.111512 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195867
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040450
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.5744 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0155 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9845 %
|
|||
|
|
|||
|
||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 | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 25 | | 0.006454 |
|
|||
|
| 1 3 | 2 1 | 26 | | -0.003141 |
|
|||
|
| 3 1 | 1 3 | 15 | | 0.005128 |
|
|||
|
| 5 7 | 1 1 | 55 | | 0.005227 |
|
|||
|
| 5 7 | 2 1 | 56 | | -0.005968 |
|
|||
|
| 5 7 | 3 1 | 57 | | -0.002785 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.505023 |
|
|||
|
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.214721 |
|
|||
|
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.777813 |
|
|||
|
| 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | -0.201139 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9730
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002491
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199984
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.410310
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.409379 11.139781
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.409379
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.409377 11.139727
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -195.613840475312031
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1397 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0662 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9338 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9417
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.977942 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.051531 |
|
|||
|
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.085317 |
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.108829 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196027
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039668
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.110972
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3931713642 10.6987370510
|
|||
|
2 0.8570162640 23.3205988328
|
|||
|
3 0.8991094587 24.4660129280
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -195.630046553834575
|
|||
|
@@ 3 2 -195.166201654052088
|
|||
|
@@ 3 3 -195.124108459294007
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6987 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7438 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3360 % / 0.9202 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8658
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.989303 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.045693 |
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.051105 |
|
|||
|
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.037272 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9924
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198740
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022416
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3206 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0277 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 69.3495 % / 30.6228 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0166
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 25 | | -0.008407 |
|
|||
|
| 3 1 | 1 3 | 15 | | -0.006954 |
|
|||
|
| 5 7 | 1 1 | 55 | | 0.007687 |
|
|||
|
| 5 7 | 2 1 | 56 | | -0.009128 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.386948 |
|
|||
|
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.799032 |
|
|||
|
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | 0.288148 |
|
|||
|
| 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | -0.215920 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9582
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003327
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199972
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.4660 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3840 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 30.1835 % / 69.4326 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0621
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 25 | | -0.041724 |
|
|||
|
| 5 7 | 1 1 | 55 | | -0.021133 |
|
|||
|
| 5 7 | 2 1 | 56 | | 0.037224 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.271865 |
|
|||
|
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.584564 |
|
|||
|
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.525612 |
|
|||
|
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | 0.456144 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9505
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012393
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199616
|
|||
|
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= 0.899109
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.392577 10.682561
|
|||
|
2 0.868483 23.632618
|
|||
|
3 0.910676 24.780763
|
|||
|
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= 0.910676
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.392605 10.683335
|
|||
|
2 0.867899 23.616730
|
|||
|
3 0.910087 24.764718
|
|||
|
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= 0.910087
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.392603 10.683259
|
|||
|
2 0.867929 23.617543
|
|||
|
3 0.910117 24.765537
|
|||
|
|
|||
|
Converged root to diff. -0.000030 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -195.113101146328972
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6833 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7710 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3281 % / 0.9009 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9647
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.989448 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.044983 |
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.050397 |
|
|||
|
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.036564 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9924
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198767
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022172
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.6175 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0278 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 67.5491 % / 32.4231 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0167
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 25 | | -0.009185 |
|
|||
|
| 3 1 | 1 3 | 15 | | -0.007224 |
|
|||
|
| 5 7 | 1 1 | 55 | | 0.006992 |
|
|||
|
| 5 7 | 2 1 | 56 | | -0.008770 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.203325 |
|
|||
|
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.399042 |
|
|||
|
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.788077 |
|
|||
|
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | 0.296597 |
|
|||
|
| 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | -0.214284 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003336
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199972
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.7655 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3969 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 31.9603 % / 67.6428 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0631
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 25 | | -0.042218 |
|
|||
|
| 5 7 | 1 1 | 55 | | -0.020480 |
|
|||
|
| 5 7 | 2 1 | 56 | | 0.038663 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.264688 |
|
|||
|
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.579634 |
|
|||
|
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.540421 |
|
|||
|
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | 0.450222 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9510
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012600
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199603
|
|||
|
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= 0.867929
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.392498 10.680415
|
|||
|
2 0.870035 23.674849
|
|||
|
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= 0.870035
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.392508 10.680677
|
|||
|
2 0.869931 23.672025
|
|||
|
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= 0.869931
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.392507 10.680664
|
|||
|
2 0.869936 23.672164
|
|||
|
|
|||
|
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -195.153281862543935
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6807 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7760 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3266 % / 0.8973 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9835
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.989476 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.044855 |
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.050268 |
|
|||
|
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.036437 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9924
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198772
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022126
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.6722 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0278 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 67.2154 % / 32.7567 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0167
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 25 | | -0.009333 |
|
|||
|
| 3 1 | 1 3 | 15 | | -0.007269 |
|
|||
|
| 5 7 | 1 1 | 55 | | 0.006864 |
|
|||
|
| 5 7 | 2 1 | 56 | | -0.008674 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.204150 |
|
|||
|
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.401270 |
|
|||
|
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.786033 |
|
|||
|
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | 0.298110 |
|
|||
|
| 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | -0.213973 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9775
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.003336
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199972
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.392507
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.391527 10.653988
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.391527
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.391524 10.653899
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -195.631694324563313
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6539 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8235 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3131 % / 0.8634 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1652
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 5 7 | 1 1 | 55 | | 0.989731 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.043599 |
|
|||
|
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.049004 |
|
|||
|
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.035211 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9925
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198820
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021693
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 17504
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.086368
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8032847179 21.8584890897
|
|||
|
2 0.8075629275 21.9749050945
|
|||
|
3 0.8864685648 24.1220367061
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -195.219933200079510
|
|||
|
@@ 4 2 -195.215654990490492
|
|||
|
@@ 4 3 -195.136749353238798
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8585 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0497 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9503 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9310
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.691734 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.691734 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.046993 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.046993 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.046993 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.046993 |
|
|||
|
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.063755 |
|
|||
|
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.063755 |
|
|||
|
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.063755 |
|
|||
|
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.063755 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9910
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196010
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039751
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9749 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8630 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1370 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9108
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.684121 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.684121 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.056768 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.056768 |
|
|||
|
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.067749 |
|
|||
|
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.108430 |
|
|||
|
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.108430 |
|
|||
|
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.067749 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9875
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193766
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049546
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.1220 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 2.3496 %
|
|||
|
|
|||
|
Double Excitation Contribution : 97.6504 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1551
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.108119 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.108119 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | -0.651490 |
|
|||
|
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.476824 |
|
|||
|
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.476824 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9500
|
|||
|
|
|||
|
Printed all single excitations greater than 0.030657
|
|||
|
|
|||
|
Printed all double excitations greater than 0.197636
|
|||
|
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= 0.886469
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.803335 21.859856
|
|||
|
2 0.807838 21.982401
