18804 lines
855 KiB
Plaintext
18804 lines
855 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 Jan 22 23:43:39 2020
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Host name : nazare080.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
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C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
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C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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.FREEZE
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2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVQZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 2.600
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 1.30000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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* Character table
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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B2g | 1 -1 1 -1 1 -1 1 -1
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B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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* Direct product table
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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B2u | B2u B1g Ag B3u B3g Au B1u B2g
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B1g | B1g B2u B3u Ag Au B3g B2g B1u
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B1u | B1u B2g B3g Au Ag B3u B2u B1g
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B2g | B2g B1u Au B3g B3u Ag B1g B2u
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B3g | B3g Au B1u B2g B2u B1g Ag B3u
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Au | Au B3g B2g B1u B1g B2u B3u Ag
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||
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Isotopic Masses
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---------------
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N _1 14.003074
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N _2 14.003074
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||
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||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
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Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
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Atoms and basis sets
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--------------------
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Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
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Basis set used is "cc-pVQZ" from the basis set library.
|
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|
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label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
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N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
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----------------------------------------------------------------------
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total: 2 14.0000 166 140
|
||
----------------------------------------------------------------------
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Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
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Threshold for neglecting AO integrals: 1.00D-12
|
||
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|
||
Cartesian Coordinates (a.u.)
|
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----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.3000000000
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N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 1.375861 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.375861
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 13.253859 0.000000 1.000000 0.000000
|
||
IC 13.253859 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 38130.71 MHz ( 1.271903 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 18.846153846154 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N s 7 + 8
|
||
5 N s 9 + 10
|
||
6 N pz 15 - 16
|
||
7 N pz 21 - 22
|
||
8 N pz 27 - 28
|
||
9 N pz 33 - 34
|
||
10 N dxx 35 + 36
|
||
11 N dyy 41 + 42
|
||
12 N dzz 45 + 46
|
||
13 N dxx 47 + 48
|
||
14 N dyy 53 + 54
|
||
15 N dzz 57 + 58
|
||
16 N dxx 59 + 60
|
||
17 N dyy 65 + 66
|
||
18 N dzz 69 + 70
|
||
19 N fxxz 75 - 76
|
||
20 N fyyz 85 - 86
|
||
21 N fzzz 89 - 90
|
||
22 N fxxz 95 - 96
|
||
23 N fyyz 105 - 106
|
||
24 N fzzz 109 - 110
|
||
25 N g500 111 + 112
|
||
26 N g500 117 + 118
|
||
27 N g500 121 + 122
|
||
28 N g500 131 + 132
|
||
29 N g500 135 + 136
|
||
30 N g500 139 + 140
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
31 N px 11 + 12
|
||
32 N px 17 + 18
|
||
33 N px 23 + 24
|
||
34 N px 29 + 30
|
||
35 N dxz 39 - 40
|
||
36 N dxz 51 - 52
|
||
37 N dxz 63 - 64
|
||
38 N fxxx 71 + 72
|
||
39 N fxyy 77 + 78
|
||
40 N fxzz 81 + 82
|
||
41 N fxxx 91 + 92
|
||
42 N fxyy 97 + 98
|
||
43 N fxzz 101 + 102
|
||
44 N g500 115 - 116
|
||
45 N g500 125 - 126
|
||
46 N g500 129 - 130
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
47 N py 13 + 14
|
||
48 N py 19 + 20
|
||
49 N py 25 + 26
|
||
50 N py 31 + 32
|
||
51 N dyz 43 - 44
|
||
52 N dyz 55 - 56
|
||
53 N dyz 67 - 68
|
||
54 N fxxy 73 + 74
|
||
55 N fyyy 83 + 84
|
||
56 N fyzz 87 + 88
|
||
57 N fxxy 93 + 94
|
||
58 N fyyy 103 + 104
|
||
59 N fyzz 107 + 108
|
||
60 N g500 119 - 120
|
||
61 N g500 133 - 134
|
||
62 N g500 137 - 138
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
63 N dxy 37 + 38
|
||
64 N dxy 49 + 50
|
||
65 N dxy 61 + 62
|
||
66 N fxyz 79 - 80
|
||
67 N fxyz 99 - 100
|
||
68 N g500 113 + 114
|
||
69 N g500 123 + 124
|
||
70 N g500 127 + 128
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
71 N s 1 - 2
|
||
72 N s 3 - 4
|
||
73 N s 5 - 6
|
||
74 N s 7 - 8
|
||
75 N s 9 - 10
|
||
76 N pz 15 + 16
|
||
77 N pz 21 + 22
|
||
78 N pz 27 + 28
|
||
79 N pz 33 + 34
|
||
80 N dxx 35 - 36
|
||
81 N dyy 41 - 42
|
||
82 N dzz 45 - 46
|
||
83 N dxx 47 - 48
|
||
84 N dyy 53 - 54
|
||
85 N dzz 57 - 58
|
||
86 N dxx 59 - 60
|
||
87 N dyy 65 - 66
|
||
88 N dzz 69 - 70
|
||
89 N fxxz 75 + 76
|
||
90 N fyyz 85 + 86
|
||
91 N fzzz 89 + 90
|
||
92 N fxxz 95 + 96
|
||
93 N fyyz 105 + 106
|
||
94 N fzzz 109 + 110
|
||
95 N g500 111 - 112
|
||
96 N g500 117 - 118
|
||
97 N g500 121 - 122
|
||
98 N g500 131 - 132
|
||
99 N g500 135 - 136
|
||
100 N g500 139 - 140
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
101 N px 11 - 12
|
||
102 N px 17 - 18
|
||
103 N px 23 - 24
|
||
104 N px 29 - 30
|
||
105 N dxz 39 + 40
|
||
106 N dxz 51 + 52
|
||
107 N dxz 63 + 64
|
||
108 N fxxx 71 - 72
|
||
109 N fxyy 77 - 78
|
||
110 N fxzz 81 - 82
|
||
111 N fxxx 91 - 92
|
||
112 N fxyy 97 - 98
|
||
113 N fxzz 101 - 102
|
||
114 N g500 115 + 116
|
||
115 N g500 125 + 126
|
||
116 N g500 129 + 130
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
117 N py 13 - 14
|
||
118 N py 19 - 20
|
||
119 N py 25 - 26
|
||
120 N py 31 - 32
|
||
121 N dyz 43 + 44
|
||
122 N dyz 55 + 56
|
||
123 N dyz 67 + 68
|
||
124 N fxxy 73 - 74
|
||
125 N fyyy 83 - 84
|
||
126 N fyzz 87 - 88
|
||
127 N fxxy 93 - 94
|
||
128 N fyyy 103 - 104
|
||
129 N fyzz 107 - 108
|
||
130 N g500 119 + 120
|
||
131 N g500 133 + 134
|
||
132 N g500 137 + 138
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
133 N dxy 37 - 38
|
||
134 N dxy 49 - 50
|
||
135 N dxy 61 - 62
|
||
136 N fxyz 79 + 80
|
||
137 N fxyz 99 + 100
|
||
138 N g500 113 - 114
|
||
139 N g500 123 - 124
|
||
140 N g500 127 - 128
|
||
|
||
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: 6230657 ( 12.8% )
|
||
HERMIT - Megabytes written: 71.348
|
||
|
||
Time used in TWOINT is 2.40 seconds
|
||
Total CPU time used in HERMIT: 2.58 seconds
|
||
Total wall time used in HERMIT: 0.65 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-15.676106 -1.258018 -0.521574
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.603900
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.603900
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.676958 -0.844796 -0.300148
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.413500
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.413500
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 23:43:40 2020
|
||
Host name : nazare080.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
|
||
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.21 seconds
|
||
WALL time used in FORMSUP is 0.20 seconds
|
||
@ 1 -108.630109983 2.15D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.013400
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.806463347 3.79D-01 -1.76D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.008828
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.813165410 8.31D-02 -6.70D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011133
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.813783444 1.78D-02 -6.18D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010501
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.813815990 3.54D-03 -3.25D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010647
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.813817471 4.67D-04 -1.48D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010617
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.813817492 4.10D-05 -2.14D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010619
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.813817492 6.65D-06 -1.73D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010619
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.813817492 8.58D-07 -5.40D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.813817492189 8.58D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 3 1 1 0 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -15.76395073 -1.29351925 -0.60111808 0.27032379 0.40448572
|
||
0.77067783 1.12241915 1.25948545 1.62784985 2.46025560
|
||
2.88522450 2.93407384 2.98712341 3.25456898 4.16769461
|
||
6.52861672 6.66124724 7.07156767 7.10696218 8.78773679
|
||
8.81578131 8.88546283 9.29206765
|
||
|
||
2 B3u -0.51956150 0.37184974 0.94369274 1.36331990 2.50684845
|
||
2.52797968 3.14482095 3.39274197 6.81227556 6.92948207
|
||
8.63886975 8.71067571 9.13194438 9.53512393 10.90817637
|
||
25.88427574
|
||
|
||
3 B2u -0.51956150 0.37184974 0.94369274 1.36331990 2.50684845
|
||
2.52797968 3.14482095 3.39274197 6.81227556 6.92948207
|
||
8.63886975 8.71067571 9.13194438 9.53512393 10.90817637
|
||
25.88427574
|
||
|
||
4 B1g 0.77067783 2.46025560 2.93407384 6.66124724 7.07156767
|
||
8.78773679 8.88546283 10.51497653
|
||
|
||
5 B1u -15.76286722 -0.86140520 0.26624123 0.48400488 0.60670954
|
||
1.07163668 1.22121045 1.43954426 2.79166499 2.93779119
|
||
3.07169726 3.13799661 3.36564444 4.80531695 5.19146234
|
||
6.85382492 7.17899552 7.67710917 8.30362626 8.95452672
|
||
9.12008555 9.43007631
|
||
|
||
6 B2g 0.04014211 0.47589592 1.34804362 1.59746309 2.82255321
|
||
3.11794892 3.34129016 4.29684386 7.53003263 8.38890735
|
||
8.64410089 8.83799906 9.28729418 10.78353141 14.78243133
|
||
26.13380662
|
||
|
||
7 B3g 0.04014211 0.47589592 1.34804362 1.59746309 2.82255321
|
||
3.11794892 3.34129016 4.29684386 7.53003263 8.38890735
|
||
8.64410089 8.83799906 9.28729418 10.78353141 14.78243133
|
||
26.13380662
|
||
|
||
8 Au 1.07163668 3.07169726 3.36564444 7.17899552 8.30362626
|
||
9.12008555 9.43007631 11.24383447
|
||
|
||
E(LUMO) : 0.04014211 au (symmetry 7)
|
||
- E(HOMO) : -0.51956150 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.55970361 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.567 0.291
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.813817492189
|
||
@ Nuclear repulsion: 18.846153846154
|
||
@ Electronic energy: -127.659971338343
|
||
|
||
@ Final gradient norm: 0.000000857955
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 23:43:40 2020
|
||
Host name : nazare080.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 22Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7088 -0.0078 0.0034 0.0905 0.0095 0.0000 0.2140
|
||
2 N :s 0.0060 0.6352 0.2304 0.0903 0.0261 0.0000 1.2644
|
||
3 N :s 0.0012 0.0075 -0.0174 -0.7874 -0.1465 0.0000 -1.9217
|
||
4 N :s -0.0056 -0.0322 0.0267 -0.2283 -0.1043 -0.0000 1.4771
|
||
5 N :s -0.0029 -0.0844 0.1601 3.2077 0.2964 -0.0000 3.7293
|
||
6 N :pz -0.0096 -0.2103 0.6786 -0.1252 0.1987 0.0000 0.0089
|
||
7 N :pz 0.0054 0.0009 -0.0092 0.1185 -0.7976 0.0000 -0.4087
|
||
8 N :pz 0.0053 0.0304 -0.0280 -0.5553 3.5210 -0.0000 1.7682
|
||
9 N :pz 0.0023 0.0378 -0.0474 0.1487 -1.6587 0.0000 -0.7205
|
||
10 N :dxx -0.0006 0.0008 0.0012 -0.0305 -0.0046 0.0792 -0.0798
|
||
11 N :dyy -0.0006 0.0008 0.0012 -0.0305 -0.0046 -0.0792 -0.0798
|
||
12 N :dzz -0.0009 0.0036 -0.0021 -0.0293 -0.0025 -0.0000 -0.0357
|
||
13 N :dxx 0.0013 -0.0059 0.0011 -0.0491 0.0098 -0.3532 -0.0838
|
||
14 N :dyy 0.0013 -0.0059 0.0011 -0.0491 0.0098 0.3532 -0.0838
|
||
15 N :dzz 0.0029 0.0067 -0.0148 -0.0711 -0.0694 0.0000 -0.2757
|
||
16 N :dxx 0.0004 -0.0007 -0.0087 -0.5847 -0.1394 0.3469 -1.3434
|
||
17 N :dyy 0.0004 -0.0007 -0.0087 -0.5847 -0.1394 -0.3469 -1.3434
|
||
18 N :dzz 0.0004 0.0106 -0.0210 -0.5946 -0.0709 -0.0000 -0.9360
|
||
19 N :fxxz -0.0003 -0.0001 0.0001 0.0041 -0.0222 -0.0012 -0.0087
|
||
20 N :fyyz -0.0003 -0.0001 0.0001 0.0041 -0.0222 0.0012 -0.0087
|
||
21 N :fzzz -0.0002 -0.0011 0.0009 0.0038 -0.0181 0.0000 -0.0068
|
||
22 N :fxxz -0.0001 0.0001 -0.0015 0.0525 -0.3772 -0.0005 -0.1883
|
||
23 N :fyyz -0.0001 0.0001 -0.0015 0.0525 -0.3772 0.0005 -0.1883
|
||
24 N :fzzz -0.0003 -0.0033 0.0014 0.0608 -0.3831 0.0000 -0.1968
|
||
25 N :g500 -0.0001 0.0004 -0.0001 -0.0092 -0.0020 0.0335 -0.0254
|
||
26 N :g500 -0.0003 0.0009 -0.0001 -0.0183 -0.0040 0.0000 -0.0508
|
||
27 N :g500 -0.0005 0.0006 0.0003 -0.0175 -0.0051 0.0333 -0.0410
|
||
28 N :g500 -0.0001 0.0004 -0.0001 -0.0092 -0.0020 -0.0335 -0.0254
|
||
29 N :g500 -0.0005 0.0006 0.0003 -0.0175 -0.0051 -0.0333 -0.0410
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s -0.0994 -0.0529 0.0000 0.2182 0.0000 -0.3541
|
||
2 N :s -0.6281 -0.2825 0.0000 0.6762 0.0000 -0.7197
|
||
3 N :s 0.7557 0.6128 -0.0000 -2.7935 0.0000 4.4706
|
||
4 N :s -1.4633 -2.1906 0.0000 3.7799 -0.0000 -7.5336
|
||
5 N :s -0.7428 0.2413 0.0000 2.1642 0.0000 -2.1954
|
||
6 N :pz -0.4446 0.4721 -0.0000 -0.2890 -0.0000 -0.0523
|
||
7 N :pz -1.4440 2.2732 -0.0000 -0.5034 -0.0000 -0.2332
|
||
8 N :pz 6.4329 -8.6756 0.0000 2.6948 0.0000 1.4274
|
||
9 N :pz -1.3219 0.2861 -0.0000 -0.5989 -0.0000 -0.3321
|
||
10 N :dxx 0.0040 -0.0172 -0.0593 -0.1244 -0.1809 0.1214
|
||
11 N :dyy 0.0040 -0.0172 0.0593 -0.1244 0.1809 0.1214
|
||
12 N :dzz 0.0738 0.0845 0.0000 -0.0076 0.0000 0.1811
|
||
13 N :dxx 0.1547 0.2077 0.3768 0.1925 1.2530 0.5408
|
||
14 N :dyy 0.1547 0.2077 -0.3768 0.1925 -1.2530 0.5408
|
||
15 N :dzz -0.1649 -0.2380 -0.0000 -1.0565 -0.0000 -0.0659
|
||
16 N :dxx 0.1306 -0.1061 -0.1325 -1.1041 -0.2637 0.9951
|
||
17 N :dyy 0.1306 -0.1061 0.1325 -1.1041 0.2637 0.9951
|
||
18 N :dzz 0.9098 0.8626 -0.0000 -0.3995 0.0000 1.5171
|
||
19 N :fxxz -0.0399 0.0508 0.0299 -0.0180 -0.0101 -0.0168
|
||
20 N :fyyz -0.0399 0.0508 -0.0299 -0.0180 0.0101 -0.0168
|
||
21 N :fzzz -0.0297 0.0529 -0.0000 0.0019 -0.0000 -0.0065
|
||
22 N :fxxz -0.6657 1.0321 -0.3101 -0.3198 0.0915 -0.1429
|
||
23 N :fyyz -0.6657 1.0321 0.3101 -0.3198 -0.0915 -0.1429
|
||
24 N :fzzz -0.7117 1.0388 -0.0000 -0.3082 -0.0000 -0.2235
|
||
25 N :g500 0.0005 -0.0075 -0.0277 -0.0467 -0.0874 0.0359
|
||
26 N :g500 0.0011 -0.0151 -0.0000 -0.0934 -0.0000 0.0719
|
||
27 N :g500 0.0159 0.0253 -0.0293 -0.0552 -0.0804 0.0943
|
||
28 N :g500 0.0005 -0.0075 0.0277 -0.0467 0.0874 0.0359
|
||
29 N :g500 0.0159 0.0253 0.0293 -0.0552 0.0804 0.0943
|
||
30 N :g500 0.0258 0.0278 0.0000 0.0108 0.0000 0.0640
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6187 -0.3245 -0.1527 -0.7841 -0.0000 0.2621 -0.7214
|
||
2 N :px -0.0040 0.8036 0.2451 -2.3147 0.0000 -0.1105 2.0856
|
||
3 N :px -0.0270 -3.4926 -1.1016 9.4612 0.0000 0.5611 -9.1465
|
||
4 N :px 0.0181 1.1697 0.1930 -0.7992 0.0000 -0.1461 0.8131
|
||
5 N :dxz -0.0047 0.0172 -0.1432 -0.0088 -0.0000 -0.2555 -0.0467
|
||
6 N :dxz -0.0102 -0.0609 0.6007 0.0552 0.0000 1.7654 0.3905
|
||
7 N :dxz -0.0303 0.0423 -0.7124 0.0660 -0.0000 -0.4894 -0.1237
|
||
8 N :fxxx 0.0004 0.0219 0.0051 -0.0569 0.0157 -0.0123 0.0767
|
||
9 N :fxyy 0.0004 0.0219 0.0051 -0.0569 -0.0470 -0.0123 0.0767
|
||
10 N :fxzz 0.0014 0.0192 0.0091 -0.0526 -0.0000 0.0067 0.0796
|
||
11 N :fxxx 0.0020 0.3776 0.1124 -1.0648 -0.1448 -0.0488 1.3369
|
||
12 N :fxyy 0.0020 0.3776 0.1124 -1.0648 0.4343 -0.0488 1.3369
|
||
13 N :fxzz 0.0071 0.3758 0.0965 -1.0768 -0.0000 -0.3259 1.2579
|
||
14 N :g500 -0.0004 0.0063 -0.0566 -0.0046 0.0021 -0.1182 -0.0248
|
||
15 N :g500 -0.0004 0.0063 -0.0566 -0.0046 -0.0064 -0.1182 -0.0248
|
||
16 N :g500 -0.0013 0.0078 -0.0580 -0.0055 -0.0000 -0.1274 -0.0203
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :px 0.0225 -0.0000 -0.5611 -4.0546
|
||
2 N :px 0.2416 0.0000 -0.0123 0.5647
|
||
3 N :px -0.7704 0.0000 1.2435 5.2361
|
||
4 N :px -0.0033 0.0000 0.0604 0.8199
|
||
5 N :dxz 0.2033 0.0000 -0.3662 0.3079
|
||
6 N :dxz -1.5375 -0.0000 1.9505 -1.1883
|
||
7 N :dxz 0.5116 0.0000 -0.2195 0.0970
|
||
8 N :fxxx -0.0028 -0.0022 -0.0417 0.1610
|
||
9 N :fxyy -0.0028 0.0067 -0.0417 0.1610
|
||
10 N :fxzz 0.0438 -0.0000 0.1794 0.0126
|
||
11 N :fxxx 0.2380 -0.0098 -0.1243 -0.5286
|
||
12 N :fxyy 0.2380 0.0294 -0.1243 -0.5286
|
||
13 N :fxzz -0.2782 -0.0000 -0.2023 -0.4506
|
||
14 N :g500 0.0976 -0.1397 -0.0592 0.1187
|
||
15 N :g500 0.0976 0.4192 -0.0592 0.1187
|
||
16 N :g500 0.0713 0.0000 -0.3713 0.1236
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6187 -0.3245 -0.1527 -0.7841 -0.0000 0.2621 -0.7214
|
||
2 N :py -0.0040 0.8036 0.2451 -2.3147 0.0000 -0.1105 2.0856
|
||
3 N :py -0.0270 -3.4926 -1.1016 9.4612 0.0000 0.5611 -9.1465
|
||
4 N :py 0.0181 1.1697 0.1930 -0.7992 0.0000 -0.1461 0.8131
|
||
5 N :dyz -0.0047 0.0172 -0.1432 -0.0088 -0.0000 -0.2555 -0.0467
|
||
6 N :dyz -0.0102 -0.0609 0.6007 0.0552 0.0000 1.7654 0.3905
|
||
7 N :dyz -0.0303 0.0423 -0.7124 0.0660 -0.0000 -0.4894 -0.1237
|
||
8 N :fxxy 0.0004 0.0219 0.0051 -0.0569 -0.0470 -0.0123 0.0767
|
||
9 N :fyyy 0.0004 0.0219 0.0051 -0.0569 0.0157 -0.0123 0.0767
|
||
10 N :fyzz 0.0014 0.0192 0.0091 -0.0526 -0.0000 0.0067 0.0796
|
||
11 N :fxxy 0.0020 0.3776 0.1124 -1.0648 0.4343 -0.0488 1.3369
|
||
12 N :fyyy 0.0020 0.3776 0.1124 -1.0648 -0.1448 -0.0488 1.3369
|
||
13 N :fyzz 0.0071 0.3758 0.0965 -1.0768 -0.0000 -0.3259 1.2579
|
||
14 N :g500 -0.0004 0.0063 -0.0566 -0.0046 -0.0064 -0.1182 -0.0248
|
||
15 N :g500 -0.0004 0.0063 -0.0566 -0.0046 0.0021 -0.1182 -0.0248
|
||
16 N :g500 -0.0013 0.0078 -0.0580 -0.0055 -0.0000 -0.1274 -0.0203
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :py 0.0225 -0.0000 -0.5611 -4.0546
|
||
2 N :py 0.2416 -0.0000 -0.0123 0.5647
|
||
3 N :py -0.7704 0.0000 1.2435 5.2361
|
||
4 N :py -0.0033 -0.0000 0.0604 0.8199
|
||
5 N :dyz 0.2033 0.0000 -0.3662 0.3079
|
||
6 N :dyz -1.5375 -0.0000 1.9505 -1.1883
|
||
7 N :dyz 0.5116 0.0000 -0.2195 0.0970
|
||
8 N :fxxy -0.0028 0.0067 -0.0417 0.1610
|
||
9 N :fyyy -0.0028 -0.0022 -0.0417 0.1610
|
||
10 N :fyzz 0.0438 0.0000 0.1794 0.0126
|
||
11 N :fxxy 0.2380 0.0294 -0.1243 -0.5286
|
||
12 N :fyyy 0.2380 -0.0098 -0.1243 -0.5286
|
||
13 N :fyzz -0.2782 -0.0000 -0.2023 -0.4506
|
||
14 N :g500 0.0976 0.4192 -0.0592 0.1187
|
||
15 N :g500 0.0976 -0.1397 -0.0592 0.1187
|
||
16 N :g500 0.0713 0.0000 -0.3713 0.1236
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1585 0.1186 -0.3618 -0.1391 0.0000 1.4200 2.0275
|
||
2 N :dxy -0.7063 -0.7535 2.5061 0.4424 -0.0000 -5.2728 -7.5165
|
||
3 N :dxy 0.6937 0.2650 -0.5274 -0.0123 0.0000 0.4297 0.5632
|
||
4 N :fxyz -0.0024 -0.0598 -0.0203 -0.0803 -0.0000 -0.6809 0.4731
|
||
5 N :fxyz -0.0009 0.6202 0.1829 0.1117 0.0000 0.2648 -0.2156
|
||
6 N :g500 0.0670 0.0553 -0.1747 -0.1224 0.2033 0.5342 0.7468
|
||
7 N :g500 0.0670 0.0553 -0.1747 -0.1224 -0.2033 0.5342 0.7468
|
||
8 N :g500 0.0666 0.0586 -0.1609 0.3729 0.0000 0.5306 0.8170
|
||
|
||
Orbital 8
|
||
1 N :dxy -2.2905
|
||
2 N :dxy 13.9096
|
||
3 N :dxy -0.7346
|
||
5 N :fxyz 0.0258
|
||
6 N :g500 -1.5426
|
||
7 N :g500 -1.5426
|
||
8 N :g500 -1.5531
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7088 -0.0026 0.0369 0.0808 0.0536 -0.0000 -0.1629
|
||
2 N :s 0.0055 0.6812 -0.1686 0.4499 -0.1233 0.0000 -0.8609
|
||
3 N :s 0.0014 0.0106 -0.0684 -0.7021 -1.0865 -0.0000 0.7434
|
||
4 N :s -0.0043 0.0177 -0.6232 -1.2617 -0.9190 0.0000 2.0076
|
||
5 N :s -0.0035 -0.0023 -2.7259 7.1104 14.8850 0.0000 -0.0840
|
||
6 N :pz -0.0093 0.2489 0.1835 -0.6311 0.4701 -0.0000 -0.7043
|
||
7 N :pz 0.0062 -0.0023 0.0237 -0.0547 -0.1059 -0.0000 0.1830
|
||
8 N :pz 0.0013 -0.0281 0.3420 0.3196 -0.2182 0.0000 -2.4723
|
||
9 N :pz 0.0023 -0.0215 2.5155 -1.3279 -5.4412 -0.0000 -1.5415
|
||
10 N :dxx -0.0006 0.0023 -0.0089 -0.0226 -0.0314 0.0810 0.0349
|
||
11 N :dyy -0.0006 0.0023 -0.0089 -0.0226 -0.0314 -0.0810 0.0349
|
||
12 N :dzz -0.0010 0.0017 -0.0254 -0.0344 0.0002 -0.0000 0.0954
|
||
13 N :dxx 0.0013 -0.0011 -0.0249 -0.0492 -0.0518 -0.3630 0.1053
|
||
14 N :dyy 0.0013 -0.0011 -0.0249 -0.0492 -0.0518 0.3630 0.1053
|
||
15 N :dzz 0.0033 -0.0073 0.0855 -0.0305 -0.1773 -0.0000 -0.2062
|
||
16 N :dxx 0.0005 0.0048 -0.0396 -0.6738 -1.1194 0.4876 0.5869
|
||
17 N :dyy 0.0005 0.0048 -0.0396 -0.6738 -1.1194 -0.4876 0.5869
|
||
18 N :dzz 0.0010 0.0021 -0.5347 -0.8973 -0.2570 -0.0000 2.2441
|
||
22 N :fxxz 0.0001 0.0015 0.0109 -0.0139 -0.0236 -0.0015 0.0713
|
||
23 N :fyyz 0.0001 0.0015 0.0109 -0.0139 -0.0236 0.0015 0.0713
|
||
24 N :fzzz 0.0000 0.0015 0.0751 0.0062 -0.1360 -0.0000 -0.1156
|
||
25 N :g500 -0.0001 0.0004 0.0000 -0.0069 -0.0129 0.0328 0.0049
|
||
26 N :g500 -0.0003 0.0008 0.0000 -0.0138 -0.0258 0.0000 0.0098
|
||
27 N :g500 -0.0004 0.0010 -0.0096 -0.0171 -0.0112 0.0340 0.0388
|
||
28 N :g500 -0.0001 0.0004 0.0000 -0.0069 -0.0129 -0.0328 0.0049
|
||
29 N :g500 -0.0004 0.0010 -0.0096 -0.0171 -0.0112 -0.0340 0.0388
|
||
30 N :g500 -0.0003 0.0006 -0.0153 -0.0125 0.0095 -0.0000 0.0525
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s -0.1782 0.0751 0.0218 0.0000 -0.3999
|
||
2 N :s -1.1339 0.3263 0.1052 0.0000 -0.9210
|
||
3 N :s 2.7222 1.8066 -1.5801 0.0000 6.2937
|
||
4 N :s -2.2229 -7.7260 -0.2136 -0.0000 -9.1619
|
||
5 N :s -16.1373 -7.3495 4.4364 -0.0000 -10.1034
|
||
6 N :pz 0.2777 -0.6901 -0.0234 -0.0000 0.1586
|
||
7 N :pz -0.0527 -2.5954 -4.1749 0.0000 -0.3729
|
||
8 N :pz 1.9010 14.9041 16.5915 -0.0000 2.7819
|
||
9 N :pz 4.6898 3.3188 -1.2599 0.0000 1.9897
|
||
10 N :dxx 0.0746 0.0122 -0.0178 -0.1517 0.1699
|
||
11 N :dyy 0.0746 0.0122 -0.0178 0.1517 0.1699
|
||