|
|||
|
3 0.896418 24.392784
|
|||
|
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= 0.896418
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.803334 21.859841
|
|||
|
2 0.807828 21.982131
|
|||
|
3 0.895952 24.380097
|
|||
|
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= 0.895952
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.803334 21.859842
|
|||
|
2 0.807829 21.982143
|
|||
|
3 0.895974 24.380694
|
|||
|
|
|||
|
Converged root to diff. -0.000022 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -195.127243881843043
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8598 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2398 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7602 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0591
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.692422 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.692422 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.046907 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.046907 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.046907 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.046907 |
|
|||
|
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.060073 |
|
|||
|
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.060073 |
|
|||
|
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.060073 |
|
|||
|
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.060073 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9910
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196204
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038782
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9821 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4345 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5655 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1192
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.686207 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.686207 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.056813 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.056813 |
|
|||
|
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.063740 |
|
|||
|
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.099456 |
|
|||
|
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.099456 |
|
|||
|
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.063740 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9880
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194355
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047183
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.3807 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.8315 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.1685 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1366
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.095375 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.095375 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | -0.651308 |
|
|||
|
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.478406 |
|
|||
|
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.478406 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9488
|
|||
|
|
|||
|
Printed all single excitations greater than 0.027067
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198160
|
|||
|
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= 0.807829
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.803348 21.860213
|
|||
|
2 0.807922 21.984663
|
|||
|
|
|||
|
Converged root to diff. -0.000093 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -195.215296384046269
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8602 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3008 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6992 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1022
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.692642 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.692642 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.046863 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.046863 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.046863 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.046863 |
|
|||
|
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.058862 |
|
|||
|
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.058862 |
|
|||
|
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.058862 |
|
|||
|
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.058862 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9910
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196266
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038467
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9847 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6260 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3740 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1962
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.686904 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.686904 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.056823 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.056823 |
|
|||
|
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.062296 |
|
|||
|
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.096242 |
|
|||
|
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.096242 |
|
|||
|
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.062296 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194552
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046364
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.803348
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.803348 21.860215
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -195.219869757119483
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8602 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3008 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6992 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1022
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.692642 |
|
|||
|
| 7 6 | 1 1 | 30 | | -0.692642 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.046863 |
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.046863 |
|
|||
|
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.046863 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.046863 |
|
|||
|
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.058862 |
|
|||
|
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.058862 |
|
|||
|
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.058862 |
|
|||
|
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.058862 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9910
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196266
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038467
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 34965
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.048338
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.7791267902 21.2011184352
|
|||
|
2 0.8010779495 21.7984398667
|
|||
|
3 0.8433113424 22.9476689476
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -195.244091127856962
|
|||
|
@@ 4 2 -195.222139968484782
|
|||
|
@@ 4 3 -195.179906575577860
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.2011 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9676 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1586 % / 0.8738 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7910
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.701575 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.701575 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.023984 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.023984 |
|
|||
|
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.039764 |
|
|||
|
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.039764 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9943
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198965
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020321
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.7984 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4864 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1642 % / 2.3494 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2277
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | -0.696959 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.696959 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | 0.048365 |
|
|||
|
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.081515 |
|
|||
|
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.081515 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9935
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197470
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031709
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9477 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 17.9424 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1487 % / 81.9089 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4676
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | -0.299075 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.299075 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.617956 |
|
|||
|
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.431651 |
|
|||
|
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.431651 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9661
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.084717
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.181171
|
|||
|
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= 0.843311
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.779147 21.201657
|
|||
|
2 0.801622 21.813233
|
|||
|
3 0.853643 23.228799
|
|||
|
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= 0.853643
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.779156 21.201922
|
|||
|
2 0.801612 21.812960
|
|||
|
3 0.853150 23.215401
|
|||
|
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= 0.853150
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.779156 21.201909
|
|||
|
2 0.801612 21.812974
|
|||
|
3 0.853174 23.216040
|
|||
|
|
|||
|
Converged root to diff. -0.000024 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -195.170044108883388
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.2019 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0225 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1574 % / 0.8201 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0650
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.701772 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.701772 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.023840 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.023840 |
|
|||
|
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.036798 |
|
|||
|
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.036798 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9944
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199020
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019774
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8130 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0353 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1627 % / 1.8020 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0638
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | -0.698922 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.698922 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.029247 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.029247 |
|
|||
|
| 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | 0.033547 |
|
|||
|
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.069061 |
|
|||
|
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.069061 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9947
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198026
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028034
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2160 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 12.0061 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1528 % / 87.8412 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3694
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | -0.244657 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.244657 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.636794 |
|
|||
|
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.448973 |
|
|||
|
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.448973 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9635
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.069300
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.187610
|
|||
|
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= 0.801612
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.779149 21.201732
|
|||
|
2 0.801701 21.815387
|
|||
|
|
|||
|
Converged root to diff. -0.000089 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -195.221517181478561
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.2017 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0316 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1572 % / 0.8113 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1123
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.701804 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.701804 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.023812 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.023812 |
|
|||
|
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.036309 |
|
|||
|
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.036309 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9944
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199029
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019682
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.8154 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1258 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1624 % / 1.7118 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2358
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | -0.699245 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.699245 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.029220 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.029220 |
|
|||
|
| 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | 0.030715 |
|
|||
|
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.066735 |
|
|||
|
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.066735 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9947
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198117
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027380
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.779149
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.779148 21.201699
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -195.244069809401651
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.2017 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0362 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1571 % / 0.8067 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1370
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 6 7 | 1 1 | 37 | | 0.701820 |
|
|||
|
| 7 6 | 1 1 | 30 | | 0.701820 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.023792 |
|
|||
|
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.023792 |
|
|||
|
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.036047 |
|
|||
|
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.036047 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9944
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199034
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019634
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 20313
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.193563
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4204797337 11.4418355867
|
|||
|
2 0.4539201840 12.3517965266
|
|||
|
3 0.9235176524 25.1301936654
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -195.602738184295049
|
|||
|
@@ 5 2 -195.569297734046813
|
|||
|
@@ 5 3 -195.099700265567805
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4418 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7702 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2298 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4737
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | -0.694998 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.694997 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.041330 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.079725 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.041329 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.079725 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9910
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196744
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035943
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3518 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4233 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5767 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1922
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.693426 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.693429 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.056561 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.079425 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.056561 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.079425 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9903
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196391
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037824
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.1302 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0075 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9925 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0086
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | -0.004269 |
|
|||
|
| 2 6 | 2 1 | 84 | | 0.003165 |
|
|||
|
| 2 6 | 3 1 | 85 | | -0.002688 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.004269 |
|
|||
|
| 3 7 | 2 1 | 91 | | -0.003166 |
|
|||
|
| 3 7 | 3 1 | 92 | | 0.002687 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | 0.626695 |
|
|||
|
| 2 5 5 6 | 7 3 2 1 | 52 54 | 12776 | -0.299175 |
|
|||
|
| 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | -0.626694 |
|
|||
|
| 4 5 6 7 | 3 3 1 1 | 55 57 | 17607 | 0.299176 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199993
|
|||
|
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= 0.923518
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.419964 11.427788
|
|||
|
2 0.453258 12.333767
|
|||
|
3 0.942361 25.642952
|
|||
|
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= 0.942361
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.419994 11.428611
|
|||
|
2 0.453297 12.334826
|
|||
|
3 0.941164 25.610379
|
|||
|
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= 0.941164
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.419991 11.428548
|
|||
|
2 0.453294 12.334744
|
|||
|
3 0.941241 25.612460
|
|||
|
|
|||
|
Converged root to diff. -0.000076 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -195.081977316712170
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4285 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8229 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1771 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5205
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | -0.695187 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.695187 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.040611 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.078819 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.040611 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.078819 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9911
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196797
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035649
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3347 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4918 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5082 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2445
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.693673 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.693673 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.055535 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.078401 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.055535 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.078401 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9904
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196461
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037460
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.6125 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0066 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9934 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0081
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | -0.003711 |
|
|||
|
| 2 6 | 2 1 | 84 | | 0.003219 |
|
|||
|
| 2 6 | 3 1 | 85 | | -0.002669 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.003711 |
|
|||
|
| 3 7 | 2 1 | 91 | | -0.003219 |
|
|||
|
| 3 7 | 3 1 | 92 | | 0.002669 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | 0.625976 |
|
|||
|
| 2 5 5 6 | 7 3 2 1 | 52 54 | 12776 | -0.299312 |
|
|||
|
| 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | -0.625976 |
|
|||
|
| 4 5 6 7 | 3 3 1 1 | 55 57 | 17607 | 0.299312 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199993
|
|||
|
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= 0.453294
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.419311 11.410041
|
|||
|
2 0.452447 12.311698
|
|||
|
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= 0.452447
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.419310 11.410009
|
|||
|
2 0.452445 12.311659
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -195.570772763183498
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4100 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9024 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0976 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5931
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | -0.695473 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.695473 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.039568 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.077452 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.039568 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.077452 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9912
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196878
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035200
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3117 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5931 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4069 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3246
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.694037 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.694037 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.054064 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.076881 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.054064 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.076881 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9905
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196564
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036916
|
|||
|
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.419310
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.419275 11.409066
|
|||
|
|
|||
|
Converged root to diff. 0.000035 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -195.603942460080390
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4091 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9067 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0933 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5972
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | -0.695489 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.695489 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.039517 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.077383 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.039517 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.077383 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9912
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196882
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035175
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 5
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 40530
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 5
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.145151
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3792190416 10.3190750403
|
|||
|
2 0.4062100251 11.0535370618
|
|||
|
3 0.9079114810 24.7055281376
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 5 1 -195.643998876427133
|
|||
|
@@ 5 2 -195.617007892953609
|
|||
|
@@ 5 3 -195.115306437031848
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3191 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2122 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2377 % / 0.5501 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.2222
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.701428 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.701428 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.023056 |
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.020736 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.027022 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.020736 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.027022 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.023056 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199211
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017751
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0535 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1233 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1910 % / 0.6857 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6332
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | -0.703038 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.703038 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.029545 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.027278 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.029545 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.027278 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9959
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199121
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018726
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.7055 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0029 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0446 % / 99.9524 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0054
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.003631 |
|
|||
|
| 2 6 | 3 1 | 85 | | 0.001105 |
|
|||
|
| 3 7 | 1 1 | 90 | | -0.003631 |
|
|||
|
| 3 7 | 3 1 | 92 | | -0.001105 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | 0.693538 |
|
|||
|
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.693537 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9808
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001084
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199997
|
|||
|
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= 0.907911
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.378668 10.304085
|
|||
|
2 0.405707 11.039847
|
|||
|
3 0.923628 25.133197
|
|||
|
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= 0.923628
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.378716 10.305381
|
|||
|
2 0.405753 11.041108
|
|||
|
3 0.922668 25.107087
|
|||
|
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= 0.922668
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.378713 10.305302
|
|||
|
2 0.405750 11.041031
|
|||
|
3 0.922727 25.108689
|
|||
|
|
|||
|
Converged root to diff. -0.000059 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 3 -195.100490559799113
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3053 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2246 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2333 % / 0.5421 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.3124
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.701471 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.701471 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.022678 |
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.020431 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.026716 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.020431 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.026716 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.022678 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199223
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017611
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0410 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1370 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1881 % / 0.6749 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7179