12 N :dzz 0.0126 -0.1375 -0.0201 0.0000 0.1637
|
||
13 N :dxx 0.1512 -0.0412 -0.0779 1.1492 0.4394
|
||
14 N :dyy 0.1512 -0.0412 -0.0779 -1.1492 0.4394
|
||
15 N :dzz 0.4045 0.9920 -0.1108 -0.0000 0.5469
|
||
16 N :dxx 2.1804 0.6143 -1.1002 -0.3766 2.2345
|
||
17 N :dyy 2.1804 0.6143 -1.1002 0.3766 2.2345
|
||
18 N :dzz 0.2972 -2.9299 -1.6945 0.0000 1.3466
|
||
19 N :fxxz 0.0005 -0.0444 -0.1069 -0.0021 -0.0178
|
||
20 N :fyyz 0.0005 -0.0444 -0.1069 0.0021 -0.0178
|
||
21 N :fzzz -0.0078 -0.0489 -0.0709 0.0000 -0.0165
|
||
22 N :fxxz -0.0661 -0.9612 -1.4709 0.0142 -0.2555
|
||
23 N :fyyz -0.0661 -0.9612 -1.4709 -0.0142 -0.2555
|
||
24 N :fzzz 0.1285 -0.4871 -2.0168 0.0000 -0.1668
|
||
25 N :g500 0.0303 0.0240 -0.0143 -0.0705 0.0598
|
||
26 N :g500 0.0607 0.0479 -0.0287 -0.0000 0.1197
|
||
27 N :g500 0.0317 -0.0306 -0.0084 -0.0776 0.1141
|
||
28 N :g500 0.0303 0.0240 -0.0143 0.0705 0.0598
|
||
29 N :g500 0.0317 -0.0306 -0.0084 0.0776 0.1141
|
||
30 N :g500 -0.0134 -0.1174 -0.0023 0.0000 0.0477
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6656 -0.4349 -0.5162 -0.5338 -0.0000 -0.4120 0.5942
|
||
2 N :px 0.0749 0.9126 -1.0094 -2.8355 -0.0000 1.1050 -2.6811
|
||
3 N :px -0.3532 -3.9440 4.0771 11.6325 0.0000 -4.7381 11.5918
|
||
4 N :px 0.3738 2.0858 -1.4330 -0.7481 -0.0000 1.1832 -0.6345
|
||
5 N :dxz 0.0002 -0.0154 0.1146 -0.0753 -0.0000 -0.1365 -0.0869
|
||
6 N :dxz 0.0169 0.0843 -0.5218 0.3759 0.0000 1.2863 0.8650
|
||
7 N :dxz 0.0065 -0.1178 1.5470 -1.3466 -0.0000 -1.4367 -1.4631
|
||
8 N :fxxx 0.0026 0.0232 -0.0281 -0.0608 0.0156 0.0505 -0.0739
|
||
9 N :fxyy 0.0026 0.0232 -0.0281 -0.0608 -0.0468 0.0505 -0.0739
|
||
10 N :fxzz 0.0015 0.0221 -0.0116 -0.0724 -0.0000 0.0111 -0.1134
|
||
11 N :fxxx 0.0392 0.4147 -0.4638 -1.2517 -0.1602 0.6871 -1.5557
|
||
12 N :fxyy 0.0392 0.4147 -0.4638 -1.2517 0.4805 0.6871 -1.5557
|
||
13 N :fxzz 0.0385 0.4399 -0.5965 -1.2005 -0.0000 1.1704 -1.0422
|
||
14 N :g500 -0.0006 -0.0059 0.0392 -0.0261 -0.0018 -0.0559 -0.0332
|
||
15 N :g500 -0.0006 -0.0059 0.0392 -0.0261 0.0055 -0.0559 -0.0332
|
||
16 N :g500 -0.0008 -0.0094 0.0551 -0.0332 -0.0000 -0.0979 -0.0592
|
||
|
||
Orbital 8 9 10
|
||
1 N :px 0.1550 -0.0000 -1.3718
|
||
2 N :px 0.5548 -0.0000 0.3889
|
||
3 N :px -2.6652 0.0000 0.7429
|
||
4 N :px -0.2817 -0.0000 -0.1337
|
||
5 N :dxz 0.0675 0.0000 0.9364
|
||
6 N :dxz 0.3304 -0.0000 -2.7135
|
||
7 N :dxz 1.4044 0.0000 1.2337
|
||
8 N :fxxx -0.0076 0.0143 0.0196
|
||
9 N :fxyy -0.0076 -0.0428 0.0196
|
||
10 N :fxzz 0.0706 0.0000 0.1446
|
||
11 N :fxxx 0.3324 0.0062 -0.0436
|
||
12 N :fxyy 0.3324 -0.0185 -0.0436
|
||
13 N :fxzz -0.7969 -0.0000 -0.6347
|
||
14 N :g500 0.0393 -0.1491 0.1195
|
||
15 N :g500 0.0393 0.4472 0.1195
|
||
16 N :g500 0.0306 0.0000 0.5117
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6656 -0.4349 -0.5162 -0.5338 -0.0000 -0.4120 0.5942
|
||
2 N :py 0.0749 0.9126 -1.0094 -2.8355 0.0000 1.1050 -2.6811
|
||
3 N :py -0.3532 -3.9440 4.0771 11.6325 0.0000 -4.7381 11.5918
|
||
4 N :py 0.3738 2.0858 -1.4330 -0.7481 -0.0000 1.1832 -0.6345
|
||
5 N :dyz 0.0002 -0.0154 0.1146 -0.0753 -0.0000 -0.1365 -0.0869
|
||
6 N :dyz 0.0169 0.0843 -0.5218 0.3759 0.0000 1.2863 0.8650
|
||
7 N :dyz 0.0065 -0.1178 1.5470 -1.3466 -0.0000 -1.4367 -1.4631
|
||
8 N :fxxy 0.0026 0.0232 -0.0281 -0.0608 -0.0468 0.0505 -0.0739
|
||
9 N :fyyy 0.0026 0.0232 -0.0281 -0.0608 0.0156 0.0505 -0.0739
|
||
10 N :fyzz 0.0015 0.0221 -0.0116 -0.0724 -0.0000 0.0111 -0.1134
|
||
11 N :fxxy 0.0392 0.4147 -0.4638 -1.2517 0.4805 0.6871 -1.5557
|
||
12 N :fyyy 0.0392 0.4147 -0.4638 -1.2517 -0.1602 0.6871 -1.5557
|
||
13 N :fyzz 0.0385 0.4399 -0.5965 -1.2005 -0.0000 1.1704 -1.0422
|
||
14 N :g500 -0.0006 -0.0059 0.0392 -0.0261 0.0055 -0.0559 -0.0332
|
||
15 N :g500 -0.0006 -0.0059 0.0392 -0.0261 -0.0018 -0.0559 -0.0332
|
||
16 N :g500 -0.0008 -0.0094 0.0551 -0.0332 -0.0000 -0.0979 -0.0592
|
||
|
||
Orbital 8 9 10
|
||
1 N :py 0.1550 0.0000 -1.3718
|
||
2 N :py 0.5548 -0.0000 0.3889
|
||
3 N :py -2.6652 0.0000 0.7429
|
||
4 N :py -0.2817 -0.0000 -0.1337
|
||
5 N :dyz 0.0675 0.0000 0.9364
|
||
6 N :dyz 0.3304 -0.0000 -2.7135
|
||
7 N :dyz 1.4044 0.0000 1.2337
|
||
8 N :fxxy -0.0076 -0.0428 0.0196
|
||
9 N :fyyy -0.0076 0.0143 0.0196
|
||
10 N :fyzz 0.0706 0.0000 0.1446
|
||
11 N :fxxy 0.3324 -0.0185 -0.0436
|
||
12 N :fyyy 0.3324 0.0062 -0.0436
|
||
13 N :fyzz -0.7969 -0.0000 -0.6347
|
||
14 N :g500 0.0393 0.4472 0.1195
|
||
15 N :g500 0.0393 -0.1491 0.1195
|
||
16 N :g500 0.0306 0.0000 0.5117
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1619 -0.3034 -0.0168 0.0000 -0.7217 0.5582 1.5158
|
||
2 N :dxy -0.7261 2.2984 0.0854 -0.0000 2.6386 -1.7765 -4.0206
|
||
3 N :dxy 0.9752 -0.7533 -0.3894 0.0000 -0.3428 0.3957 0.4397
|
||
4 N :fxyz 0.0023 -0.0043 -0.0859 -0.0000 0.2626 0.8096 -0.1636
|
||
5 N :fxyz -0.0030 0.0285 1.0078 0.0000 0.1143 -0.6280 0.2496
|
||
6 N :g500 0.0656 -0.1410 -0.0074 0.2049 -0.1905 0.1403 0.3900
|
||
7 N :g500 0.0656 -0.1410 -0.0074 -0.2049 -0.1905 0.1403 0.3900
|
||
8 N :g500 0.0681 -0.1552 0.0047 0.0000 -0.7341 0.3442 0.1332
|
||
|
||
Orbital 8
|
||
1 N :dxy -3.2179
|
||
2 N :dxy 17.3758
|
||
3 N :dxy -1.1894
|
||
5 N :fxyz -0.0772
|
||
6 N :g500 -1.8911
|
||
7 N :g500 -1.8911
|
||
8 N :g500 -1.7946
|
||
|
||
Total CPU time used in SIRIUS : 0.62 seconds
|
||
Total wall time used in SIRIUS : 0.30 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 23:43:40 2020
|
||
Host name : nazare080.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7640
|
||
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.7629
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 112
|
||
Number of t2 amplitudes : 29693
|
||
Total number of amplitudes in ccsd : 29805
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.3126415380362602
|
||
Iter. 1: Coupled cluster CC2 energy : -109.3114109809872190
|
||
Iter. 2: Coupled cluster CC2 energy : -109.3298229734667188
|
||
Iter. 3: Coupled cluster CC2 energy : -109.3346408890726025
|
||
Iter. 4: Coupled cluster CC2 energy : -109.3345857714895146
|
||
Iter. 5: Coupled cluster CC2 energy : -109.3345948712814959
|
||
Iter. 6: Coupled cluster CC2 energy : -109.3346046108911338
|
||
Iter. 7: Coupled cluster CC2 energy : -109.3346067465733142
|
||
Iter. 8: Coupled cluster CC2 energy : -109.3346071855286255
|
||
Iter. 9: Coupled cluster CC2 energy : -109.3346069134863825
|
||
Iter. 10: Coupled cluster CC2 energy : -109.3346069279341179
|
||
Iter. 11: Coupled cluster CC2 energy : -109.3346068882077020
|
||
Iter. 12: Coupled cluster CC2 energy : -109.3346068860252700
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.334606886025
|
||
Final 2-norm of the CC vector function: 5.01778961D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.8138174922
|
||
|
||
Total MP2 energy: -109.3126415380
|
||
|
||
Total CC2 energy: -109.3346068860
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 29805
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5488332891 14.9345134961
|
||
2 0.6534562008 17.7814477446
|
||
3 0.6596495259 17.9499766939
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.785773596953590
|
||
@@ 1 2 -108.681150685216963
|
||
@@ 1 3 -108.674957360100009
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2063 %
|
||
|
||
Double Excitation Contribution : 6.7937 %
|
||
|
||
||T1||/||T2|| : 3.7040
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.950300 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 1 | 1 2 1 2 | 89 30 | 18401 | -0.058813 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.115377 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.115377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.193087
|
||
|
||
Printed all double excitations greater than 0.052129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1554 %
|
||
|
||
Double Excitation Contribution : 4.8446 %
|
||
|
||
||T1||/||T2|| : 4.4319
|
||
|
||
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 | 55 | | 0.685146 |
|
||
| 3 3 | 1 1 | 70 | | -0.685146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.068407 |
|
||
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.075860 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.068407 |
|
||
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.075860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.195095
|
||
|
||
Printed all double excitations greater than 0.044021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9500 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7952 %
|
||
|
||
Double Excitation Contribution : 6.2048 %
|
||
|
||
||T1||/||T2|| : 3.8880
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | 0.673231 |
|
||
| 2 2 | 1 1 | 55 | | 0.477182 |
|
||
| 3 3 | 1 1 | 70 | | 0.477182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.052934 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.081882 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.076095 |
|
||
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | -0.052934 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.076095 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.193696
|
||
|
||
Printed all double excitations greater than 0.049819
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59498
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5233612623 14.2413843886
|
||
2 0.6318567010 17.1936954575
|
||
3 0.6492400667 17.6667209007
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.811245623742025
|
||
@@ 1 2 -108.702750184992183
|
||
@@ 1 3 -108.685366819281342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6533 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8581 % / 1.4886 %
|
||
|
||
||T1||/||T2|| : 6.4508
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.967087 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.042864 |
|
||
| 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.042864 |
|
||
| 1 5 5 1 | 1 2 1 2 | 89 30 | (-) 18401 | 0.034840 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.056064 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.056064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.197639
|
||
|
||
|
||
Printed all double excitations greater than 0.030638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4738 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8200 % / 0.7063 %
|
||
|
||
||T1||/||T2|| : 8.0325
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.638796 |
|
||
| 3 3 | 1 1 | 70 | | 0.638796 |
|
||
| 5 5 | 1 1 | 85 | | 0.318956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.024906 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.044989 |
|
||
| 7 6 3 2 | 2 1 1 1 | 74 57 | (+) 17213 | -0.025594 |
|
||
| 7 6 3 2 | 1 2 1 1 | 73 58 | (+) 17141 | -0.025594 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
|
||
Printed all single excitations greater than 0.198468
|
||
|
||
|
||
Printed all double excitations greater than 0.024708
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6667 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4788 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2836 % / 1.2376 %
|
||
|
||
||T1||/||T2|| : 8.0460
|
||
|
||
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 | 55 | | -0.696600 |
|
||
| 3 3 | 1 1 | 70 | | 0.696600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 70 55 | (-) 2470 | 0.031542 |
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | -0.057306 |
|
||
| 7 6 3 2 | 2 1 1 1 | 74 57 | (-) 17213 | 0.031730 |
|
||
| 7 6 3 2 | 1 2 1 1 | 73 58 | (-) 17141 | 0.031730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.198473
|
||
|
||
|
||
Printed all double excitations greater than 0.024667
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4679758095 12.7342695538
|
||
2 0.5781851828 15.7332191549
|
||
3 0.6272889681 17.0694011211
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.866631076505527
|
||
@@ 2 2 -108.756421703180706
|
||
@@ 2 3 -108.707317917945289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.2630 %
|
||
|
||
Double Excitation Contribution : 13.7370 %
|
||
|
||
||T1||/||T2|| : 2.5059
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.906080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.170214 |
|
||
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.106888 |
|
||
| 5 5 2 1 | 12 23 1 1 | 44 23 | 15316 | -0.086562 |
|
||
| 2 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.078439 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.209485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9586
|
||
|
||
Printed all single excitations greater than 0.185756
|
||
|
||
Printed all double excitations greater than 0.074127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2784 %
|
||
|
||
Double Excitation Contribution : 3.7216 %
|
||
|
||
||T1||/||T2|| : 5.0863
|
||
|
||
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 | 31 | | 0.972098 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.070191 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.050487 |
|
||
| 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.046546 |
|
||
| 6 5 1 1 | 2 18 2 2 | 18 46 | 17199 | -0.041675 |
|
||
| 5 5 2 1 | 2 19 1 2 | 34 47 | 17298 | -0.042980 |
|
||
| 5 5 2 1 | 18 19 1 2 | 50 47 | 17314 | -0.040387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.196243
|
||
|
||
Printed all double excitations greater than 0.038583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5389 %
|
||
|
||
Double Excitation Contribution : 6.4611 %
|
||
|
||
||T1||/||T2|| : 3.8049
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | -0.943601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.064189 |
|
||
| 5 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.055920 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.103540 |
|
||
| 5 1 2 5 | 16 7 1 1 | 48 95 | 21296 | 0.062734 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.105025 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
Printed all single excitations greater than 0.193431
|
||
|
||
Printed all double excitations greater than 0.050837
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3901567934 10.6167064068
|
||
2 0.5595916787 15.2272641700
|
||
3 0.6216303794 16.9154230916
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.944450092645241
|
||
@@ 2 2 -108.775015207316230
|
||
@@ 2 3 -108.712976506581199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6167 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1373 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7300 % / 2.1327 %
|
||
|
||
||T1||/||T2|| : 5.8251
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.967731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.057396 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.075511 |
|
||
| 5 5 2 1 | 12 23 1 1 | 44 23 | (-) 15316 | 0.039709 |
|
||
| 2 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.038823 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.058148 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.197117
|
||
|
||
|
||
Printed all double excitations greater than 0.033839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8552 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3634 % / 0.7813 %
|
||
|
||
||T1||/||T2|| : 9.2927
|
||
|
||
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 | 31 | | 0.960770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.024295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
|
||
Printed all single excitations greater than 0.198852
|
||
|
||
|
||
Printed all double excitations greater than 0.021399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4415 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8030 % / 1.7554 %
|
||
|
||
||T1||/||T2|| : 6.1714
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | -0.956739 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | 0.038711 |
|
||
| 2 1 3 3 | 8 10 1 1 | 39 48 | (+) 11649 | 0.040869 |
|
||
| 6 5 1 1 | 4 25 2 1 | 20 25 | (-) 15458 | -0.033172 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.052920 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.051901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
|
||
Printed all single excitations greater than 0.197425
|
||
|
||
|
||
Printed all double excitations greater than 0.031990
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4679758095 12.7342695538
|
||
2 0.5781851828 15.7332191549
|
||
3 0.6272889681 17.0694011211
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.866631076505527
|
||
@@ 3 2 -108.756421703180692
|
||
@@ 3 3 -108.707317917945289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.2630 %
|
||
|
||
Double Excitation Contribution : 13.7370 %
|
||
|
||
||T1||/||T2|| : 2.5059
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.906080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.209485 |
|
||
| 5 5 3 1 | 17 1 1 1 | 57 1 | 13503 | 0.078439 |
|
||
| 5 5 3 1 | 4 23 1 1 | 44 23 | 15316 | -0.086562 |
|
||
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.106888 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.170214 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9586
|
||
|
||
Printed all single excitations greater than 0.185756
|
||
|
||
Printed all double excitations greater than 0.074127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2784 %
|
||
|
||
Double Excitation Contribution : 3.7216 %
|
||
|
||
||T1||/||T2|| : 5.0863
|
||
|
||
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 | 39 | | 0.972098 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.050487 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.070191 |
|
||
| 7 6 1 2 | 9 1 1 1 | 9 57 | 18103 | -0.041675 |
|
||
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.046546 |
|
||
| 5 6 3 2 | 1 2 1 1 | 41 58 | 18218 | -0.040387 |
|
||
| 5 6 3 2 | 17 2 1 1 | 57 58 | 18234 | -0.042980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.196243
|
||
|
||
Printed all double excitations greater than 0.038583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5389 %
|
||
|
||
Double Excitation Contribution : 6.4611 %
|
||
|
||
||T1||/||T2|| : 3.8049
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | -0.943601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.055920 |
|
||
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.064189 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.105025 |
|
||
| 5 1 3 5 | 8 7 1 1 | 48 95 | 21296 | 0.062734 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.103540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
Printed all single excitations greater than 0.193431
|
||
|
||
Printed all double excitations greater than 0.050837
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3901567934 10.6167064068
|
||
2 0.5595916787 15.2272641700
|
||
3 0.6216303794 16.9154230916
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.944450092645241
|
||
@@ 3 2 -108.775015207316216
|
||
@@ 3 3 -108.712976506581214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6167 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1373 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7300 % / 2.1327 %
|
||
|
||
||T1||/||T2|| : 5.8251
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.967731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.058148 |
|
||
| 5 5 3 1 | 17 1 1 1 | 57 1 | (-) 13503 | -0.038823 |
|
||
| 5 5 3 1 | 4 23 1 1 | 44 23 | (-) 15316 | 0.039709 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.075511 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.057396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.197117
|
||
|
||
|
||
Printed all double excitations greater than 0.033839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8552 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3634 % / 0.7813 %
|
||
|
||
||T1||/||T2|| : 9.2927
|
||
|
||
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 | 39 | | 0.960770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.024295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
|
||
Printed all single excitations greater than 0.198852
|
||
|
||
|
||
Printed all double excitations greater than 0.021399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4415 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8030 % / 1.7554 %
|
||
|
||
||T1||/||T2|| : 6.1714
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | -0.956739 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | 0.038711 |
|
||
| 4 2 1 1 | 4 11 2 2 | 12 26 | (+) 10434 | 0.040869 |
|
||
| 8 5 2 1 | 4 25 1 1 | 36 25 | (-) 15474 | -0.033172 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.051901 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.052920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
|
||
Printed all single excitations greater than 0.197425
|
||
|
||
|
||
Printed all double excitations greater than 0.031990
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25992
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
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 0.6534558970 17.7814394766
|
||
2 0.6595123524 17.9462440127
|
||
3 0.9607602893 26.1436173658
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.681150989059645
|
||
@@ 4 2 -108.675094533611571
|
||
@@ 4 3 -108.373846596726239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9111 %
|
||
|
||
Double Excitation Contribution : 6.0889 %
|
||
|
||
||T1||/||T2|| : 3.9273
|
||
|
||
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 | 32 | | 0.680626 |
|
||
| 3 2 | 1 1 | 17 | | 0.680677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.073659 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | -0.054955 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.062277 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.062279 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.073656 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.054945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.193815
|
||
|
||
Printed all double excitations greater than 0.049351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9462 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4789 %
|
||
|
||
Double Excitation Contribution : 5.5211 %
|
||
|
||
||T1||/||T2|| : 4.1367
|
||
|
||
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 | 32 | | 0.682823 |
|
||
| 3 2 | 1 1 | 17 | | -0.682796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.063044 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.050332 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.063043 |
|
||
| 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | 0.047419 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.063051 |
|
||
| 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | -0.047415 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.063050 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.050328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.194401
|
||
|
||
Printed all double excitations greater than 0.046994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1436 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2507 %
|
||
|
||