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | -0.703086 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.703086 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.029141 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.026953 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.029141 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.026953 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9959
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199135
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018580
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.1087 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0025 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0464 % / 99.9511 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0050
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.003309 |
|
|||
|
| 2 6 | 3 1 | 85 | | 0.001099 |
|
|||
|
| 3 7 | 1 1 | 90 | | -0.003309 |
|
|||
|
| 3 7 | 3 1 | 92 | | -0.001099 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | 0.693014 |
|
|||
|
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.693014 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9801
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.000998
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199998
|
|||
|
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= 0.405750
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.377805 10.280610
|
|||
|
2 0.404922 11.018484
|
|||
|
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= 0.404922
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.377804 10.280561
|
|||
|
2 0.404920 11.018436
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 2 -195.618297836232188
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2806 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2450 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2263 % / 0.5287 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4652
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.701542 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.701542 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.022070 |
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.019938 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.026194 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.019938 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.026194 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.022070 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199244
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017378
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0184 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1595 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1835 % / 0.6570 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8619
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | -0.703167 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.703167 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.028475 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.026409 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.028475 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.026409 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9959
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199158
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018335
|
|||
|
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.377804
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.377769 10.279607
|
|||
|
|
|||
|
Converged root to diff. 0.000035 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 5 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 5 1 -195.645449299434404
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2796 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2459 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2260 % / 0.5281 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4720
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 6 | 1 1 | 83 | | 0.701545 |
|
|||
|
| 3 7 | 1 1 | 90 | | 0.701545 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.022047 |
|
|||
|
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.019918 |
|
|||
|
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.026172 |
|
|||
|
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.019918 |
|
|||
|
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.026172 |
|
|||
|
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.022047 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199244
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017368
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.118407
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4549051484 12.3785987709
|
|||
|
2 0.5488545083 14.9350908996
|
|||
|
3 0.8781715544 23.8962635698
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -195.568312769658860
|
|||
|
@@ 6 2 -195.474363409753124
|
|||
|
@@ 6 3 -195.145046363584385
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3786 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8919 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1081 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5834
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.946293 |
|
|||
|
| 1 6 | 2 1 | 54 | | -0.265191 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | 0.035650 |
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.084817 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.062110 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196867
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035260
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9351 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6394 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3606 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6832
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.260761 |
|
|||
|
| 1 6 | 2 1 | 54 | | 0.940724 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | 0.059730 |
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.067012 |
|
|||
|
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.101836 |
|
|||
|
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.077671 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9886
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195591
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041764
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.8963 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0495 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9505 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0223
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.013785 |
|
|||
|
| 1 6 | 2 1 | 54 | | -0.005770 |
|
|||
|
| 1 6 | 4 1 | 56 | | 0.005692 |
|
|||
|
| 2 5 | 1 2 | 46 | | 0.011956 |
|
|||
|
| 5 2 | 1 1 | 22 | | 0.007825 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.572186 |
|
|||
|
| 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | -0.780022 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9676
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004450
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199950
|
|||
|
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= 0.878172
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.454523 12.368188
|
|||
|
2 0.548558 14.927025
|
|||
|
3 0.895641 24.371626
|
|||
|
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= 0.895641
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.454546 12.368834
|
|||
|
2 0.548578 14.927572
|
|||
|
3 0.894481 24.340076
|
|||
|
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= 0.894481
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.454544 12.368779
|
|||
|
2 0.548576 14.927513
|
|||
|
3 0.894554 24.342059
|
|||
|
|
|||
|
Converged root to diff. -0.000073 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -195.128663664266412
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3688 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9351 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0649 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6238
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.946280 |
|
|||
|
| 1 6 | 2 1 | 54 | | -0.266047 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | 0.035419 |
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.083937 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.061265 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196911
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035014
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9275 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7631 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2369 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7542
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.261871 |
|
|||
|
| 1 6 | 2 1 | 54 | | 0.941073 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | 0.056681 |
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.064232 |
|
|||
|
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.100758 |
|
|||
|
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.076623 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195717
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041167
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.3421 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0523 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9477 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0229
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.014611 |
|
|||
|
| 1 6 | 4 1 | 56 | | 0.005267 |
|
|||
|
| 2 5 | 1 2 | 46 | | 0.012976 |
|
|||
|
| 5 2 | 1 1 | 22 | | 0.008806 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.588607 |
|
|||
|
| 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | -0.768227 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9680
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004575
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199948
|
|||
|
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= 0.548576
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.454116 12.357117
|
|||
|
2 0.548221 14.917844
|
|||
|
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= 0.548221
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.454115 12.357104
|
|||
|
2 0.548220 14.917830
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -195.474997747475356
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3571 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9899 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0101 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6764
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.946272 |
|
|||
|
| 1 6 | 2 1 | 54 | | -0.267098 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | 0.035107 |
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.082809 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.060203 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196967
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034699
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9178 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9081 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0919 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8413
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.263201 |
|
|||
|
| 1 6 | 2 1 | 54 | | 0.941472 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | 0.053234 |
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.061023 |
|
|||
|
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.099369 |
|
|||
|
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.075275 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195865
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040457
|
|||
|
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.454115
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.454016 12.354414
|
|||
|
|
|||
|
Converged root to diff. 0.000099 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -195.569201542566020
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3544 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0027 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9973 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6889
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.946324 |
|
|||
|
| 1 6 | 2 1 | 54 | | -0.267153 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | 0.035027 |
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.082543 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.059955 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196980
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034625
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 6
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 6
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.096201
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4310824283 11.7303495838
|
|||
|
2 0.5411472289 14.7253651586
|
|||
|
3 0.8611705852 23.4336436631
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 6 1 -195.592135489669630
|
|||
|
@@ 6 2 -195.482070689155250
|
|||
|
@@ 6 3 -195.162047332851216
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7303 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0983 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2317 % / 0.6700 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4834
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.974283 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.038838 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.024671 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.032564 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199096
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018992
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7254 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7374 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3207 % / 0.9419 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8431
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 54 | | 0.973800 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | 0.031188 |
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | 0.023900 |
|
|||
|
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.045524 |
|
|||
|
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.031085 |
|
|||
|
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.040389 |
|
|||
|
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | -0.026420 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198733
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022473