Double Excitation Contribution : 6.7493 %
|
||
|
||
||T1||/||T2|| : 3.7170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 9 | | 0.963089 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.082970 |
|
||
| 7 5 2 1 | 9 18 1 1 | 25 18 | 20475 | -0.063047 |
|
||
| 6 5 3 1 | 9 18 1 1 | 41 18 | 20491 | -0.063048 |
|
||
| 8 1 1 5 | 6 12 1 1 | 6 100 | 25048 | -0.065147 |
|
||
| 6 1 3 5 | 1 12 1 1 | 33 100 | 25075 | 0.103254 |
|
||
| 4 1 5 5 | 1 12 1 1 | 49 100 | 25091 | 0.103254 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.193133
|
||
|
||
Printed all double excitations greater than 0.051959
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51930
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
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 0.6492398098 17.6667139097
|
||
2 0.6594847405 17.9454926531
|
||
3 0.9591425144 26.0995954703
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.685367076193387
|
||
@@ 4 2 -108.675122145572516
|
||
@@ 4 3 -108.375464371668002
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6667 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4786 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2836 % / 1.2378 %
|
||
|
||
||T1||/||T2|| : 8.0455
|
||
|
||
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 | 32 | | 0.696605 |
|
||
| 3 2 | 1 1 | 17 | | 0.696594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.031522 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.025418 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.025803 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.025808 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.031528 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.025417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.198473
|
||
|
||
|
||
Printed all double excitations greater than 0.024669
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2447 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2956 % / 1.4597 %
|
||
|
||
||T1||/||T2|| : 7.4814
|
||
|
||
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 | 32 | | -0.696300 |
|
||
| 3 2 | 1 1 | 17 | | 0.696313 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.038007 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.028315 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.038013 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.028313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.198237
|
||
|
||
|
||
Printed all double excitations greater than 0.026497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8228 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6968 % / 1.4804 %
|
||
|
||
||T1||/||T2|| : 6.7030
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 9 | | 0.984298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 2 | 1 1 1 1 | 66 31 | (+) 2496 | -0.040307 |
|
||
| 1 6 3 5 | 20 1 1 1 | 58 66 | (+) 5323 | -0.040307 |
|
||
| 7 5 2 1 | 9 18 1 1 | 25 18 | (-) 20475 | 0.030650 |
|
||
| 6 5 3 1 | 9 18 1 1 | 41 18 | (-) 20491 | 0.030650 |
|
||
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.051867 |
|
||
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.051867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.197811
|
||
|
||
|
||
Printed all double excitations greater than 0.029511
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 29465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 73
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2834335999 7.7126205848
|
||
2 0.4232619255 11.5175428762
|
||
3 0.5500865723 14.9686170667
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.051173286128702
|
||
@@ 5 2 -108.911344960525241
|
||
@@ 5 3 -108.784520313756957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7126 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2644 %
|
||
|
||
Double Excitation Contribution : 2.7356 %
|
||
|
||
||T1||/||T2|| : 5.9628
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.689618 |
|
||
| 7 3 | 1 1 | 73 | | -0.689618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | 0.033204 |
|
||
| 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | -0.033204 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.038487 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.038487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.197245
|
||
|
||
Printed all double excitations greater than 0.033079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6405 %
|
||
|
||
Double Excitation Contribution : 3.3595 %
|
||
|
||
||T1||/||T2|| : 5.3634
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | -0.317397 |
|
||
| 5 1 | 2 2 | 30 | | 0.343054 |
|
||
| 5 1 | 3 2 | 31 | | -0.199644 |
|
||
| 6 2 | 1 1 | 57 | | 0.587309 |
|
||
| 7 3 | 1 1 | 73 | | 0.587309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | -0.037504 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | -0.037504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.196612
|
||
|
||
Printed all double excitations greater than 0.036658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6327 %
|
||
|
||
Double Excitation Contribution : 6.3673 %
|
||
|
||
||T1||/||T2|| : 3.8348
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.913486 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.053429 |
|
||
| 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | 0.051245 |
|
||
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | -0.071469 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.105225 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.105225 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9312
|
||
|
||
Printed all single excitations greater than 0.193528
|
||
|
||
Printed all double excitations greater than 0.050467
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 58815
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 73
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1761547561 4.7934147475
|
||
2 0.2188755836 5.9559075995
|
||
3 0.4915128987 13.3747463316
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.158452129967230
|
||
@@ 5 2 -109.115731302426951
|
||
@@ 5 3 -108.843093987290089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3958 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2044 % / 0.3997 %
|
||
|
||
||T1||/||T2|| : 12.8264
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.688844 |
|
||
| 7 3 | 1 1 | 73 | | 0.688844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.005618 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005743 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.005067 |
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003174 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.005618 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005743 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.005067 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003174 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.012908 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | 0.006070 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.007896 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.010864 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.006132 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007210 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003414 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003323 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003323 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.008490 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.010864 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.010859 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.006132 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.007417 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.007210 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.007441 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005742 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003728 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003287 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.003139 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003338 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004846 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.012908 |
|
||
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | 0.006070 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007896 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003414 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003394 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003394 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004702 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003668 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003960 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003960 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.008520 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003309 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005220 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008520 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005220 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003688 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.006622 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.003351 |
|
||
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004380 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.006709 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.004401 |
|
||
| 5 1 2 2 | 5 3 1 1 | 37 33 | (+) 15573 | -0.003446 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | -0.003710 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.005292 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.004085 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.008509 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006235 |
|
||
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003471 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.008509 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006235 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006714 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003993 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003955 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.004702 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003668 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008520 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003960 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005220 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008520 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003309 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.005220 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003688 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003960 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.008509 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006235 |
|
||
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004380 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.006709 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.004401 |
|
||
| 7 1 1 3 | 5 3 2 1 | 21 41 | (+) 22944 | -0.003446 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.003351 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006714 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003471 |
|
||
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003993 |
|
||
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003955 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.003710 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.005292 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.004085 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008509 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006235 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.006622 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.008490 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.010859 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.007417 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004846 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.007441 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005742 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003728 |
|
||
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003287 |
|
||
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.003139 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003338 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.199395
|
||
|
||
|
||
Printed all double excitations greater than 0.003109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3574 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1560 % / 0.4866 %
|
||
|
||
||T1||/||T2|| : 12.4345
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | -0.692250 |
|
||
| 7 3 | 1 1 | 73 | | 0.692250 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005608 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.006034 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005079 |
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003261 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.005608 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.006034 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.005079 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003261 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.013275 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | -0.006331 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.008007 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.009405 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012800 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.008186 |
|
||
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | -0.005646 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.003237 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.008857 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006675 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003348 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004349 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003869 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003670 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004098 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.010249 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009405 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.007393 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012800 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.007373 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.008186 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.008857 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006675 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004349 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003869 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003670 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004098 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | 0.005646 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.013275 |
|
||
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | 0.006331 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.008007 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003237 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003348 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.004654 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | 0.003697 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.003564 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008435 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.003479 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005202 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.003212 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.003833 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.007427 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.003499 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.003270 |
|
||
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004374 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.007000 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004390 |
|
||
| 5 1 2 2 | 5 3 1 1 | 37 33 | (+) 15573 | 0.003493 |
|
||
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.004073 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003990 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.005852 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.004465 |
|
||
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003236 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.008197 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006113 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003295 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.004654 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003697 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.003212 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003564 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008435 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003479 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.005202 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003833 |
|
||
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003295 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.003270 |
|
||
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004374 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.007000 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.004390 |
|
||
| 7 1 1 3 | 5 3 2 1 | 21 41 | (+) 22944 | -0.003493 |
|
||
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.004073 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.003499 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003236 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.003990 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.005852 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.004465 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008197 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006113 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007427 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.004632 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.004081 |
|
||
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.004079 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.004431 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.004167 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.003228 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.004632 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.004081 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.010249 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.007393 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.007373 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.004079 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.004431 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.004167 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.003228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.199356
|
||
|
||
|
||
Printed all double excitations greater than 0.003207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1891 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6191 % / 1.1918 %
|
||
|
||
||T1||/||T2|| : 7.3634
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.861911 |
|
||
| 5 1 | 2 2 | 30 | | -0.400224 |
|
||
| 5 1 | 3 2 | 31 | | 0.264445 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.046587 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.046587 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.036212 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.036212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.198181
|
||
|
||
|
||
Printed all double excitations greater than 0.026914
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2505588698 6.8180536730
|
||
2 0.5630640812 15.3217530475
|
||
3 0.6990104517 19.0210419688
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.084048016239038
|
||
@@ 6 2 -108.771542804857688
|
||
@@ 6 3 -108.635596434293632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2516 %
|
||
|
||
Double Excitation Contribution : 5.7484 %
|
||
|
||
||T1||/||T2|| : 4.0492
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.957471 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.070308 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.123937 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.102296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.194167
|
||
|
||
Printed all double excitations greater than 0.047952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8864 %
|
||
|
||
Double Excitation Contribution : 3.1136 %
|
||
|
||
||T1||/||T2|| : 5.5783
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.893204 |
|
||
| 5 2 | 2 1 | 34 | | -0.322394 |
|
||
| 5 2 | 3 1 | 35 | | 0.242468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.040415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.196862
|
||
|
||
Printed all double excitations greater than 0.035291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3109 %
|
||
|
||
Double Excitation Contribution : 4.6891 %
|
||
|
||
||T1||/||T2|| : 4.5084
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.351031 |
|
||
| 5 2 | 2 1 | 34 | | 0.866806 |
|
||
| 5 2 | 3 1 | 35 | | -0.242321 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.082334 |
|
||
| 1 1 5 2 | 25 21 1 1 | 113 51 | 5863 | -0.072374 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.046314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.195255
|
||
|
||
Printed all double excitations greater than 0.043309
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2134872199 5.8092827652
|
||
2 0.5251623768 14.2903952074
|
||
3 0.6801710174 18.5083948835
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.121119666104534
|
||
@@ 6 2 -108.809444509236613
|
||
@@ 6 3 -108.654435868604423
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8093 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4569 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4782 % / 1.0649 %
|
||
|
||
||T1||/||T2|| : 7.9878
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.976907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025761 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.038990 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.050137 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.038875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.198451
|
||
|
||
|
||
Printed all double excitations greater than 0.024844
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2904 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1976 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2075 % / 0.5949 %
|
||
|
||
||T1||/||T2|| : 11.1187
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.831826 |
|
||
| 5 2 | 2 1 | 34 | | -0.426046 |
|
||
| 5 2 | 3 1 | 35 | | 0.311764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.005729 |
|
||
| 5 2 1 1 | 20 1 1 1 | 20 1 | (-) 20 | -0.004379 |
|
||
| 5 2 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.007302 |
|
||
| 5 2 1 1 | 4 2 2 1 | 32 2 | (-) 147 | 0.005195 |
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.008865 |
|
||
| 6 2 2 1 | 2 1 1 1 | 58 1 | (-) 58 | -0.007302 |
|
||
| 6 2 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004851 |
|
||
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.012489 |
|
||
| 6 2 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.004013 |
|
||
| 7 2 3 1 | 12 6 1 2 | 84 21 | (-) 2384 | 0.004003 |
|
||
| 7 2 3 1 | 13 6 1 2 | 85 21 | (-) 2385 | 0.006277 |
|
||
| 7 2 3 1 | 9 7 1 2 | 81 22 | (-) 2496 | -0.003947 |
|
||
| 1 2 5 1 | 26 5 1 2 | 114 20 | (-) 2299 | -0.003679 |
|
||
| 1 2 5 1 | 27 5 1 2 | 115 20 | (-) 2300 | 0.005075 |
|
||
| 1 2 5 1 | 1 6 1 2 | 89 21 | (-) 2389 | -0.003681 |
|
||
| 1 2 5 1 | 2 6 1 2 | 90 21 | (-) 2390 | 0.003680 |
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.006408 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.014140 |
|
||
| 5 1 1 2 | 3 11 1 1 | 3 41 | (+) 4603 | 0.004073 |
|
||
| 5 1 1 2 | 3 11 1 1 | 3 41 | (-) 4603 | 0.005070 |
|
||
| 5 1 1 2 | 21 12 2 1 | 49 42 | (-) 4764 | 0.006815 |
|
||
| 5 1 1 2 | 2 22 1 1 | 2 52 | (+) 5867 | -0.005845 |
|
||
| 5 1 1 2 | 2 22 1 1 | 2 52 | (-) 5867 | -0.007861 |
|
||
| 5 1 1 2 | 3 22 1 1 | 3 52 | (+) 5868 | -0.008449 |
|
||
| 5 1 1 2 | 3 22 1 1 | 3 52 | (-) 5868 | -0.008275 |
|
||
| 5 1 1 2 | 5 22 1 1 | 5 52 | (-) 5870 | 0.004929 |
|
||
| 5 1 1 2 | 7 22 1 1 | 7 52 | (+) 5872 | 0.005010 |
|
||
| 5 1 1 2 | 7 22 1 1 | 7 52 | (-) 5872 | 0.006233 |
|
||
| 5 1 1 2 | 8 22 1 1 | 8 52 | (+) 5873 | -0.005408 |
|
||
| 5 1 1 2 | 8 22 1 1 | 8 52 | (-) 5873 | -0.005518 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | -0.007166 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (+) 4552 | 0.005529 |
|
||
| 6 1 2 2 | 12 10 1 1 | 68 40 | (+) 4553 | -0.005194 |
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | -0.008335 |
|
||
| 7 1 3 2 | 11 10 1 1 | 83 40 | (-) 4568 | 0.007785 |
|
||
| 7 1 3 2 | 14 10 1 1 | 86 40 | (-) 4571 | -0.006274 |
|
||
| 7 1 3 2 | 15 10 1 1 | 87 40 | (-) 4572 | -0.008395 |
|
||
| 7 1 3 2 | 3 11 1 1 | 75 41 | (-) 4675 | 0.003776 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.009755 |
|
||
| 7 1 3 2 | 9 22 1 1 | 81 52 | (+) 5946 | -0.003830 |
|
||
| 1 1 5 2 | 3 10 1 1 | 91 40 | (-) 4576 | 0.005154 |
|
||
| 1 1 5 2 | 4 10 1 1 | 92 40 | (-) 4577 | -0.005364 |
|
||
| 1 1 5 2 | 25 21 1 1 | 113 51 | (+) 5863 | -0.008313 |
|
||
| 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | -0.009741 |
|
||
| 1 1 5 2 | 26 21 1 1 | 114 51 | (+) 5864 | 0.007298 |
|
||
| 1 1 5 2 | 26 21 1 1 | 114 51 | (-) 5864 | 0.008655 |
|
||
| 1 1 5 2 | 27 21 1 1 | 115 51 | (+) 5865 | 0.003924 |
|
||
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.008669 |
|
||
| 6 1 1 1 | 15 3 2 1 | 31 3 | (-) 9512 | -0.003687 |
|
||
| 6 1 1 1 | 16 17 1 2 | 16 44 | (+) 12900 | -0.004716 |
|
||
| 6 1 1 1 | 16 17 1 2 | 16 44 | (-) 12900 | 0.003780 |
|
||
| 6 1 1 1 | 1 17 2 2 | 17 44 | (+) 12901 | -0.003953 |
|
||
| 6 1 1 1 | 2 17 2 2 | 18 44 | (+) 12902 | -0.004542 |
|
||
| 6 1 1 1 | 3 17 2 2 | 19 44 | (+) 12903 | 0.004953 |
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.011898 |
|
||
| 6 1 1 1 | 3 18 1 2 | 3 45 | (-) 12970 | -0.004269 |
|
||
| 6 1 1 1 | 4 18 1 2 | 4 45 | (-) 12971 | 0.004726 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | 0.007983 |
|
||
| 6 1 1 1 | 2 18 2 2 | 18 45 | (+) 12985 | 0.003815 |
|
||
| 6 1 1 1 | 3 18 2 2 | 19 45 | (+) 12986 | -0.008493 |
|
||
| 6 1 1 1 | 3 18 2 2 | 19 45 | (-) 12986 | 0.003781 |
|
||
| 6 1 1 1 | 5 18 2 2 | 21 45 | (-) 12988 | 0.005680 |
|
||
| 6 1 1 1 | 6 18 2 2 | 22 45 | (+) 12989 | -0.004602 |
|
||
| 6 1 1 1 | 15 19 2 2 | 31 46 | (-) 13081 | 0.006414 |
|
||
| 6 1 1 1 | 2 20 2 2 | 18 47 | (+) 13151 | 0.004592 |
|
||
| 6 1 1 1 | 3 20 2 2 | 19 47 | (+) 13152 | -0.007261 |
|
||
| 6 1 1 1 | 3 20 2 2 | 19 47 | (-) 13152 | 0.006050 |
|
||
| 6 1 1 1 | 6 20 2 2 | 22 47 | (+) 13155 | 0.006403 |
|
||
| 6 1 1 1 | 6 20 2 2 | 22 47 | (-) 13155 | -0.003994 |
|
||
| 6 1 1 1 | 5 22 2 2 | 21 49 | (-) 13320 | 0.004039 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.010316 |
|
||
| 5 1 2 1 | 20 23 1 1 | 52 23 | (-) 11193 | -0.005557 |
|
||
| 5 1 2 1 | 21 23 1 1 | 53 23 | (-) 11194 | 0.003766 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | 0.008454 |
|
||
| 5 1 2 1 | 12 17 1 2 | 44 44 | (+) 12928 | 0.003982 |
|
||
| 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | -0.012258 |
|
||
| 5 1 2 1 | 15 17 1 2 | 47 44 | (+) 12931 | -0.004449 |
|
||
| 5 1 2 1 | 15 17 1 2 | 47 44 | (-) 12931 | 0.008789 |
|
||
| 5 1 2 1 | 1 19 1 2 | 33 46 | (-) 13083 | 0.003765 |
|
||
| 5 1 2 1 | 14 19 1 2 | 46 46 | (-) 13096 | 0.005721 |
|
||
| 5 1 2 1 | 13 20 1 2 | 45 47 | (-) 13178 | -0.004712 |
|
||
| 5 1 2 1 | 28 20 1 2 | 60 47 | (-) 13193 | -0.007053 |
|
||
| 8 1 3 1 | 2 20 1 2 | 62 47 | (-) 13195 | -0.004186 |
|
||
| 8 1 3 1 | 4 24 1 2 | 64 51 | (-) 13529 | -0.003970 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.015926 |
|
||
| 2 1 5 1 | 3 17 1 2 | 71 44 | (-) 12955 | -0.005937 |
|
||
| 2 1 5 1 | 4 17 1 2 | 72 44 | (-) 12956 | 0.006242 |
|
||
| 2 1 5 1 | 4 18 1 2 | 72 45 | (+) 13039 | -0.005972 |
|
||
| 2 1 5 1 | 4 18 1 2 | 72 45 | (-) 13039 | 0.003733 |
|
||
| 2 1 5 1 | 5 18 1 2 | 73 45 | (+) 13040 | 0.007755 |
|
||
| 2 1 5 1 | 5 18 1 2 | 73 45 | (-) 13040 | -0.003839 |
|
||
| 2 1 5 1 | 8 18 1 2 | 76 45 | (+) 13043 | -0.006990 |
|
||
| 2 1 5 1 | 9 18 1 2 | 77 45 | (+) 13044 | -0.003696 |
|
||
| 2 1 5 1 | 13 18 1 2 | 81 45 | (+) 13048 | 0.004197 |
|
||
| 2 1 5 1 | 7 20 1 2 | 75 47 | (-) 13208 | -0.007949 |
|
||
| 2 1 5 1 | 9 20 1 2 | 77 47 | (-) 13210 | -0.004165 |
|
||
| 2 1 5 1 | 11 20 1 2 | 79 47 | (+) 13212 | 0.003968 |
|
||
| 2 1 5 1 | 9 22 1 2 | 77 49 | (-) 13376 | -0.004074 |
|
||
| 2 1 5 1 | 12 22 1 2 | 80 49 | (-) 13379 | 0.004660 |
|
||
| 2 3 5 3 | 14 13 1 1 | 82 82 | (-) 16120 | 0.004039 |
|
||
| 6 5 1 5 | 11 11 1 1 | 11 95 | (-) 17128 | -0.003817 |
|
||
| 7 3 1 2 | 3 11 1 1 | 3 27 | (+) 20772 | -0.004542 |
|
||
| 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.012336 |
|
||
| 7 3 1 2 | 4 11 2 1 | 20 27 | (+) 20789 | -0.004035 |
|
||
| 7 3 1 2 | 5 11 2 1 | 21 27 | (+) 20790 | 0.005725 |
|
||
| 8 3 2 2 | 8 14 1 1 | 40 30 | (+) 21058 | -0.003682 |
|
||
| 5 3 3 2 | 4 12 1 1 | 44 28 | (+) 20896 | -0.005684 |
|
||
| 3 3 5 2 | 5 11 1 1 | 73 27 | (+) 20842 | 0.004376 |
|
||
| 8 3 1 1 | 8 11 1 2 | 8 26 | (-) 24501 | 0.003707 |
|
||
| 8 3 1 1 | 4 13 2 2 | 12 28 | (-) 24617 | 0.006664 |
|
||
| 7 3 2 1 | 9 9 1 2 | 25 24 | (+) 24406 | -0.004788 |
|
||
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.010743 |
|
||
| 7 3 2 1 | 3 10 1 2 | 19 25 | (+) 24456 | 0.004446 |
|
||
| 7 3 2 1 | 3 10 1 2 | 19 25 | (-) 24456 | 0.004399 |
|
||
| 7 3 2 1 | 4 10 1 2 | 20 25 | (+) 24457 | 0.003986 |
|
||
| 7 3 2 1 | 2 11 1 2 | 18 26 | (-) 24511 | -0.004389 |
|
||
| 7 3 2 1 | 3 12 1 2 | 19 27 | (-) 24568 | -0.003637 |
|
||
| 6 3 3 1 | 11 11 1 2 | 43 26 | (-) 24536 | 0.008906 |
|
||
| 4 3 5 1 | 1 9 1 2 | 49 24 | (-) 24430 | 0.004930 |
|
||
| 4 3 5 1 | 2 10 1 2 | 50 25 | (-) 24487 | -0.003628 |
|
||
| 8 1 1 3 | 8 11 2 1 | 16 49 | (+) 25797 | 0.003830 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.003770 |
|
||
| 6 1 3 3 | 15 9 1 1 | 47 47 | (+) 25716 | -0.003924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.199196
|
||
|
||
|
||
Printed all double excitations greater than 0.003583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5084 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3718 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4860 % / 1.1422 %
|
||
|
||
||T1||/||T2|| : 7.7728
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.480215 |
|
||
| 5 2 | 2 1 | 34 | | 0.781103 |
|
||
| 5 2 | 3 1 | 35 | | -0.214594 |
|
||
| 6 1 | 2 2 | 18 | | 0.235130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | -0.031430 |
|
||
| 1 1 5 2 | 25 21 1 1 | 113 51 | (+) 5863 | -0.031540 |
|
||
| 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | -0.036290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.198365
|
||
|
||
|
||
Printed all double excitations greater than 0.025520
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2505588698 6.8180536730
|
||
2 0.5630640812 15.3217530475
|
||
3 0.6990104517 19.0210419688
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.084048016239038
|
||
@@ 7 2 -108.771542804857660
|
||
@@ 7 3 -108.635596434293618
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2516 %
|
||
|
||
Double Excitation Contribution : 5.7484 %
|
||
|
||
||T1||/||T2|| : 4.0492
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.957471 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.070308 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.102296 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.123937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.194167
|
||
|
||
Printed all double excitations greater than 0.047952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8864 %
|
||
|
||
Double Excitation Contribution : 3.1136 %
|
||
|
||
||T1||/||T2|| : 5.5783
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.893204 |
|
||
| 5 3 | 2 1 | 42 | | -0.322394 |
|
||
| 5 3 | 3 1 | 43 | | 0.242468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.040415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.196862
|
||
|
||
Printed all double excitations greater than 0.035291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3109 %
|
||
|
||
Double Excitation Contribution : 4.6891 %
|
||
|
||
||T1||/||T2|| : 4.5084
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.351031 |
|
||
| 5 3 | 2 1 | 42 | | 0.866806 |
|
||
| 5 3 | 3 1 | 43 | | -0.242321 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.082334 |
|
||
| 1 1 5 3 | 2 2 1 1 | 90 40 | 4575 | -0.072374 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.046314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.195255
|
||
|
||
Printed all double excitations greater than 0.043309
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 42
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2134872199 5.8092827652
|
||
2 0.5251623768 14.2903952074
|
||
3 0.6801710174 18.5083948835
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.121119666104548
|
||
@@ 7 2 -108.809444509236599
|
||
@@ 7 3 -108.654435868604395
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8093 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4569 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4782 % / 1.0649 %
|
||
|
||
||T1||/||T2|| : 7.9878
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.976907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025761 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.038875 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.050137 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.038990 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.198451
|
||
|
||
|
||
Printed all double excitations greater than 0.024844
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2904 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1976 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2075 % / 0.5949 %
|
||
|
||
||T1||/||T2|| : 11.1187
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.831826 |
|
||
| 5 3 | 2 1 | 42 | | -0.426046 |
|
||
| 5 3 | 3 1 | 43 | | 0.311764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.005729 |
|
||
| 5 3 1 1 | 20 1 1 1 | 20 1 | (-) 20 | -0.004379 |
|
||
| 5 3 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.007302 |
|
||
| 5 3 1 1 | 13 1 2 1 | 41 1 | (-) 41 | 0.007302 |
|
||
| 5 3 1 1 | 4 2 2 1 | 32 2 | (-) 147 | 0.005195 |
|
||
| 5 3 1 1 | 7 6 1 2 | 7 21 | (-) 2307 | -0.003679 |
|
||
| 5 3 1 1 | 8 6 1 2 | 8 21 | (-) 2308 | 0.005075 |
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.008865 |
|
||
| 6 3 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004851 |
|
||
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.012489 |
|
||
| 6 3 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.004013 |
|
||
| 7 3 3 1 | 9 7 1 2 | 81 22 | (-) 2496 | -0.003947 |
|
||
| 1 3 5 1 | 4 6 1 2 | 92 21 | (-) 2392 | 0.004003 |
|
||
| 1 3 5 1 | 5 6 1 2 | 93 21 | (-) 2393 | 0.006277 |
|
||
| 1 3 5 1 | 9 6 1 2 | 97 21 | (-) 2397 | -0.003681 |
|
||
| 1 3 5 1 | 10 6 1 2 | 98 21 | (-) 2398 | 0.003680 |
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.006408 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | -0.007166 |
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | -0.008335 |
|
||
| 5 1 1 3 | 7 14 1 1 | 7 52 | (-) 5872 | 0.007785 |
|
||
| 5 1 1 3 | 10 14 1 1 | 10 52 | (-) 5875 | -0.006274 |
|
||
| 5 1 1 3 | 11 14 1 1 | 11 52 | (-) 5876 | -0.008395 |
|
||
| 5 1 1 3 | 15 14 1 1 | 15 52 | (-) 5880 | 0.005154 |
|
||
| 5 1 1 3 | 16 14 1 1 | 16 52 | (-) 5881 | -0.005364 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.014140 |
|
||
| 5 1 1 3 | 6 14 2 1 | 34 52 | (+) 5899 | 0.004073 |
|
||
| 5 1 1 3 | 6 14 2 1 | 34 52 | (-) 5899 | 0.005070 |
|
||
| 7 1 3 3 | 7 14 1 1 | 79 52 | (+) 5944 | -0.003830 |
|
||
| 7 1 3 3 | 7 14 1 1 | 79 52 | (-) 5944 | 0.003776 |
|
||
| 7 1 3 3 | 8 15 1 1 | 80 53 | (-) 6060 | 0.006815 |
|
||
| 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | -0.009741 |
|
||
| 1 1 5 3 | 3 2 1 1 | 91 40 | (-) 4576 | 0.008655 |
|
||
| 1 1 5 3 | 6 2 1 1 | 94 40 | (-) 4579 | -0.007861 |
|
||
| 1 1 5 3 | 7 2 1 1 | 95 40 | (-) 4580 | -0.008275 |
|
||
| 1 1 5 3 | 9 2 1 1 | 97 40 | (-) 4582 | 0.004929 |
|
||
| 1 1 5 3 | 11 2 1 1 | 99 40 | (-) 4584 | 0.006233 |
|
||
| 1 1 5 3 | 12 2 1 1 | 100 40 | (-) 4585 | -0.005518 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (+) 5848 | 0.005529 |
|
||
| 1 1 5 3 | 11 13 1 1 | 99 51 | (+) 5849 | -0.005194 |
|
||
| 1 1 5 3 | 25 13 1 1 | 113 51 | (+) 5863 | 0.003924 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.009755 |
|
||
| 2 3 5 2 | 1 5 1 1 | 69 21 | (+) 11044 | -0.004542 |
|
||
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.008669 |
|
||
| 7 1 1 1 | 15 3 2 1 | 31 3 | (-) 13994 | -0.003687 |
|
||
| 7 1 1 1 | 1 18 2 2 | 17 45 | (-) 17466 | 0.004039 |
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.010316 |
|
||
| 5 1 3 1 | 12 23 1 1 | 52 23 | (-) 15675 | -0.005557 |
|
||
| 5 1 3 1 | 13 23 1 1 | 53 23 | (-) 15676 | 0.003766 |
|
||
| 3 1 5 1 | 14 27 1 2 | 82 54 | (+) 18278 | -0.004716 |
|
||
| 3 1 5 1 | 14 27 1 2 | 82 54 | (-) 18278 | 0.003780 |
|
||
| 3 1 5 1 | 15 27 1 2 | 83 54 | (+) 18279 | -0.003953 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 55 | (+) 18280 | 0.004542 |
|
||
| 7 2 1 2 | 2 1 1 1 | 2 55 | (+) 18281 | 0.004953 |
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | 0.008454 |
|
||
| 7 2 1 2 | 11 1 2 1 | 27 55 | (+) 18306 | 0.003982 |
|
||
| 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | -0.012258 |
|
||
| 7 2 1 2 | 14 1 2 1 | 30 55 | (+) 18309 | -0.004449 |
|
||
| 7 2 1 2 | 14 1 2 1 | 30 55 | (-) 18309 | 0.008789 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 56 | (+) 18363 | 0.003815 |
|
||
| 7 2 1 2 | 2 2 1 1 | 2 56 | (+) 18364 | -0.008493 |
|
||
| 7 2 1 2 | 2 2 1 1 | 2 56 | (-) 18364 | 0.003781 |
|
||
| 7 2 1 2 | 4 2 1 1 | 4 56 | (-) 18366 | 0.005680 |
|
||
| 7 2 1 2 | 5 2 1 1 | 5 56 | (+) 18367 | -0.004602 |
|
||
| 7 2 1 2 | 1 3 1 1 | 1 57 | (-) 18446 | 0.003765 |
|
||
| 7 2 1 2 | 13 3 2 1 | 29 57 | (-) 18474 | 0.005721 |
|
||
| 7 2 1 2 | 1 4 1 1 | 1 58 | (+) 18529 | 0.004592 |
|
||
| 7 2 1 2 | 2 4 1 1 | 2 58 | (+) 18530 | -0.007261 |
|
||
| 7 2 1 2 | 2 4 1 1 | 2 58 | (-) 18530 | 0.006050 |
|
||
| 7 2 1 2 | 5 4 1 1 | 5 58 | (+) 18533 | 0.006403 |
|
||
| 7 2 1 2 | 5 4 1 1 | 5 58 | (-) 18533 | -0.003994 |
|
||
| 7 2 1 2 | 12 4 2 1 | 28 58 | (+) 18556 | 0.005684 |
|
||
| 7 2 1 2 | 12 4 2 1 | 28 58 | (-) 18556 | -0.007053 |
|
||
| 7 2 1 2 | 14 4 2 1 | 30 58 | (-) 18558 | -0.004186 |
|
||
| 7 2 1 2 | 4 6 1 1 | 4 60 | (-) 18698 | -0.004039 |
|
||
| 7 2 1 2 | 16 8 2 1 | 32 62 | (+) 18892 | 0.003682 |
|
||
| 7 2 1 2 | 16 8 2 1 | 32 62 | (-) 18892 | -0.003970 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.012336 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.011898 |
|
||
| 5 2 3 2 | 14 1 1 1 | 54 55 | (+) 18333 | 0.004035 |
|
||
| 5 2 3 2 | 14 1 1 1 | 54 55 | (-) 18333 | -0.004269 |
|
||
| 5 2 3 2 | 15 1 1 1 | 55 55 | (+) 18334 | -0.005725 |
|
||
| 5 2 3 2 | 15 1 1 1 | 55 55 | (-) 18334 | 0.004726 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.015926 |
|
||
| 5 2 3 2 | 15 2 1 1 | 55 56 | (+) 18417 | -0.005972 |
|
||
| 5 2 3 2 | 15 2 1 1 | 55 56 | (-) 18417 | 0.003733 |
|
||
| 5 2 3 2 | 16 2 1 1 | 56 56 | (+) 18418 | 0.007755 |
|
||
| 5 2 3 2 | 16 2 1 1 | 56 56 | (-) 18418 | -0.003839 |
|
||
| 5 2 3 2 | 19 2 1 1 | 59 56 | (+) 18421 | -0.006990 |
|
||
| 5 2 3 2 | 20 2 1 1 | 60 56 | (+) 18422 | -0.003696 |
|
||
| 5 2 3 2 | 24 2 1 1 | 64 56 | (+) 18426 | 0.004197 |
|
||
| 5 2 3 2 | 3 4 1 1 | 43 58 | (-) 18571 | -0.004712 |
|
||
| 5 2 3 2 | 18 4 1 1 | 58 58 | (-) 18586 | -0.007949 |
|
||
| 5 2 3 2 | 20 4 1 1 | 60 58 | (-) 18588 | -0.004165 |
|
||
| 5 2 3 2 | 22 4 1 1 | 62 58 | (+) 18590 | 0.003968 |
|
||
| 5 2 3 2 | 20 6 1 1 | 60 60 | (-) 18754 | -0.004074 |
|
||
| 5 2 3 2 | 23 6 1 1 | 63 60 | (-) 18757 | 0.004660 |
|
||
| 3 2 5 2 | 1 1 1 1 | 69 55 | (-) 18348 | -0.005937 |
|
||
| 3 2 5 2 | 2 1 1 1 | 70 55 | (-) 18349 | 0.006242 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | 0.007983 |
|
||
| 3 2 5 2 | 14 2 1 1 | 82 56 | (+) 18444 | -0.004376 |
|
||
| 3 2 5 2 | 14 2 1 1 | 82 56 | (-) 18444 | 0.006414 |
|
||
| 7 5 1 5 | 11 11 1 1 | 11 95 | (-) 21610 | -0.003817 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.003770 |
|
||
| 8 1 1 2 | 1 18 1 1 | 1 48 | (+) 25726 | 0.005408 |
|
||
| 8 1 1 2 | 2 19 1 1 | 2 49 | (-) 25783 | -0.003628 |
|
||
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.010743 |
|
||
| 7 1 2 2 | 11 18 1 1 | 27 48 | (+) 25752 | 0.004446 |
|
||
| 7 1 2 2 | 11 18 1 1 | 27 48 | (-) 25752 | 0.004399 |
|
||
| 7 1 2 2 | 12 18 1 1 | 28 48 | (+) 25753 | 0.003986 |
|
||
| 7 1 2 2 | 2 19 1 1 | 18 49 | (+) 25799 | -0.003830 |
|
||
| 7 1 2 2 | 2 19 1 1 | 18 49 | (-) 25799 | 0.004389 |
|
||
| 7 1 2 2 | 11 20 1 1 | 27 50 | (-) 25864 | -0.003637 |
|
||
| 7 1 2 2 | 4 21 1 1 | 20 51 | (-) 25913 | 0.006664 |
|
||
| 6 1 3 2 | 1 17 1 1 | 33 47 | (+) 25702 | -0.004788 |
|
||
| 6 1 3 2 | 15 17 1 1 | 47 47 | (+) 25716 | 0.008313 |
|
||
| 6 1 3 2 | 16 17 1 1 | 48 47 | (+) 25717 | -0.007298 |
|
||
| 6 1 3 2 | 11 19 1 1 | 43 49 | (-) 25824 | 0.003707 |
|
||
| 4 1 5 2 | 1 17 1 1 | 49 47 | (+) 25718 | 0.003924 |
|
||
| 4 1 5 2 | 1 17 1 1 | 49 47 | (-) 25718 | -0.004930 |
|
||
| 4 1 5 2 | 3 17 1 1 | 51 47 | (+) 25720 | 0.005845 |
|
||
| 4 1 5 2 | 4 17 1 1 | 52 47 | (+) 25721 | 0.008449 |
|
||
| 4 1 5 2 | 8 17 1 1 | 56 47 | (+) 25725 | -0.005010 |
|
||
| 4 1 5 2 | 3 19 1 1 | 51 49 | (-) 25832 | 0.008906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.199196
|
||
|
||
|
||
Printed all double excitations greater than 0.003583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5084 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3718 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4860 % / 1.1422 %
|
||
|
||
||T1||/||T2|| : 7.7728
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.480215 |
|
||
| 5 3 | 2 1 | 42 | | 0.781103 |
|
||
| 5 3 | 3 1 | 43 | | -0.214594 |
|
||
| 7 1 | 2 2 | 18 | | 0.235130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | -0.031430 |
|
||
| 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | -0.036290 |
|
||
| 6 1 3 2 | 15 17 1 1 | 47 47 | (+) 25716 | 0.031540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.198365
|
||
|
||
|
||
Printed all double excitations greater than 0.025520
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25984
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2578320394 7.0159666855
|
||
2 0.2834336181 7.7126210790
|
||
3 0.7705160734 20.9668089122
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.076774846635729
|
||
@@ 8 2 -109.051173267965538
|
||
@@ 8 3 -108.564090812663110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0160 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7030 %
|
||
|
||
Double Excitation Contribution : 2.2970 %
|
||
|
||
||T1||/||T2|| : 6.5219
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.689346 |
|
||
| 7 2 | 1 1 | 17 | | -0.689341 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | -0.006545 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | 0.006545 |
|
||
| 5 4 1 1 | 20 8 1 2 | 20 16 | 1745 | 0.006118 |
|
||
| 5 4 1 1 | 22 8 1 2 | 22 16 | 1747 | 0.006520 |
|
||
| 5 4 1 1 | 7 8 2 2 | 35 16 | 1760 | -0.006118 |
|
||
| 5 4 1 1 | 9 8 2 2 | 37 16 | 1762 | -0.006520 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | 0.011197 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | 0.012360 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.010115 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | -0.011197 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | -0.012360 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.010115 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008287 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.024606 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.019160 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.016481 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.008238 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.008778 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.009653 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008290 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.020810 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.023328 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.016712 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.008238 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009131 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.008486 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.006494 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.010354 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008267 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.024606 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.019161 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.016481 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.008238 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.008779 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.008484 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.006494 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.009653 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008290 |
|
||
| 5 2 1 3 | 26 11 2 1 | 54 42 | 4769 | 0.006162 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.010354 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008267 |