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4336 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4617 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 7.1315 % / 92.4068 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0681
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.039846 |
|
|||
|
| 1 6 | 2 1 | 54 | | 0.051715 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.377851 |
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | 0.330002 |
|
|||
|
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.262195 |
|
|||
|
| 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | 0.791894 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013589
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199538
|
|||
|
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= 0.861171
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.430691 11.719690
|
|||
|
2 0.540784 14.715482
|
|||
|
3 0.877239 23.870880
|
|||
|
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= 0.877239
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.430731 11.720781
|
|||
|
2 0.540805 14.716051
|
|||
|
3 0.876229 23.843400
|
|||
|
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= 0.876229
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.430728 11.720711
|
|||
|
2 0.540802 14.715959
|
|||
|
3 0.876293 23.845136
|
|||
|
|
|||
|
Converged root to diff. -0.000064 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 3 -195.146925265192095
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7207 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1114 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2285 % / 0.6601 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5612
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.974270 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.038395 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.024268 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.032153 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199109
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018853
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7160 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7764 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3087 % / 0.9149 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9846
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 54 | | 0.973879 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | 0.029661 |
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | 0.022883 |
|
|||
|
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.044990 |
|
|||
|
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.030606 |
|
|||
|
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.039876 |
|
|||
|
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | -0.024898 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9772
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198773
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022124
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.8451 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3891 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 8.1666 % / 91.4443 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0625
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.036486 |
|
|||
|
| 1 6 | 2 1 | 54 | | 0.046551 |
|
|||
|
| 2 5 | 1 2 | 46 | | 0.013095 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.356532 |
|
|||
|
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | 0.346099 |
|
|||
|
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.280562 |
|
|||
|
| 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | 0.788146 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9749
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012475
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199611
|
|||
|
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= 0.540802
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.430270 11.708244
|
|||
|
2 0.540374 14.704337
|
|||
|
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= 0.540374
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.430269 11.708220
|
|||
|
2 0.540373 14.704305
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 2 -195.482844619599206
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7082 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1264 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2247 % / 0.6489 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6519
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.974249 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.037888 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.023818 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.031674 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199124
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018694
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7043 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8210 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2955 % / 0.8836 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1550
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 2 1 | 54 | | 0.973967 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | 0.027932 |
|
|||
|
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.044331 |
|
|||
|
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.030001 |
|
|||
|
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.039236 |
|
|||
|
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | -0.023264 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9769
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198817
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021717
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.430269
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.430147 11.704889
|
|||
|
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.430147
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.430147 11.704882
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 6 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 6 1 -195.593071394400198
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7049 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1308 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2237 % / 0.6456 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6792
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 6 | 1 1 | 53 | | 0.974266 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.037737 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.023686 |
|
|||
|
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.031533 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199129
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018646
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 18904
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.118407
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4549051484 12.3785987710
|
|||
|
2 0.5488545083 14.9350908996
|
|||
|
3 0.8781715544 23.8962635697
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -195.568312769656927
|
|||
|
@@ 7 2 -195.474363409753778
|
|||
|
@@ 7 3 -195.145046363587056
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3786 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8919 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1081 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5834
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.946293 |
|
|||
|
| 1 7 | 2 1 | 57 | | -0.265191 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | 0.035650 |
|
|||
|
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.062110 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.084817 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9890
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196867
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035260
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9351 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6394 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3606 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6832
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.260761 |
|
|||
|
| 1 7 | 2 1 | 57 | | 0.940724 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | 0.059730 |
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.067012 |
|
|||
|
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.077671 |
|
|||
|
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.101836 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9886
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195591
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041764
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.8963 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0495 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9505 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0223
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.013785 |
|
|||
|
| 1 7 | 2 1 | 57 | | -0.005770 |
|
|||
|
| 1 7 | 4 1 | 59 | | 0.005692 |
|
|||
|
| 3 5 | 1 2 | 46 | | 0.011956 |
|
|||
|
| 5 3 | 1 1 | 25 | | 0.007825 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.572187 |
|
|||
|
| 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | -0.780022 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9676
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004450
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199950
|
|||
|
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= 0.878172
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.454523 12.368188
|
|||
|
2 0.548558 14.927025
|
|||
|
3 0.895641 24.371626
|
|||
|
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= 0.895641
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.454546 12.368834
|
|||
|
2 0.548578 14.927572
|
|||
|
3 0.894481 24.340076
|
|||
|
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= 0.894481
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.454544 12.368779
|
|||
|
2 0.548576 14.927513
|
|||
|
3 0.894554 24.342059
|
|||
|
|
|||
|
Converged root to diff. -0.000073 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -195.128663664263570
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3688 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9351 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0649 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6238
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.946280 |
|
|||
|
| 1 7 | 2 1 | 57 | | -0.266047 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | 0.035419 |
|
|||
|
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.061265 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.083937 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9891
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196911
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035014
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9275 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7631 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2369 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7542
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.261871 |
|
|||
|
| 1 7 | 2 1 | 57 | | 0.941073 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | 0.056681 |
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.064232 |
|
|||
|
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.076623 |
|
|||
|
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.100758 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9887
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195717
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041167
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.3421 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0523 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9477 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0229
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.014611 |
|
|||
|
| 1 7 | 4 1 | 59 | | 0.005267 |
|
|||
|
| 3 5 | 1 2 | 46 | | 0.012976 |
|
|||
|
| 5 3 | 1 1 | 25 | | 0.008806 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.588607 |
|
|||
|
| 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | -0.768226 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9680
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004575
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199948
|
|||
|
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= 0.548576
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.454116 12.357117
|
|||
|
2 0.548221 14.917844
|
|||
|
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= 0.548221
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.454115 12.357104
|
|||
|
2 0.548220 14.917830
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -195.474997747475356
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3571 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9899 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0101 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6764
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.946272 |
|
|||
|
| 1 7 | 2 1 | 57 | | -0.267098 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | 0.035107 |
|
|||
|
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.060203 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.082809 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196967
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034699
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9178 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9081 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0919 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8413
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.263201 |
|
|||
|
| 1 7 | 2 1 | 57 | | 0.941472 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | 0.053234 |
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.061023 |
|
|||
|
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.075275 |
|
|||
|
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.099369 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9888
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195865
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040457
|
|||
|
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.454115
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.454016 12.354414
|
|||
|
|
|||
|
Converged root to diff. 0.000099 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -195.569201542565992
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3544 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0027 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9973 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6889