|
||
| 6 2 2 3 | 13 11 1 1 | 69 42 | 4784 | -0.006162 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008288 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.020810 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.023328 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.016711 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.008238 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009131 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.009651 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007573 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.018004 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.008064 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.010754 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.018005 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.010754 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008036 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.008064 |
|
||
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.008310 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.008310 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.017775 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.017775 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.012660 |
|
||
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.012660 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.006182 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.009651 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007573 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.008063 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.008063 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.018004 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.010754 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.018005 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.010754 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008035 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.017776 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.008310 |
|
||
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.008310 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.017775 |
|
||
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.012660 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.012660 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.006182 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.008287 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.008238 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.006085 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.006885 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.010924 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.006862 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.008238 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.006529 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.008485 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.006679 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.006520 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007112 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.006494 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.010253 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.010223 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.008287 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.008238 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.010253 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.006863 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.010221 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.006886 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.008238 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.006529 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.008485 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.006678 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.006520 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007112 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.006494 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.006085 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.010922 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.197690
|
||
|
||
Printed all double excitations greater than 0.006062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7126 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2645 %
|
||
|
||
Double Excitation Contribution : 2.7355 %
|
||
|
||
||T1||/||T2|| : 5.9629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.689616 |
|
||
| 7 2 | 1 1 | 17 | | 0.689620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.038486 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.038486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.197246
|
||
|
||
Printed all double excitations greater than 0.033079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9668 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8898 %
|
||
|
||
Double Excitation Contribution : 5.1102 %
|
||
|
||
||T1||/||T2|| : 4.3091
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.678532 |
|
||
| 7 2 | 2 1 | 18 | | 0.678592 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.055163 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.064419 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.055157 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.064425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.194823
|
||
|
||
Printed all double excitations greater than 0.045212
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51912
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2188754536 5.9559040630
|
||
2 0.2558475381 6.9619656587
|
||
3 0.7659026604 20.8412715590
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.115731432390632
|
||
@@ 8 2 -109.078759347914300
|
||
@@ 8 3 -108.568704225646755
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3574 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1560 % / 0.4866 %
|
||
|
||
||T1||/||T2|| : 12.4347
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.692255 |
|
||
| 7 2 | 1 1 | 17 | | 0.692247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | -0.003261 |
|
||
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003261 |
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.005608 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.006034 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.005079 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.005608 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.006034 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.005080 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.010301 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.008839 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.007509 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | -0.003746 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005041 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004198 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.012375 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.010292 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.008684 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004639 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | -0.003839 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | (-) 3097 | -0.003347 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.010304 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.008839 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.007509 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | -0.003746 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005041 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004198 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | -0.003839 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | (-) 3976 | -0.003347 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.010248 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.012372 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.007392 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.010291 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007373 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.008683 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004639 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.004654 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003697 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008435 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005203 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003212 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.003478 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003832 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.003565 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.007428 |
|
||
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.003499 |
|
||
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.003270 |
|
||
| 5 4 2 2 | 1 3 1 1 | 33 33 | (+) 8899 | 0.004375 |
|
||
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.006999 |
|
||
| 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | 0.004391 |
|
||
| 5 4 2 2 | 5 3 1 1 | 37 33 | (+) 8903 | -0.003492 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | -0.004073 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003295 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.003989 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | 0.005851 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.004464 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004431 |
|
||
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003236 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.008198 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006114 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.004654 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003697 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.003565 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003212 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.003478 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008435 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005203 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003832 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.008198 |
|
||
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.003270 |
|
||
| 7 1 1 2 | 1 11 2 1 | 17 41 | (+) 16270 | 0.004375 |
|
||
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.006999 |
|
||
| 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | 0.004391 |
|
||
| 7 1 1 2 | 5 11 2 1 | 21 41 | (+) 16274 | -0.003492 |
|
||
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.003499 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | 0.004072 |
|
||
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003236 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.003990 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | 0.005852 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.004464 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003295 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004431 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006114 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.007427 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004631 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.004080 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.005196 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.003320 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.004078 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.003237 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.004166 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003348 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.003228 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.003889 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.003524 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003635 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004631 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.004081 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007373 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.004079 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.003887 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.003524 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.003320 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003636 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.003237 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.004166 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003347 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.003228 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.010248 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.007393 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.005197 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.199356
|
||
|
||
|
||
Printed all double excitations greater than 0.003206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1569 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1897 % / 0.6535 %
|
||
|
||
||T1||/||T2|| : 10.8445
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | -0.694321 |
|
||
| 7 2 | 1 1 | 17 | | 0.694333 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.019159 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.019159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.199155
|
||
|
||
|
||
Printed all double excitations greater than 0.018365
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5426 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3341 % / 1.1232 %
|
||
|
||
||T1||/||T2|| : 8.2229
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.687382 |
|
||
| 7 2 | 2 1 | 18 | | 0.687268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.028226 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.028233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.198537
|
||
|
||
|
||
Printed all double excitations greater than 0.024144
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 112
|
||
Number of t2 amplitudes : 29693
|
||
Total number of amplitudes in ccsd : 29805
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.3346068860252700
|
||
Iter. 1: Coupled cluster CCSD energy : -109.2186712370677100
|
||
Iter. 2: Coupled cluster CCSD energy : -109.2571630216875747
|
||
Iter. 3: Coupled cluster CCSD energy : -109.2615094968167568
|
||
Iter. 4: Coupled cluster CCSD energy : -109.2647219023512690
|
||
Iter. 5: Coupled cluster CCSD energy : -109.2654586224168440
|
||
Iter. 6: Coupled cluster CCSD energy : -109.2656041041334589
|
||
Iter. 7: Coupled cluster CCSD energy : -109.2656485930458672
|
||
Iter. 8: Coupled cluster CCSD energy : -109.2656590923302815
|
||
Iter. 9: Coupled cluster CCSD energy : -109.2656587362017575
|
||
Iter. 10: Coupled cluster CCSD energy : -109.2656591717688883
|
||
Iter. 11: Coupled cluster CCSD energy : -109.2656590173364606
|
||
Iter. 12: Coupled cluster CCSD energy : -109.2656591607913583
|
||
Iter. 13: Coupled cluster CCSD energy : -109.2656591020569010
|
||
Iter. 14: Coupled cluster CCSD energy : -109.2656591346048884
|
||
Iter. 15: Coupled cluster CCSD energy : -109.2656591344500043
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.265659134450
|
||
Final 2-norm of the CC vector function: 4.56321327D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.8138174922
|
||
|
||
Total RSTAR energy: -109.3346068860
|
||
|
||
Total CCSD energy: -109.2656591345
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 29805
|
||
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 0.4345847089 11.8256514851
|
||
2 0.5595808892 15.2269705733
|
||
3 0.5630584154 15.3215988730
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.831074425569781
|
||
@@ 1 2 -108.706078245223608
|
||
@@ 1 3 -108.702600719089602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0145 %
|
||
|
||
Double Excitation Contribution : 97.9855 %
|
||
|
||
||T1||/||T2|| : 0.1434
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.033258 |
|
||
| 2 2 | 1 1 | 55 | | -0.084311 |
|
||
| 3 3 | 1 1 | 70 | | -0.084311 |
|
||
| 5 5 | 1 1 | 85 | | 0.034154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.375793 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.375793 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.749982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9281
|
||
|
||
Printed all single excitations greater than 0.028387
|
||
|
||
Printed all double excitations greater than 0.197975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2532 %
|
||
|
||
Double Excitation Contribution : 7.7468 %
|
||
|
||
||T1||/||T2|| : 3.4509
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.940678 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.086555 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.086555 |
|
||
| 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | 0.055889 |
|
||
| 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | 0.055889 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.062660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
Printed all single excitations greater than 0.192097
|
||
|
||
Printed all double excitations greater than 0.055666
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3216 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 42.9777 %
|
||
|
||
Double Excitation Contribution : 57.0223 %
|
||
|
||
||T1||/||T2|| : 0.8682
|
||
|
||
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 | 55 | | 0.450000 |
|
||
| 3 3 | 1 1 | 70 | | -0.450000 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.454059 |
|
||
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.154860 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.454059 |
|
||
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.154860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9302
|
||
|
||
Printed all single excitations greater than 0.131115
|
||
|
||
Printed all double excitations greater than 0.151026
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59498
|
||
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 0.4335177963 11.7966193157
|
||
2 0.5338145851 14.5258337730
|
||
3 0.5979514005 16.2710852985
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.832141338197573
|
||
@@ 1 2 -108.731844549312882
|
||
@@ 1 3 -108.667707733927344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6724 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0836 % / 99.2440 %
|
||
|
||
||T1||/||T2|| : 0.0823
|
||
|
||
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 | 55 | | 0.053267 |
|
||
| 3 3 | 1 1 | 70 | | -0.053267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.960180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
|
||
Printed all single excitations greater than 0.016400
|
||
|
||
|
||
Printed all double excitations greater than 0.199326
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3549 % / 1.2895 %
|
||
|
||
||T1||/||T2|| : 7.7337
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.962443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 1 | 1 2 1 2 | 89 30 | (-) 18401 | 0.026939 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.043465 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.043465 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
|
||
Printed all single excitations greater than 0.198349
|
||
|
||
|
||
Printed all double excitations greater than 0.025647
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2711 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.0246 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1534 % / 16.8220 %
|
||
|
||
||T1||/||T2|| : 2.1362
|
||
|
||
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 | 55 | | -0.631010 |
|
||
| 3 3 | 1 1 | 70 | | 0.631010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | -0.383189 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
|
||
Printed all single excitations greater than 0.181135
|
||
|
||
|
||
Printed all double excitations greater than 0.084795
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
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 0.4364783173 11.8771791923
|
||
2 0.5535504647 15.0628743751
|
||
3 0.5805046337 15.7963346242
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.829180817114576
|
||
@@ 2 2 -108.712108669731748
|
||
@@ 2 3 -108.685154500717303
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 63.6774 %
|
||
|
||
Double Excitation Contribution : 36.3226 %
|
||
|
||
||T1||/||T2|| : 1.3241
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.779155 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.171794 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.444515 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.269770 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9523
|
||
|
||
Printed all single excitations greater than 0.159596
|
||
|
||
Printed all double excitations greater than 0.120536
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0076 %
|
||
|
||
Double Excitation Contribution : 4.9924 %
|
||
|
||
||T1||/||T2|| : 4.3624
|
||
|
||
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 | 31 | | 0.965202 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.061946 |
|
||
| 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.051263 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.046760 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.064777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.194944
|
||
|
||
Printed all double excitations greater than 0.044687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.9059 %
|
||
|
||
Double Excitation Contribution : 68.0941 %
|
||
|
||
||T1||/||T2|| : 0.6845
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | -0.153945 |
|
||
| 6 5 | 1 1 | 66 | | 0.530578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.397077 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.269631 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.594501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9429
|
||
|
||
Printed all single excitations greater than 0.112971
|
||
|
||
Printed all double excitations greater than 0.165038
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
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 0.3799208893 10.3381732872
|
||
2 0.4880267015 13.2798820787
|
||
3 0.5346962950 14.5498263179
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.885738245185394
|
||
@@ 2 2 -108.777632432970037
|
||
@@ 2 3 -108.730962839486111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4429 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1574 % / 3.3998 %
|
||
|
||
||T1||/||T2|| : 5.2070
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.962031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.108727 |
|
||
| 5 5 2 1 | 12 23 1 1 | 44 23 | (-) 15316 | 0.038897 |
|
||
| 2 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.041809 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.048394 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.074400 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
|
||
Printed all single excitations greater than 0.196411
|
||
|
||
|
||
Printed all double excitations greater than 0.037721
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.2301 %
|
||
|
||
Double Excitation Contribution (+/-): 12.4715 % / 79.2984 %
|
||
|
||
||T1||/||T2|| : 0.2995
|
||
|
||
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 | 31 | | -0.132088 |
|
||
| 2 1 | 1 2 | 16 | | 0.227904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.336665 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.584580 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.616303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9509
|
||
|
||
|
||
Printed all single excitations greater than 0.057376
|
||
|
||
|
||
Printed all double excitations greater than 0.191593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3933 % / 1.3512 %
|
||
|
||
||T1||/||T2|| : 7.5049
|
||
|
||
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 | 31 | | 0.969527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.038662 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.046386 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.047720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.198248
|
||
|
||
|
||
Printed all double excitations greater than 0.026416
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
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 0.4364783173 11.8771791923
|
||
2 0.5535504647 15.0628743751
|
||
3 0.5805046337 15.7963346242
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.829180817114604
|
||
@@ 3 2 -108.712108669731748
|
||
@@ 3 3 -108.685154500717317
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 63.6774 %
|
||
|
||
Double Excitation Contribution : 36.3226 %
|
||
|
||
||T1||/||T2|| : 1.3241
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.779155 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.444515 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.171794 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.269770 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9523
|
||
|
||
Printed all single excitations greater than 0.159596
|
||
|
||
Printed all double excitations greater than 0.120536
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0076 %
|
||
|
||
Double Excitation Contribution : 4.9924 %
|
||
|
||
||T1||/||T2|| : 4.3624
|
||
|
||
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 | 39 | | 0.965202 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.061946 |
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.046760 |
|
||
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.051263 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.064777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.194944
|
||
|
||
Printed all double excitations greater than 0.044687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.9059 %
|
||
|
||
Double Excitation Contribution : 68.0941 %
|
||
|
||
||T1||/||T2|| : 0.6845
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | -0.153945 |
|
||
| 7 5 | 1 1 | 66 | | 0.530578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.397077 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.594501 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.269631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9429
|
||
|
||
Printed all single excitations greater than 0.112971
|
||
|
||
Printed all double excitations greater than 0.165038
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
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 0.3799208893 10.3381732872
|
||
2 0.4880267015 13.2798820787
|
||
3 0.5346962950 14.5498263179
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.885738245185422
|
||
@@ 3 2 -108.777632432970051
|
||
@@ 3 3 -108.730962839486097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4429 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1574 % / 3.3998 %
|
||
|
||
||T1||/||T2|| : 5.2070
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.962031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.048394 |
|
||
| 5 5 3 1 | 17 1 1 1 | 57 1 | (-) 13503 | -0.041809 |
|
||
| 5 5 3 1 | 4 23 1 1 | 44 23 | (-) 15316 | 0.038897 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.108727 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.074400 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
|
||
Printed all single excitations greater than 0.196411
|
||
|
||
|
||
Printed all double excitations greater than 0.037721
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.2301 %
|
||
|
||
Double Excitation Contribution (+/-): 12.4715 % / 79.2984 %
|
||
|
||
||T1||/||T2|| : 0.2995
|
||
|
||
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 | 39 | | -0.132088 |
|
||
| 3 1 | 1 2 | 16 | | 0.227904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.584580 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.336665 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.616303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9509
|
||
|
||
|
||
Printed all single excitations greater than 0.057376
|
||
|
||
|
||
Printed all double excitations greater than 0.191593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3933 % / 1.3512 %
|
||
|
||
||T1||/||T2|| : 7.5049
|
||
|
||
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 | 39 | | 0.969527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.046386 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.038662 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | -0.047720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.198248
|
||
|
||
|
||
Printed all double excitations greater than 0.026416
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25992
|
||
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 0.4956422423 13.4871114847
|
||
2 0.5630575949 15.3215765463
|
||
3 0.5765389872 15.6884238935
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.770016892194334
|
||
@@ 4 2 -108.702601539583355
|
||
@@ 4 3 -108.689120147221544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0324 %
|
||
|
||
Double Excitation Contribution : 99.9676 %
|
||
|
||
||T1||/||T2|| : 0.0180
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 4 1 | 35 | | 0.012140 |
|
||
| 2 3 | 11 1 | 42 | | 0.003652 |
|
||
| 3 2 | 4 1 | 20 | | -0.012140 |
|
||
| 3 2 | 11 1 | 27 | | -0.003652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.484933 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.484942 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.484932 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.484940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
Printed all single excitations greater than 0.003599
|
||
|
||
Printed all double excitations greater than 0.199968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3216 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.3618 %
|
||
|
||
Double Excitation Contribution : 70.6382 %
|
||
|
||
||T1||/||T2|| : 0.6447
|
||
|
||
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 | 32 | | 0.371949 |
|
||
| 3 2 | 1 1 | 17 | | 0.371949 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.486945 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.263665 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.263666 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.486944 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9434
|
||
|
||
Printed all single excitations greater than 0.108373
|
||
|
||
Printed all double excitations greater than 0.168093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7291 %
|
||
|
||
Double Excitation Contribution : 99.2709 %
|
||
|
||
||T1||/||T2|| : 0.0857
|
||
|
||
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 | 32 | | 0.058035 |
|
||
| 3 2 | 1 1 | 17 | | 0.058035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.374876 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.571192 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.571192 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.374876 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
Printed all single excitations greater than 0.017077
|
||
|
||
Printed all double excitations greater than 0.199270
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51930
|
||
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 0.4335176969 11.7966166125
|
||
2 0.4918763594 13.3846365993
|
||
3 0.5839986268 15.8914110107
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.832141437538027
|
||
@@ 4 2 -108.773782775054769
|
||
@@ 4 3 -108.681660507696080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6723 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0836 % / 99.2441 %
|
||
|
||
||T1||/||T2|| : 0.0823
|
||
|
||
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 | 32 | | -0.053265 |
|
||
| 3 2 | 1 1 | 17 | | -0.053265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.487614 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.472565 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.472565 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.487614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
|
||
Printed all single excitations greater than 0.016399
|
||
|
||
|
||
Printed all double excitations greater than 0.199327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.6363 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2071 % / 96.1566 %
|
||
|
||
||T1||/||T2|| : 0.1943
|
||
|
||
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 | 32 | | 0.128896 |
|
||
| 3 2 | 1 1 | 17 | | -0.128896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.497169 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.449985 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.449985 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.497169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
|
||
Printed all single excitations greater than 0.038138
|
||
|
||
|
||
Printed all double excitations greater than 0.196330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 60.8608 %
|
||
|
||
Double Excitation Contribution (+/-): 1.9026 % / 37.2366 %
|
||
|
||
||T1||/||T2|| : 1.2470
|
||
|
||
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 | 32 | | -0.538516 |
|
||
| 3 2 | 1 1 | 17 | | 0.538517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | 0.223625 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.233590 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.294809 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.294809 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.233590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9555
|
||
|
||
|
||
Printed all single excitations greater than 0.156027
|
||
|
||
|
||
Printed all double excitations greater than 0.125123
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 29465
|
||
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 0.2413686742 6.5679757291
|
||
2 0.4117923078 11.2054387018
|
||
3 0.5659607048 15.4005741865
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.024290460279687
|
||
@@ 5 2 -108.853866826665353
|
||
@@ 5 3 -108.699698429634310
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7564 %
|
||
|
||
Double Excitation Contribution : 4.2436 %
|
||
|
||
||T1||/||T2|| : 4.7503
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.683122 |
|
||
| 7 3 | 1 1 | 73 | | -0.683122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | 0.046162 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | 0.045401 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | -0.046162 |
|
||
| 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | -0.045401 |
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.047237 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.052162 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.047237 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.052162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.195710
|
||
|
||
Printed all double excitations greater than 0.041200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0525 %
|
||
|
||
Double Excitation Contribution : 3.9475 %
|
||
|
||
||T1||/||T2|| : 4.9328
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | -0.320885 |
|
||
| 5 1 | 2 2 | 30 | | 0.379856 |
|
||
| 5 1 | 3 2 | 31 | | -0.220134 |
|
||
| 6 2 | 1 1 | 57 | | 0.567672 |
|
||
| 7 3 | 1 1 | 73 | | 0.567672 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.049671 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.049671 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.196013
|
||
|
||
Printed all double excitations greater than 0.039736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1662 %
|
||
|
||
Double Excitation Contribution : 5.8338 %
|
||
|
||
||T1||/||T2|| : 4.0176
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.897661 |
|
||
| 6 2 | 1 1 | 57 | | 0.200432 |
|
||
| 7 3 | 1 1 | 73 | | 0.200432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.058944 |
|
||
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | -0.059179 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.076357 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.076357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9512
|
||
|
||
Printed all single excitations greater than 0.194079
|
||
|
||
Printed all double excitations greater than 0.048307
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 58815
|
||
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 0.1212590895 3.2996276733
|
||
2 0.1752325835 4.7683211567
|
||
3 0.4828384643 13.1387029635
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.144400044952349
|
||
@@ 5 2 -109.090426550912426
|
||
@@ 5 3 -108.782820670146364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3996 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1716 % / 0.4289 %
|
||
|
||
||T1||/||T2|| : 12.8667
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.688325 |
|
||
| 7 3 | 1 1 | 73 | | 0.688325 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.004877 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005500 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004603 |
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003123 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.004877 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005500 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004603 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003123 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.007924 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003888 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.005383 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003354 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.003310 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003910 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003742 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003191 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003191 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003742 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.006966 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.005383 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.009779 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.006199 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003354 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.006730 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005063 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003623 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004132 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.007924 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003888 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003310 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003910 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003126 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003126 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005573 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004163 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005453 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003594 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003566 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005453 |
|
||
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003566 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010022 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004127 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003333 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005853 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010022 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005853 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004345 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003162 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003876 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003689 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.003671 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.010509 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003518 |
|
||
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.003150 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.006029 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003646 |
|
||
| 5 1 2 2 | 5 3 1 1 | 37 33 | (+) 15573 | -0.003131 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.006836 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.005957 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010296 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007012 |
|
||
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003150 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010296 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.007012 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006602 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003869 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003593 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003391 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003782 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005573 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004163 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010022 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003566 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003689 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003671 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005453 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003594 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003566 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005853 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010022 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004127 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003333 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.005853 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004345 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003162 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003876 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005453 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010296 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.007012 |
|
||
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.003150 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.006029 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003646 |
|
||
| 7 1 1 3 | 5 3 2 1 | 21 41 | (+) 22944 | -0.003131 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006602 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003150 |
|
||
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003869 |
|
||
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003593 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.006836 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.005957 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010296 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007012 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.010509 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003518 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003391 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003782 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.006966 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.009779 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.006199 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004132 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.006730 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005063 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
|
||
Printed all single excitations greater than 0.199399
|
||
|
||
|
||
Printed all double excitations greater than 0.003099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3151 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0963 % / 0.5886 %
|
||
|
||
||T1||/||T2|| : 12.0419
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | -0.691614 |
|
||
| 7 3 | 1 1 | 73 | | 0.691614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.004983 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.005506 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004620 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.004983 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005506 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004620 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.007344 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.003405 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.012993 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.014271 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.009748 |
|
||