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.946324 |
|
|||
|
| 1 7 | 2 1 | 57 | | -0.267153 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | 0.035027 |
|
|||
|
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.059955 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.082543 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196980
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034625
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 7
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 37740
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 7
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.096201
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4310824283 11.7303495839
|
|||
|
2 0.5411472289 14.7253651587
|
|||
|
3 0.8611705851 23.4336436613
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 7 1 -195.592135489665878
|
|||
|
@@ 7 2 -195.482070689151982
|
|||
|
@@ 7 3 -195.162047332918064
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7303 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0983 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2317 % / 0.6700 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4834
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.974283 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.024671 |
|
|||
|
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.032564 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.038838 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199096
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018992
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7254 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7374 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3207 % / 0.9419 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8431
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 57 | | 0.973800 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | 0.026420 |
|
|||
|
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | 0.031188 |
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | 0.023900 |
|
|||
|
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.031085 |
|
|||
|
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.040389 |
|
|||
|
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.045524 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198733
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022473
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.4336 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.4617 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 7.1315 % / 92.4068 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0681
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.039846 |
|
|||
|
| 1 7 | 2 1 | 57 | | 0.051715 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.262195 |
|
|||
|
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.377848 |
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | 0.329999 |
|
|||
|
| 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | 0.791897 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.013589
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199538
|
|||
|
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= 0.861171
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.430691 11.719690
|
|||
|
2 0.540784 14.715482
|
|||
|
3 0.877239 23.870880
|
|||
|
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= 0.877239
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.430731 11.720781
|
|||
|
2 0.540805 14.716051
|
|||
|
3 0.876229 23.843400
|
|||
|
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= 0.876229
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.430728 11.720711
|
|||
|
2 0.540802 14.715959
|
|||
|
3 0.876293 23.845136
|
|||
|
|
|||
|
Converged root to diff. -0.000064 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 3 -195.146925265189452
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7207 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1114 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2285 % / 0.6601 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5612
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.974270 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.024268 |
|
|||
|
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.032153 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.038395 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199109
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018853
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7160 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7764 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3087 % / 0.9149 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9846
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 57 | | 0.973879 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | 0.024898 |
|
|||
|
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | 0.029661 |
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | 0.022883 |
|
|||
|
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.030606 |
|
|||
|
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.039876 |
|
|||
|
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.044990 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9772
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198773
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022124
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.8451 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.3891 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 8.1666 % / 91.4443 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0625
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.036486 |
|
|||
|
| 1 7 | 2 1 | 57 | | 0.046551 |
|
|||
|
| 3 5 | 1 2 | 46 | | 0.013095 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.280562 |
|
|||
|
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.356533 |
|
|||
|
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | 0.346100 |
|
|||
|
| 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | 0.788144 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9749
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.012475
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199611
|
|||
|
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= 0.540802
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.430270 11.708244
|
|||
|
2 0.540374 14.704337
|
|||
|
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= 0.540374
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.430269 11.708220
|
|||
|
2 0.540373 14.704305
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 2 -195.482844619599092
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7082 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1264 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2247 % / 0.6489 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6519
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.974249 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.023818 |
|
|||
|
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.031674 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.037888 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199124
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018694
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7043 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8210 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2955 % / 0.8836 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1550
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 2 1 | 57 | | 0.973967 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | 0.023264 |
|
|||
|
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | 0.027932 |
|
|||
|
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.030001 |
|
|||
|
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.039236 |
|
|||
|
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.044331 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9769
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198817
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021717
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.430269
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.430147 11.704889
|
|||
|
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.430147
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.430147 11.704882
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 7 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 7 1 -195.593071394400255
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7049 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1308 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2237 % / 0.6456 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6792
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 7 | 1 1 | 56 | | 0.974266 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.023686 |
|
|||
|
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.031533 |
|
|||
|
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.037737 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199129
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018646
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 17504
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.169564
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4204279886 11.4404275302
|
|||
|
2 0.4257855311 11.5862136782
|
|||
|
3 0.9253548107 25.1801852832
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -195.602789929420879
|
|||
|
@@ 8 2 -195.597432386897083
|
|||
|
@@ 8 3 -195.097863107361803
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4404 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7757 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2243 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4785
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.695018 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.695017 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.055754 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.065132 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.055754 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.065132 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9904
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196749
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035913
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5862 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9466 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0534 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6347
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.695558 |
|
|||
|
| 3 6 | 1 1 | 30 | | -0.695558 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.052119 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.065448 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.052119 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.065448 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196923
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034948
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.1802 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0074 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9926 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0086
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | -0.004208 |
|
|||
|
| 2 7 | 2 1 | 38 | | 0.003172 |
|
|||
|
| 2 7 | 3 1 | 39 | | -0.002684 |
|
|||
|
| 3 6 | 1 1 | 30 | | -0.004208 |
|
|||
|
| 3 6 | 2 1 | 31 | | 0.003171 |
|
|||
|
| 3 6 | 3 1 | 32 | | -0.002684 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.626604 |
|
|||
|
| 1 8 6 6 | 3 3 1 1 | 55 54 | 7787 | -0.299189 |
|
|||
|
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | 0.626643 |
|
|||
|
| 3 5 5 6 | 7 6 2 1 | 52 57 | 12612 | -0.299182 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9820
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199993
|
|||
|
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= 0.925355
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.419967 11.427872
|
|||
|
2 0.425307 11.573204
|
|||
|
3 0.942245 25.639795
|
|||
|
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= 0.942245
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.419994 11.428610
|
|||
|
2 0.425335 11.573964
|
|||
|
3 0.941172 25.610581
|
|||
|
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= 0.941172
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.419992 11.428554
|
|||
|
2 0.425333 11.573905
|
|||
|
3 0.941240 25.612448
|
|||
|
|
|||
|
Converged root to diff. -0.000069 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -195.081977726424611
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4286 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8229 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1771 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5205
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.695187 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.695187 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.055032 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.064400 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.055032 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.064400 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9904
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196797
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035649
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5739 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9914 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0086 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6779
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.695719 |
|
|||
|
| 3 6 | 1 1 | 30 | | -0.695719 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.051404 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.064695 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.051404 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.064695 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196968
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034690
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.6124 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0066 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.9934 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0081
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | -0.003711 |
|
|||
|
| 2 7 | 2 1 | 38 | | 0.003219 |
|
|||
|
| 2 7 | 3 1 | 39 | | -0.002668 |
|
|||
|
| 3 6 | 1 1 | 30 | | -0.003711 |
|
|||
|
| 3 6 | 2 1 | 31 | | 0.003219 |
|
|||
|
| 3 6 | 3 1 | 32 | | -0.002668 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.625952 |
|
|||
|
| 1 8 6 6 | 3 3 1 1 | 55 54 | 7787 | -0.299315 |
|
|||
|
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | 0.625999 |
|
|||
|
| 3 5 5 6 | 7 6 2 1 | 52 57 | 12612 | -0.299315 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
Printed all single excitations greater than 0.002000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199993
|
|||
|
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= 0.425333
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.419280 11.409186
|
|||
|
2 0.424595 11.553819
|
|||
|
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= 0.424595
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.419279 11.409159
|
|||
|
2 0.424594 11.553791
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -195.598623903693777
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4092 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9062 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0938 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5967
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.695487 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.695487 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.053779 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.063123 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.053779 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.063123 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9905
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196882
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035178
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5538 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0704 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9296 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7562
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.696003 |
|
|||
|
| 3 6 | 1 1 | 30 | | -0.696003 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.050177 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.063389 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.050177 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.063389 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197049
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034232
|
|||
|
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.419279
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.419272 11.408965
|
|||
|
|
|||
|
Converged root to diff. 0.000007 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -195.603946147265447
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4090 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9062 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0938 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5967
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.695487 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.695487 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.053779 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.063123 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.053779 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.063123 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9905
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196882
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035178
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 8
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 34965
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 8
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 1.124473
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4061616470 11.0522206291
|
|||
|
2 0.4283109870 11.6549348274
|
|||
|
3 0.8758488644 23.8330599602
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 8 1 -195.617056270968192
|
|||
|
@@ 8 2 -195.594906931057352
|
|||
|
@@ 8 3 -195.147369053568809
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0522 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1246 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1908 % / 0.6846 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6412
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.703043 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.703043 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.026861 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.029887 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.026861 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.029887 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9959
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199123
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018712
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6549 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0476 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2058 % / 0.7466 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1981
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | -0.703076 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.703076 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.028588 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.029873 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.028588 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.029873 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9960
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199045
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019518
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.8331 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0494 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 30.2172 % / 69.7334 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0222
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | -0.013662 |
|
|||
|
| 2 7 | 2 1 | 38 | | 0.004978 |
|
|||
|
| 2 7 | 3 1 | 39 | | -0.005404 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.013662 |
|
|||
|
| 3 6 | 2 1 | 31 | | -0.004978 |
|
|||
|
| 3 6 | 3 1 | 32 | | 0.005404 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.543214 |
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.525909 |
|
|||
|
| 1 8 6 6 | 3 3 1 1 | 55 54 | (-) 7787 | -0.245254 |
|
|||
|
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.525909 |
|
|||
|
| 3 5 5 6 | 7 6 2 1 | 52 57 | (-) 12612 | 0.245254 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004444
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199951
|
|||
|
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= 0.875849
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.405647 11.038205
|
|||
|
2 0.427832 11.641909
|
|||
|
3 0.893609 24.316331
|
|||
|
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= 0.893609
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.405698 11.039601
|
|||
|
2 0.427883 11.643292
|
|||
|
3 0.892446 24.284684
|
|||
|
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= 0.892446
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.405695 11.039509
|
|||
|
2 0.427880 11.643201
|
|||
|
3 0.892522 24.286768
|
|||
|
|
|||
|
Converged root to diff. -0.000077 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 3 -195.130695597903838
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0395 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1387 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1878 % / 0.6736 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7284
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.703092 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.703092 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.026485 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.029517 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.026485 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.029517 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9959
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199137
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018562
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6432 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0634 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2025 % / 0.7341 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2845
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | -0.703132 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.703132 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.028197 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.029489 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.028197 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.029489 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9961
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199061
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019356
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.2868 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0429 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 26.7389 % / 73.2182 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0207
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | -0.012296 |
|
|||
|
| 2 7 | 2 1 | 38 | | 0.005219 |
|
|||
|
| 2 7 | 3 1 | 39 | | -0.005422 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.012296 |
|
|||
|
| 3 6 | 2 1 | 31 | | -0.005219 |
|
|||
|
| 3 6 | 3 1 | 32 | | 0.005422 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.510746 |
|
|||
|
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.538255 |
|
|||
|
| 1 8 6 6 | 3 3 1 1 | 55 54 | (-) 7787 | -0.251593 |
|
|||
|
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.538255 |
|
|||
|
| 3 5 5 6 | 7 6 2 1 | 52 57 | (-) 12612 | 0.251593 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.004142
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199957
|
|||
|
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= 0.427880
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.404950 11.019260
|
|||
|
2 0.427189 11.624403
|
|||
|
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= 0.427189
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.404949 11.019219
|
|||
|
2 0.427187 11.624363
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 2 -195.596030435511011
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0192 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1587 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1836 % / 0.6577 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8564
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.703164 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.703164 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.025946 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.028983 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.025946 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.028983 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9959
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199157
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018345
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6244 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0859 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1979 % / 0.7163 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4112
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | -0.703212 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.703212 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.027630 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.028940 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.027630 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.028940 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9961
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199084
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019122
|
|||
|
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.404949
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.404923 11.018503
|
|||
|
|
|||
|
Converged root to diff. 0.000026 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 8 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 8 1 -195.618295384493820
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0185 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1595 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1835 % / 0.6570 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8617
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 7 | 1 1 | 37 | | 0.703167 |
|
|||
|
| 3 6 | 1 1 | 30 | | 0.703167 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.025925 |
|
|||
|
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.028963 |
|
|||
|
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.025925 |
|
|||
|
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.028963 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9959
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199158
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018336
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -195.4947421374
|
|||
|
Total MP2 energy: -196.0117027881
|
|||
|
Total CC2 energy: -196.0133483684
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.8132831 | 22.13056 | 178495.005 | 98.45 |
|
|||
|
| ^1Ag | 2 | 0.9586987 | 26.08752 | 210410.033 | 97.63 |
|
|||
|
| ^1Ag | 3 | 1.3372777 | 36.38918 | 293498.527 | 95.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.7471241 | 20.33028 | 163974.778 | 99.54 |
|
|||
|
| ^3Ag | 2 | 0.7814503 | 21.26435 | 171508.522 | 99.44 |
|
|||
|
| ^3Ag | 3 | 1.2610387 | 34.31461 | 276765.995 | 98.93 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.4014369 | 10.92365 | 88105.205 | 96.93 |
|
|||
|
| ^1B3u | 2 | 1.2699915 | 34.55823 | 278730.920 | 96.87 |
|
|||
|
| ^1B3u | 3 | 1.3377880 | 36.40306 | 293610.519 | 96.43 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.3834262 | 10.43356 | 84152.330 | 98.99 |
|
|||
|
| ^3B3u | 2 | 1.2285413 | 33.43031 | 269633.650 | 99.11 |
|
|||
|
| ^3B3u | 3 | 1.3246491 | 36.04554 | 290726.866 | 98.85 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.4014371 | 10.92366 | 88105.262 | 96.93 |
|
|||
|
| ^1B2u | 2 | 1.2699917 | 34.55823 | 278730.964 | 96.87 |
|
|||
|
| ^1B2u | 3 | 1.3377878 | 36.40306 | 293610.479 | 96.43 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.3834262 | 10.43356 | 84152.314 | 98.99 |
|
|||
|
| ^3B2u | 2 | 1.2285413 | 33.43031 | 269633.652 | 99.11 |
|
|||
|
| ^3B2u | 3 | 1.3246493 | 36.04554 | 290726.917 | 98.85 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.8065533 | 21.94743 | 177017.978 | 98.19 |
|
|||
|
| ^1B1g | 2 | 0.8132827 | 22.13055 | 178494.909 | 97.97 |
|
|||
|
| ^1B1g | 3 | 1.5532593 | 42.26634 | 340901.010 | 0.02 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.7814494 | 21.26432 | 171508.309 | 99.44 |