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | -0.006061 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.003660 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009653 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006750 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003775 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004862 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003826 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003703 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.003880 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.003649 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003649 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.012993 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003421 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.014271 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.009748 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009653 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006750 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004862 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003826 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003703 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.003880 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | 0.006061 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.007344 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003405 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003660 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003775 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.005423 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | 0.004262 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.005094 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003593 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003418 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.010243 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.004191 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.003398 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005901 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.003692 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004035 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003840 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004028 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003603 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.010920 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003550 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.005920 |
|
||
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.004910 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.007137 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.006204 |
|
||
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003321 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.010196 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006951 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003453 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003761 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005423 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004262 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.003692 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004028 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003603 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005094 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003593 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003418 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010243 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004191 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003398 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.005901 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004035 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003840 |
|
||
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003453 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.005920 |
|
||
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.004910 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003321 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.007137 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.006204 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010196 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006951 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.010920 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003550 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003761 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.004843 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005304 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.006264 |
|
||
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.005694 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.004492 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.005848 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004177 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.004843 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005304 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.006264 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003421 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.005694 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.004492 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.005848 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.199314
|
||
|
||
|
||
Printed all double excitations greater than 0.003310
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1387 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4402 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2613 % / 1.2985 %
|
||
|
||
||T1||/||T2|| : 7.9442
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.805255 |
|
||
| 5 1 | 2 2 | 30 | | -0.481648 |
|
||
| 5 1 | 3 2 | 31 | | 0.306602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.034204 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.034204 |
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | (-) 14242 | -0.026347 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | (-) 20965 | -0.026347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198434
|
||
|
||
|
||
Printed all double excitations greater than 0.024978
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
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 0.2377960777 6.4707604333
|
||
2 0.5280410201 14.3687270760
|
||
3 0.6690354327 18.2053802085
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.027863056773086
|
||
@@ 6 2 -108.737618114372012
|
||
@@ 6 3 -108.596623701777318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4708 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3188 %
|
||
|
||
Double Excitation Contribution : 5.6812 %
|
||
|
||
||T1||/||T2|| : 4.0745
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.957198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.059689 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.131451 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.079422 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.049854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.194236
|
||
|
||
Printed all double excitations greater than 0.047671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4020 %
|
||
|
||
Double Excitation Contribution : 4.5980 %
|
||
|
||
||T1||/||T2|| : 4.5551
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.854002 |
|
||
| 5 2 | 2 1 | 34 | | -0.373991 |
|
||
| 5 2 | 3 1 | 35 | | 0.267751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.072877 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.044532 |
|
||
| 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.049215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.195348
|
||
|
||
Printed all double excitations greater than 0.042886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2137 %
|
||
|
||
Double Excitation Contribution : 6.7863 %
|
||
|
||
||T1||/||T2|| : 3.7062
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.429340 |
|
||
| 5 2 | 2 1 | 34 | | 0.821482 |
|
||
| 5 2 | 3 1 | 35 | | -0.225715 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.064860 |
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.118430 |
|
||
| 1 1 5 2 | 25 21 1 1 | 113 51 | 5863 | -0.060693 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.193094
|
||
|
||
Printed all double excitations greater than 0.052101
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
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 0.1942476569 5.2857476245
|
||
2 0.4874633355 13.2645521116
|
||
3 0.6548575956 17.8195816380
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.071411477523100
|
||
@@ 6 2 -108.778195798910176
|
||
@@ 6 3 -108.610801538802676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7119 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2207 % / 1.0674 %
|
||
|
||
||T1||/||T2|| : 8.7540
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.976600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.022761 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.030899 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.047034 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.023849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.198708
|
||
|
||
|
||
Printed all double excitations greater than 0.022699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9582 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1575 % / 0.8844 %
|
||
|
||
||T1||/||T2|| : 9.7461
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.798503 |
|
||
| 5 2 | 2 1 | 34 | | -0.469798 |
|
||
| 5 2 | 3 1 | 35 | | 0.332410 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.030041 |
|
||
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.025495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198955
|
||
|
||
|
||
Printed all double excitations greater than 0.020414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2545 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2420 % / 1.5035 %
|
||
|
||
||T1||/||T2|| : 7.5026
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.543669 |
|
||
| 5 2 | 2 1 | 34 | | 0.767585 |
|
||
| 5 2 | 3 1 | 35 | | -0.207425 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | -0.035686 |
|
||
| 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | -0.036853 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.036130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
|
||
Printed all single excitations greater than 0.198247
|
||
|
||
|
||
Printed all double excitations greater than 0.026424
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
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 0.2377960777 6.4707604333
|
||
2 0.5280410201 14.3687270760
|
||
3 0.6690354327 18.2053802085
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.027863056773100
|
||
@@ 7 2 -108.737618114372012
|
||
@@ 7 3 -108.596623701777304
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4708 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3188 %
|
||
|
||
Double Excitation Contribution : 5.6812 %
|
||
|
||
||T1||/||T2|| : 4.0745
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.957198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.059689 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.079422 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.131451 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.049854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.194236
|
||
|
||
Printed all double excitations greater than 0.047671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4020 %
|
||
|
||
Double Excitation Contribution : 4.5980 %
|
||
|
||
||T1||/||T2|| : 4.5551
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.854002 |
|
||
| 5 3 | 2 1 | 42 | | -0.373991 |
|
||
| 5 3 | 3 1 | 43 | | 0.267751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.072877 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.044532 |
|
||
| 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.049215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.195348
|
||
|
||
Printed all double excitations greater than 0.042886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2137 %
|
||
|
||
Double Excitation Contribution : 6.7863 %
|
||
|
||
||T1||/||T2|| : 3.7062
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.429340 |
|
||
| 5 3 | 2 1 | 42 | | 0.821482 |
|
||
| 5 3 | 3 1 | 43 | | -0.225715 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.118430 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.064860 |
|
||
| 1 1 5 3 | 2 2 1 1 | 90 40 | 4575 | -0.060693 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.193094
|
||
|
||
Printed all double excitations greater than 0.052101
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
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 0.1942476569 5.2857476245
|
||
2 0.4874633355 13.2645521116
|
||
3 0.6548575956 17.8195816380
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.071411477523128
|
||
@@ 7 2 -108.778195798910176
|
||
@@ 7 3 -108.610801538802676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7119 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2207 % / 1.0674 %
|
||
|
||
||T1||/||T2|| : 8.7540
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.976600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.022761 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.023849 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.047034 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.030899 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.198708
|
||
|
||
|
||
Printed all double excitations greater than 0.022699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9582 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1575 % / 0.8844 %
|
||
|
||
||T1||/||T2|| : 9.7461
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.798503 |
|
||
| 5 3 | 2 1 | 42 | | -0.469798 |
|
||
| 5 3 | 3 1 | 43 | | 0.332410 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.030041 |
|
||
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.025495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198955
|
||
|
||
|
||
Printed all double excitations greater than 0.020414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2545 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2420 % / 1.5035 %
|
||
|
||
||T1||/||T2|| : 7.5026
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.543669 |
|
||
| 5 3 | 2 1 | 42 | | 0.767585 |
|
||
| 5 3 | 3 1 | 43 | | -0.207425 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | -0.035686 |
|
||
| 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | -0.036853 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.036130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
|
||
Printed all single excitations greater than 0.198247
|
||
|
||
|
||
Printed all double excitations greater than 0.026424
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25984
|
||
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 0.2207217433 6.0061441618
|
||
2 0.2413688735 6.5679811527
|
||
3 0.7393736326 20.1193799916
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.044937391100348
|
||
@@ 8 2 -109.024290260966751
|
||
@@ 8 3 -108.526285501841130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0333 %
|
||
|
||
Double Excitation Contribution : 2.9667 %
|
||
|
||
||T1||/||T2|| : 5.7191
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.686308 |
|
||
| 7 2 | 1 1 | 17 | | -0.686308 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | 0.009018 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | 0.010529 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.008608 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | -0.009018 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | -0.010529 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.008608 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010733 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.028128 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.016988 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.015680 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.010973 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.008007 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.009985 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007894 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.021135 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.022937 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.016352 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.010973 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.008752 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011862 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008422 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.012206 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008039 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.028128 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.016988 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.015680 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.010973 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.008007 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011862 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008422 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.009985 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007894 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.012206 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008039 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010733 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.021135 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.022937 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.016352 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.010973 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.008752 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.010670 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008502 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.020210 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007016 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.010562 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.007016 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.011594 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.020210 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.011594 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.007413 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007946 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.010562 |
|
||
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.010063 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.010063 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.020926 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.020926 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014120 |
|
||
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.014120 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008016 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.010670 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008502 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.010562 |
|
||
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.007016 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.010562 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007016 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.020210 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.011594 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.020210 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.011594 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.007413 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007946 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.020926 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.010063 |
|
||
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.010063 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.020926 |
|
||
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.014120 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014120 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008016 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010733 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.010664 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.010973 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.007639 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.016265 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.014369 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.009993 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008612 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.014821 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008758 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007179 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.010973 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.006894 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.007039 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011862 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.007269 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007618 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008422 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.009272 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.020318 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.012600 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010733 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.009993 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.010973 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.006894 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.009272 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.020318 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.010664 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008758 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.012600 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008612 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.010973 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.007639 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.007039 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011862 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.007269 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007618 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008422 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.016265 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.014369 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.014821 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.197011
|
||
|
||
Printed all double excitations greater than 0.006890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7565 %
|
||
|
||
Double Excitation Contribution : 4.2435 %
|
||
|
||
||T1||/||T2|| : 4.7503
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.683121 |
|
||
| 7 2 | 1 1 | 17 | | 0.683121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.047237 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.052163 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.047237 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.052163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.195710
|
||
|
||
Printed all double excitations greater than 0.041200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8056 %
|
||
|
||
Double Excitation Contribution : 10.1944 %
|
||
|
||
||T1||/||T2|| : 2.9680
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.658027 |
|
||