|
|||
|
| ^3B1g | 2 | 0.8067900 | 21.95387 | 177069.939 | 99.36 |
|
|||
|
| ^3B1g | 3 | 1.5532575 | 42.26629 | 340900.619 | 0.06 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.4175453 | 11.36198 | 91640.593 | 97.75 |
|
|||
|
| ^1B1u | 2 | 0.4505828 | 12.26098 | 98891.490 | 97.48 |
|
|||
|
| ^1B1u | 3 | 1.2981177 | 35.32358 | 284903.903 | 95.70 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.3751611 | 10.20865 | 82338.333 | 99.37 |
|
|||
|
| ^3B1u | 2 | 0.4020556 | 10.94049 | 88240.993 | 99.30 |
|
|||
|
| ^3B1u | 3 | 1.2473563 | 33.94229 | 273763.063 | 98.85 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.4520613 | 12.30121 | 99215.979 | 97.77 |
|
|||
|
| ^1B2g | 2 | 0.5456930 | 14.84906 | 119765.778 | 97.20 |
|
|||
|
| ^1B2g | 3 | 1.3484556 | 36.69334 | 295951.797 | 95.86 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.4277897 | 11.64075 | 93888.995 | 99.28 |
|
|||
|
| ^3B2g | 2 | 0.5368492 | 14.60841 | 117824.772 | 99.11 |
|
|||
|
| ^3B2g | 3 | 1.3280866 | 36.13907 | 291481.309 | 99.23 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.4520612 | 12.30121 | 99215.970 | 97.77 |
|
|||
|
| ^1B3g | 2 | 0.5456930 | 14.84906 | 119765.765 | 97.20 |
|
|||
|
| ^1B3g | 3 | 1.3484552 | 36.69333 | 295951.700 | 95.86 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.4277899 | 11.64075 | 93889.026 | 99.28 |
|
|||
|
| ^3B3g | 2 | 0.5368485 | 14.60839 | 117824.633 | 99.11 |
|
|||
|
| ^3B3g | 3 | 1.3280851 | 36.13903 | 291480.991 | 99.23 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.4175453 | 11.36199 | 91640.597 | 97.75 |
|
|||
|
| ^1Au | 2 | 0.4225862 | 11.49916 | 92746.960 | 97.83 |
|
|||
|
| ^1Au | 3 | 1.6775963 | 45.64972 | 368189.826 | 0.04 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.4020556 | 10.94049 | 88240.993 | 99.30 |
|
|||
|
| ^3Au | 2 | 0.4245881 | 11.55363 | 93186.311 | 99.25 |
|
|||
|
| ^3Au | 3 | 1.6777689 | 45.65441 | 368227.705 | 0.00 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -195.2000652770
|
|||
|
2 ^1Ag -195.0546497082
|
|||
|
3 ^1Ag -194.6760706729
|
|||
|
1 ^3Ag -195.2662243019
|
|||
|
2 ^3Ag -195.2318980362
|
|||
|
3 ^3Ag -194.7523096963
|
|||
|
1 ^1B3u -195.6119115122
|
|||
|
2 ^1B3u -194.7433568400
|
|||
|
3 ^1B3u -194.6755603996
|
|||
|
1 ^3B3u -195.6299221388
|
|||
|
2 ^3B3u -194.7848070525
|
|||
|
3 ^3B3u -194.6886992896
|
|||
|
1 ^1B2u -195.6119112557
|
|||
|
2 ^1B2u -194.7433566381
|
|||
|
3 ^1B2u -194.6755605784
|
|||
|
1 ^3B2u -195.6299222091
|
|||
|
2 ^3B2u -194.7848070415
|
|||
|
3 ^3B2u -194.6886990548
|
|||
|
1 ^1B1g -195.2067951090
|
|||
|
2 ^1B1g -195.2000657126
|
|||
|
3 ^1B1g -194.4600890641
|
|||
|
1 ^3B1g -195.2318990064
|
|||
|
2 ^3B1g -195.2065583541
|
|||
|
3 ^3B1g -194.4600908481
|
|||
|
1 ^1B1u -195.5958031015
|
|||
|
2 ^1B1u -195.5627655800
|
|||
|
3 ^1B1u -194.7152306582
|
|||
|
1 ^3B1u -195.6381873134
|
|||
|
2 ^3B1u -195.6112928170
|
|||
|
3 ^3B1u -194.7659920617
|
|||
|
1 ^1B2g -195.5612871001
|
|||
|
2 ^1B2g -195.4676553277
|
|||
|
3 ^1B2g -194.6648927504
|
|||
|
1 ^3B2g -195.5855586247
|
|||
|
2 ^3B2g -195.4764992031
|
|||
|
3 ^3B2g -194.6852617932
|
|||
|
1 ^1B3g -195.5612871415
|
|||
|
2 ^1B3g -195.4676553873
|
|||
|
3 ^1B3g -194.6648931934
|
|||
|
1 ^3B3g -195.5855584868
|
|||
|
2 ^3B3g -195.4764998353
|
|||
|
3 ^3B3g -194.6852632393
|
|||
|
1 ^1Au -195.5958030834
|
|||
|
2 ^1Au -195.5907621214
|
|||
|
3 ^1Au -194.3357520672
|
|||
|
1 ^3Au -195.6112928164
|
|||
|
2 ^3Au -195.5887602902
|
|||
|
3 ^3Au -194.3355794773
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -195.4947421374
|
|||
|
Total RSTAR energy: -196.0133483684
|
|||
|
Total CCSD energy: -196.0138537847
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.8095042 | 22.02773 | 177665.627 | 97.94 |
|
|||
|
| ^1Ag | 2 | 0.9643252 | 26.24062 | 211644.921 | 97.06 |
|
|||
|
| ^1Ag | 3 | 1.0693359 | 29.09811 | 234692.099 | 1.35 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.7442340 | 20.25164 | 163340.479 | 99.51 |
|
|||
|
| ^3Ag | 2 | 0.7788025 | 21.19229 | 170927.388 | 99.36 |
|
|||
|
| ^3Ag | 3 | 1.1156459 | 30.35827 | 244855.978 | 0.47 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.4075791 | 11.09079 | 89453.263 | 96.93 |
|
|||
|
| ^1B3u | 2 | 1.1153984 | 30.35153 | 244801.649 | 0.03 |
|
|||
|
| ^1B3u | 3 | 1.2134442 | 33.01950 | 266320.215 | 12.94 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.3890216 | 10.58582 | 85380.364 | 99.09 |
|
|||
|
| ^3B3u | 2 | 1.0644808 | 28.96600 | 233626.533 | 0.08 |
|
|||
|
| ^3B3u | 3 | 1.1109725 | 30.23110 | 243830.277 | 1.68 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.4075791 | 11.09079 | 89453.263 | 96.93 |
|
|||
|
| ^1B2u | 2 | 1.1153984 | 30.35153 | 244801.649 | 0.03 |
|
|||
|
| ^1B2u | 3 | 1.2134442 | 33.01950 | 266320.215 | 12.94 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.3890216 | 10.58582 | 85380.364 | 99.09 |
|
|||
|
| ^3B2u | 2 | 1.0644808 | 28.96600 | 233626.534 | 0.08 |
|
|||
|
| ^3B2u | 3 | 1.1109725 | 30.23110 | 243830.277 | 1.68 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.8036204 | 21.86762 | 176374.295 | 97.59 |
|
|||
|
| ^1B1g | 2 | 0.8095043 | 22.02773 | 177665.666 | 97.11 |
|
|||
|
| ^1B1g | 3 | 1.0863676 | 29.56157 | 238430.135 | 0.21 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.7788025 | 21.19229 | 170927.388 | 99.36 |
|
|||
|
| ^3B1g | 2 | 0.8031916 | 21.85596 | 176280.185 | 99.21 |
|
|||
|
| ^3B1g | 3 | 1.0483379 | 28.52672 | 230083.569 | 0.46 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.4177782 | 11.36832 | 91691.706 | 97.44 |
|
|||
|
| ^1B1u | 2 | 0.4514013 | 12.28325 | 99071.125 | 97.22 |
|
|||
|
| ^1B1u | 3 | 1.1935627 | 32.47849 | 261956.739 | 1.70 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.3750472 | 10.20555 | 82313.355 | 99.37 |
|
|||
|
| ^3B1u | 2 | 0.4026984 | 10.95798 | 88382.077 | 99.30 |
|
|||
|
| ^3B1u | 3 | 1.1451508 | 31.16114 | 251331.554 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.4529651 | 12.32581 | 99414.347 | 97.52 |
|
|||
|
| ^1B2g | 2 | 0.5475945 | 14.90080 | 120183.101 | 96.92 |
|
|||
|
| ^1B2g | 3 | 1.1184073 | 30.43341 | 245462.019 | 0.26 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.4286097 | 11.66306 | 94068.946 | 99.28 |
|
|||
|
| ^3B2g | 2 | 0.5388390 | 14.66256 | 118261.497 | 99.13 |
|
|||
|
| ^3B2g | 3 | 1.0962006 | 29.82913 | 240588.211 | 0.32 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.4529651 | 12.32581 | 99414.347 | 97.52 |
|
|||
|
| ^1B3g | 2 | 0.5475945 | 14.90080 | 120183.101 | 96.92 |
|
|||
|
| ^1B3g | 3 | 1.1184073 | 30.43341 | 245462.019 | 0.26 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.4286097 | 11.66306 | 94068.945 | 99.28 |
|
|||
|
| ^3B3g | 2 | 0.5388390 | 14.66256 | 118261.496 | 99.13 |
|
|||
|
| ^3B3g | 3 | 1.0962006 | 29.82913 | 240588.211 | 0.32 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.4177780 | 11.36832 | 91691.675 | 97.44 |
|
|||
|
| ^1Au | 2 | 0.4229002 | 11.50770 | 92815.860 | 97.57 |
|
|||
|
| ^1Au | 3 | 1.1695636 | 31.82544 | 256689.534 | 0.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.4026983 | 10.95798 | 88382.056 | 99.30 |
|
|||
|
| ^3Au | 2 | 0.4253062 | 11.57317 | 93343.912 | 99.25 |
|
|||
|
| ^3Au | 3 | 1.1244728 | 30.59846 | 246793.248 | 0.02 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -195.2043496198
|
|||
|
2 ^1Ag -195.0495285630
|
|||
|
3 ^1Ag -194.9445178912
|
|||
|
1 ^3Ag -195.2696197952
|
|||
|
2 ^3Ag -195.2350512933
|
|||
|
3 ^3Ag -194.8982078480
|
|||
|
1 ^1B3u -195.6062747251
|
|||
|
2 ^1B3u -194.8984553926
|
|||
|
3 ^1B3u -194.8004095881
|
|||
|
1 ^3B3u -195.6248322168
|
|||
|
2 ^3B3u -194.9493729644
|
|||
|
3 ^3B3u -194.9028812871
|
|||
|
1 ^1B2u -195.6062747248
|
|||
|
2 ^1B2u -194.8984553933
|
|||
|
3 ^1B2u -194.8004095889
|
|||
|
1 ^3B2u -195.6248322168
|
|||
|
2 ^3B2u -194.9493729643
|
|||
|
3 ^3B2u -194.9028812871
|
|||
|
1 ^1B1g -195.2102333574
|
|||
|
2 ^1B1g -195.2043494393
|
|||
|
3 ^1B1g -194.9274861462
|
|||
|
1 ^3B1g -195.2350512952
|
|||
|
2 ^3B1g -195.2106621576
|
|||
|
3 ^3B1g -194.9655159007
|
|||
|
1 ^1B1u -195.5960756303
|
|||
|
2 ^1B1u -195.5624525221
|
|||
|
3 ^1B1u -194.8202910470
|
|||
|
1 ^3B1u -195.6388065379
|
|||
|
2 ^3B1u -195.6111554098
|
|||
|
3 ^3B1u -194.8687029565
|
|||
|
1 ^1B2g -195.5608886867
|
|||
|
2 ^1B2g -195.4662592820
|
|||
|
3 ^1B2g -194.8954465261
|
|||
|
1 ^3B2g -195.5852441271
|
|||
|
2 ^3B2g -195.4750147523
|
|||
|
3 ^3B2g -194.9176532265
|
|||
|
1 ^1B3g -195.5608886867
|
|||
|
2 ^1B3g -195.4662592820
|
|||
|
3 ^1B3g -194.8954465260
|
|||
|
1 ^3B3g -195.5852441294
|
|||
|
2 ^3B3g -195.4750147546
|
|||
|
3 ^3B3g -194.9176532256
|
|||
|
1 ^1Au -195.5960757700
|
|||
|
2 ^1Au -195.5909536051
|
|||
|
3 ^1Au -194.8442901999
|
|||
|
1 ^3Au -195.6111555046
|
|||
|
2 ^3Au -195.5885476262
|
|||
|
3 ^3Au -194.8893809985
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -195.4947421374
|
|||
|
Total RSTAR energy: -196.0138537847
|
|||
|
Total CC3 energy: -196.0232179180
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1Ag | 1 | 0.8079224 | 21.98469 | 177318.463 | 96.54 |
|
|||
|
| ^1Ag | 2 | 0.8806834 | 23.96461 | 193287.652 | 0.85 |
|
|||
|
| ^1Ag | 3 | 0.8959750 | 24.38072 | 196643.770 | 3.38 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Ag | 1 | 0.7459833 | 20.29924 | 163724.403 | 99.34 |
|
|||
|
| ^3Ag | 2 | 0.7791471 | 21.20167 | 171003.022 | 99.04 |
|
|||
|
| ^3Ag | 3 | 0.9002312 | 24.49654 | 197577.913 | 2.16 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3u | 1 | 0.4093774 | 11.13973 | 89847.962 | 96.07 |
|
|||
|
| ^1B3u | 2 | 0.9030928 | 24.57441 | 198205.962 | 0.02 |
|
|||
|
| ^1B3u | 3 | 1.0169970 | 27.67390 | 223205.037 | 0.83 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3u | 1 | 0.3915236 | 10.65390 | 85929.496 | 98.82 |
|
|||
|
| ^3B3u | 2 | 0.8699361 | 23.67216 | 190928.893 | 0.03 |
|
|||
|
| ^3B3u | 3 | 0.9101168 | 24.76554 | 199747.541 | 0.40 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2u | 1 | 0.4093774 | 11.13973 | 89847.962 | 96.07 |
|
|||
|
| ^1B2u | 2 | 0.9030928 | 24.57441 | 198205.962 | 0.02 |
|
|||
|
| ^1B2u | 3 | 1.0169970 | 27.67390 | 223205.037 | 0.83 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2u | 1 | 0.3915236 | 10.65390 | 85929.496 | 98.82 |
|
|||
|
| ^3B2u | 2 | 0.8699361 | 23.67216 | 190928.893 | 0.03 |
|
|||
|
| ^3B2u | 3 | 0.9101168 | 24.76554 | 199747.541 | 0.40 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1g | 1 | 0.8033482 | 21.86022 | 176314.540 | 96.30 |
|
|||
|
| ^1B1g | 2 | 0.8079215 | 21.98466 | 177318.279 | 94.63 |
|
|||
|
| ^1B1g | 3 | 0.8959740 | 24.38069 | 196643.569 | 1.83 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1g | 1 | 0.7791481 | 21.20170 | 171003.242 | 99.04 |
|
|||
|
| ^3B1g | 2 | 0.8017007 | 21.81539 | 175952.972 | 98.13 |
|
|||
|
| ^3B1g | 3 | 0.8531738 | 23.21604 | 187250.006 | 12.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1u | 1 | 0.4192755 | 11.40907 | 92020.326 | 96.91 |
|
|||
|
| ^1B1u | 2 | 0.4524452 | 12.31166 | 99300.233 | 96.59 |
|
|||
|
| ^1B1u | 3 | 0.9412406 | 25.61246 | 206578.432 | 0.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1u | 1 | 0.3777686 | 10.27961 | 82910.628 | 99.25 |
|
|||
|
| ^3B1u | 2 | 0.4049201 | 11.01844 | 88869.685 | 99.16 |
|
|||
|
| ^3B1u | 3 | 0.9227274 | 25.10869 | 202515.245 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2g | 1 | 0.4540164 | 12.35441 | 99645.076 | 97.00 |
|
|||
|
| ^1B2g | 2 | 0.5482202 | 14.91783 | 120320.419 | 95.91 |
|
|||
|
| ^1B2g | 3 | 0.8945543 | 24.34206 | 196331.963 | 0.05 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2g | 1 | 0.4301465 | 11.70488 | 94406.249 | 99.13 |
|
|||
|
| ^3B2g | 2 | 0.5403733 | 14.70431 | 118598.229 | 98.82 |
|
|||
|
| ^3B2g | 3 | 0.8762927 | 23.84514 | 192324.005 | 0.39 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B3g | 1 | 0.4540164 | 12.35441 | 99645.076 | 97.00 |
|
|||
|
| ^1B3g | 2 | 0.5482202 | 14.91783 | 120320.419 | 95.91 |
|
|||
|
| ^1B3g | 3 | 0.8945543 | 24.34206 | 196331.963 | 0.05 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B3g | 1 | 0.4301465 | 11.70488 | 94406.249 | 99.13 |
|
|||
|
| ^3B3g | 2 | 0.5403733 | 14.70431 | 118598.229 | 98.82 |
|
|||
|
| ^3B3g | 3 | 0.8762927 | 23.84514 | 192324.005 | 0.39 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1Au | 1 | 0.4192718 | 11.40897 | 92019.516 | 96.91 |
|
|||
|
| ^1Au | 2 | 0.4245940 | 11.55379 | 93187.614 | 97.07 |
|
|||
|
| ^1Au | 3 | 0.9412402 | 25.61245 | 206578.342 | 0.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3Au | 1 | 0.4049225 | 11.01850 | 88870.223 | 99.16 |
|
|||
|
| ^3Au | 2 | 0.4271875 | 11.62436 | 93756.814 | 99.09 |
|
|||
|
| ^3Au | 3 | 0.8925223 | 24.28677 | 195886.005 | 0.04 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1Ag -195.2152955488
|
|||
|
2 ^1Ag -195.1425345650
|
|||
|
3 ^1Ag -195.1272429663
|
|||
|
1 ^3Ag -195.2772346399
|
|||
|
2 ^3Ag -195.2440708114
|
|||
|
3 ^3Ag -195.1229866973
|
|||
|
1 ^1B3u -195.6138404753
|
|||
|
2 ^1B3u -195.1201250994
|
|||
|
3 ^1B3u -195.0062209298
|
|||
|
1 ^3B3u -195.6316943246
|
|||
|
2 ^3B3u -195.1532818625
|
|||
|
3 ^3B3u -195.1131011464
|
|||
|
1 ^1B2u -195.6138404753
|
|||
|
2 ^1B2u -195.1201250994
|
|||
|
3 ^1B2u -195.0062209294
|
|||
|
1 ^3B2u -195.6316943246
|
|||
|
2 ^3B2u -195.1532818625
|
|||
|
3 ^3B2u -195.1131011463
|
|||
|
1 ^1B1g -195.2198697571
|
|||
|
2 ^1B1g -195.2152963840
|
|||
|
3 ^1B1g -195.1272438818
|
|||
|
1 ^3B1g -195.2440698094
|
|||
|
2 ^3B1g -195.2215171815
|
|||
|
3 ^3B1g -195.1700441089
|
|||
|
1 ^1B1u -195.6039424601
|
|||
|
2 ^1B1u -195.5707727632
|
|||
|
3 ^1B1u -195.0819773167
|
|||
|
1 ^3B1u -195.6454492994
|
|||
|
2 ^3B1u -195.6182978362
|
|||
|
3 ^3B1u -195.1004905598
|
|||
|
1 ^1B2g -195.5692015426
|
|||
|
2 ^1B2g -195.4749977475
|
|||
|
3 ^1B2g -195.1286636643
|
|||
|
1 ^3B2g -195.5930713944
|
|||
|
2 ^3B2g -195.4828446196
|
|||
|
3 ^3B2g -195.1469252652
|
|||
|
1 ^1B3g -195.5692015426
|
|||
|
2 ^1B3g -195.4749977475
|
|||
|
3 ^1B3g -195.1286636643
|
|||
|
1 ^3B3g -195.5930713944
|
|||
|
2 ^3B3g -195.4828446196
|
|||
|
3 ^3B3g -195.1469252652
|
|||
|
1 ^1Au -195.6039461473
|
|||
|
2 ^1Au -195.5986239037
|
|||
|
3 ^1Au -195.0819777264
|
|||
|
1 ^3Au -195.6182953845
|
|||
|
2 ^3Au -195.5960304355
|
|||
|
3 ^3Au -195.1306955979
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 29412.527 5788.525
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 11:42:26 2019
|
|||
|
Host name : nazare070.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 8 hours 10 minutes 13 seconds
|
|||
|
Total wall time used in DALTON: 1 hour 36 minutes 29 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 11:42:26 2019
|
|||
|
Host name : nazare070.cluster
|