| 7 2 | 2 1 | 18 | | 0.658073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.076222 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.086987 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.076217 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.086992 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.102068 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.079112 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.079108 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.102064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
Printed all single excitations greater than 0.189532
|
||
|
||
Printed all double excitations greater than 0.063857
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51912
|
||
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 0.1752319629 4.7683042693
|
||
2 0.2112749949 5.7490850609
|
||
3 0.7373905776 20.0654183197
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.090427171513952
|
||
@@ 8 2 -109.054384139521815
|
||
@@ 8 3 -108.528268556855835
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3151 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0963 % / 0.5886 %
|
||
|
||
||T1||/||T2|| : 12.0417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.691612 |
|
||
| 7 2 | 1 1 | 17 | | 0.691612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.004982 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.005506 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004620 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.004982 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.005506 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004620 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.007638 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.007163 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.005363 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005535 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003961 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.012703 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008865 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007793 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004035 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.007638 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.007163 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.005363 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005535 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003961 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.012703 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.003420 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008865 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.007793 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004035 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005423 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004263 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010244 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003418 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004031 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.003601 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003593 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005901 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003692 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004191 |
|
||
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.003398 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004034 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003841 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005093 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.010918 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003550 |
|
||
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.005920 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | -0.004910 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003453 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | 0.007135 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.006204 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004492 |
|
||
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003321 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010196 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006951 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003761 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005423 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004263 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003593 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005093 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003418 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003692 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004191 |
|
||
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.003398 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010244 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005901 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004034 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003841 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004031 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.003601 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010196 |
|
||
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.005920 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | 0.004910 |
|
||
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003321 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | 0.007135 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.006204 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003453 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004492 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006951 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.010918 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003550 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003761 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004843 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005305 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.006549 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.005825 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.004096 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.006783 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004080 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003412 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005695 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.003661 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005849 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.003650 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003775 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004177 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006690 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003752 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004843 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005305 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.004096 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005695 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006690 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004080 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003752 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.003661 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005849 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.003650 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003775 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004177 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.006549 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.003420 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.005825 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.006783 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.199314
|
||
|
||
|
||
Printed all double excitations greater than 0.003310
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9109 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1161 % / 0.9730 %
|
||
|
||
||T1||/||T2|| : 9.5300
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | -0.692609 |
|
||
| 7 2 | 1 1 | 17 | | 0.692609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.023518 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.026128 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.023518 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.026128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.198908
|
||
|
||
|
||
Printed all double excitations greater than 0.020872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0654 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3461 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2475 % / 2.4063 %
|
||
|
||
||T1||/||T2|| : 6.0564
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.681110 |
|
||
| 7 2 | 2 1 | 18 | | 0.681079 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.044174 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.044172 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | -0.033328 |
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.033159 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.033160 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | -0.033327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.197328
|
||
|
||
|
||
Printed all double excitations greater than 0.032582
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 112
|
||
Number of t2 amplitudes : 29693
|
||
Total number of amplitudes in ccsd : 29805
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.2656591344500043
|
||
Iter. 1: Coupled cluster CC3 energy : -109.3106444604203773
|
||
Iter. 2: Coupled cluster CC3 energy : -109.3013222042898320
|
||
Iter. 3: Coupled cluster CC3 energy : -109.3027735305444139
|
||
Iter. 4: Coupled cluster CC3 energy : -109.3030392798015669
|
||
Iter. 5: Coupled cluster CC3 energy : -109.3031598418389194
|
||
Iter. 6: Coupled cluster CC3 energy : -109.3032212058557349
|
||
Iter. 7: Coupled cluster CC3 energy : -109.3032458745382485
|
||
Iter. 8: Coupled cluster CC3 energy : -109.3032498556572705
|
||
Iter. 9: Coupled cluster CC3 energy : -109.3032509817739140
|
||
Iter. 10: Coupled cluster CC3 energy : -109.3032509145308637
|
||
Iter. 11: Coupled cluster CC3 energy : -109.3032512529259321
|
||
Iter. 12: Coupled cluster CC3 energy : -109.3032512774828859
|
||
Iter. 13: Coupled cluster CC3 energy : -109.3032513253972127
|
||
Iter. 14: Coupled cluster CC3 energy : -109.3032513289493721
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.303251328949
|
||
Final 2-norm of the CC vector function: 7.30656106D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.8138174922
|
||
|
||
Total RSTAR energy: -109.2656591345
|
||
|
||
Total CC3 energy: -109.3032513289
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 29805
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.563058
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3480152262 9.4699760307
|
||
2 0.4769998943 12.9798273919
|
||
3 0.4923288604 13.3969497780
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.955236102762882
|
||
@@ 1 2 -108.826251434648086
|
||
@@ 1 3 -108.810922468550601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1492 %
|
||
|
||
Double Excitation Contribution : 98.8508 %
|
||
|
||
||T1||/||T2|| : 0.1078
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.031801 |
|
||
| 2 2 | 1 1 | 55 | | -0.062696 |
|
||
| 2 2 | 2 1 | 56 | | -0.022031 |
|
||
| 3 3 | 1 1 | 70 | | -0.062696 |
|
||
| 3 3 | 2 1 | 71 | | -0.022031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.368664 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.368664 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.759243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9263
|
||
|
||
Printed all single excitations greater than 0.021440
|
||
|
||
Printed all double excitations greater than 0.198847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3930 %
|
||
|
||
Double Excitation Contribution : 99.6070 %
|
||
|
||
||T1||/||T2|| : 0.0628
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 2 | 30 | | -0.022716 |
|
||
| 2 2 | 1 1 | 55 | | -0.035657 |
|
||
| 2 2 | 2 1 | 56 | | -0.012552 |
|
||
| 3 3 | 1 1 | 70 | | 0.035657 |
|
||
| 3 3 | 2 1 | 71 | | 0.012552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | 0.264936 |
|
||
| 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | -0.264936 |
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.585879 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.585879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9112
|
||
|
||
Printed all single excitations greater than 0.012538
|
||
|
||
Printed all double excitations greater than 0.199607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3969 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.7490 %
|
||
|
||
Double Excitation Contribution : 89.2510 %
|
||
|
||
||T1||/||T2|| : 0.3470
|
||
|
||
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 | 55 | | 0.217575 |
|
||
| 3 3 | 1 1 | 70 | | -0.217575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.455917 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.455917 |
|
||
| 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | -0.252372 |
|
||
| 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | 0.252372 |
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.330800 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.330800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9255
|
||
|
||
Printed all single excitations greater than 0.065571
|
||
|
||
Printed all double excitations greater than 0.188945
|
||
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= 0.492329
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.350258 9.531000
|
||
2 0.479996 13.061359
|
||
3 0.494443 13.454482
|
||
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= 0.494443
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.350195 9.529291
|
||
2 0.479912 13.059069
|
||
3 0.494385 13.452911
|
||
|
||
Converged root to diff. 0.000058 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.808865936392138
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1627 %
|
||
|
||
Double Excitation Contribution : 98.8373 %
|
||
|
||
||T1||/||T2|| : 0.1085
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.031549 |
|
||
| 2 2 | 1 1 | 55 | | -0.063134 |
|
||
| 2 2 | 2 1 | 56 | | -0.022165 |
|
||
| 3 3 | 1 1 | 70 | | -0.063134 |
|
||
| 3 3 | 2 1 | 71 | | -0.022165 |
|
||
| 5 5 | 1 1 | 85 | | 0.021680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.368764 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.368764 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.758956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9265
|
||
|
||
Printed all single excitations greater than 0.021566
|
||
|
||
Printed all double excitations greater than 0.198834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0591 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3814 %
|
||
|
||
Double Excitation Contribution : 99.6186 %
|
||
|
||
||T1||/||T2|| : 0.0619
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 2 | 30 | | -0.021921 |
|
||
| 2 2 | 1 1 | 55 | | -0.035349 |
|
||
| 3 3 | 1 1 | 70 | | 0.035349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | 0.253163 |
|
||
| 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | -0.253163 |
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.592358 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.592358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9127
|
||
|
||
Printed all single excitations greater than 0.012351
|
||
|
||
Printed all double excitations greater than 0.199618
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4529 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.4346 %
|
||
|
||
Double Excitation Contribution : 88.5654 %
|
||
|
||
||T1||/||T2|| : 0.3593
|
||
|
||
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 | 55 | | 0.224754 |
|
||
| 3 3 | 1 1 | 70 | | -0.224754 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.462187 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.462187 |
|
||
| 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | -0.247719 |
|
||
| 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | 0.247719 |
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.319740 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.319740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9249
|
||
|
||
Printed all single excitations greater than 0.067630
|
||
|
||
Printed all double excitations greater than 0.188218
|
||
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= 0.479912
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.350640 9.541397
|
||
2 0.480503 13.075147
|
||
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= 0.480503
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.350623 9.540924
|
||
2 0.480480 13.074527
|
||
|
||
Converged root to diff. 0.000023 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.822771288418039
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1643 %
|
||
|
||
Double Excitation Contribution : 98.8357 %
|
||
|
||
||T1||/||T2|| : 0.1085
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.031525 |
|
||
| 2 2 | 1 1 | 55 | | -0.063180 |
|
||
| 2 2 | 2 1 | 56 | | -0.022196 |
|
||
| 3 3 | 1 1 | 70 | | -0.063180 |
|
||
| 3 3 | 2 1 | 71 | | -0.022196 |
|
||
| 5 5 | 1 1 | 85 | | 0.021698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.368778 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.368778 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.758914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9265
|
||
|
||
Printed all single excitations greater than 0.021580
|
||
|
||
Printed all double excitations greater than 0.198832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3821 %
|
||
|
||
Double Excitation Contribution : 99.6179 %
|
||
|
||
||T1||/||T2|| : 0.0619
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 2 | 30 | | -0.021785 |
|
||
| 2 2 | 1 1 | 55 | | -0.035451 |
|
||
| 3 3 | 1 1 | 70 | | 0.035451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | 0.251125 |
|
||
| 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | -0.251125 |
|
||
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.593271 |
|
||
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.593271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9127
|
||
|
||
Printed all single excitations greater than 0.012363
|
||
|
||
Printed all double excitations greater than 0.199618
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.350623
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.354444 9.644900
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.354444
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.354339 9.642065
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.354339
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.354342 9.642142
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.948909116740609
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1880 %
|
||
|
||
Double Excitation Contribution : 98.8120 %
|
||
|
||
||T1||/||T2|| : 0.1096
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.031130 |
|
||
| 2 2 | 1 1 | 55 | | -0.063935 |
|
||
| 2 2 | 2 1 | 56 | | -0.022423 |
|
||
| 3 3 | 1 1 | 70 | | -0.063935 |
|
||
| 3 3 | 2 1 | 71 | | -0.022423 |
|
||
| 5 5 | 1 1 | 85 | | 0.022179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.368979 |
|
||
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.368979 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.758421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9264
|
||
|
||
Printed all single excitations greater than 0.021799
|
||
|
||
Printed all double excitations greater than 0.198808
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59498
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.597951
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3493872452 9.5073105663
|
||
2 0.5178714108 14.0919979298
|
||
3 0.5193384444 14.1319179448
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.953864083781383
|
||
@@ 1 2 -108.785379918179828
|
||
@@ 1 3 -108.783912884576949
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5073 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4195 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0721 % / 99.5084 %
|
||
|
||
||T1||/||T2|| : 0.0649
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.041074 |
|
||
| 3 3 | 1 1 | 70 | | -0.041074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.961297 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
|
||
Printed all single excitations greater than 0.012954
|
||
|
||
|
||
Printed all double excitations greater than 0.199580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.8546 %
|
||
|
||
Double Excitation Contribution (+/-): 5.9983 % / 74.1471 %
|
||
|
||
||T1||/||T2|| : 0.4977
|
||
|
||
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 | 55 | | -0.297591 |
|
||
| 3 3 | 1 1 | 70 | | 0.297591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | -0.820168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9218
|
||
|
||
|
||
Printed all single excitations greater than 0.089117
|
||
|
||
|
||
Printed all double excitations greater than 0.179048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1319 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 38.6632 %
|
||
|
||
Double Excitation Contribution (+/-): 53.9859 % / 7.3509 %
|
||
|
||
||T1||/||T2|| : 0.7939
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.577788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.695408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9041
|
||
|
||
|
||
Printed all single excitations greater than 0.124359
|
||
|
||
|
||
Printed all double excitations greater than 0.156636
|
||
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
|
||
3 5.21894528D-01 1.81701044D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.35185915
|
||
2 0.52071277
|
||
3 0.52189453
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 1.817010D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 5.21922749D-01 1.64919738D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.35185915
|
||
2 0.52071277
|
||
3 0.52192275
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 1.649197D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 5.22040889D-01 3.11440603D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.35185915
|
||
2 0.52071277
|
||
3 0.52204089
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 3.114406D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 5.21990430D-01 2.01943386D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.35185915
|
||
2 0.52071277
|
||
3 0.52199043
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 2.019434D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 5.21952191D-01 1.37712983D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.35185915
|
||
2 0.52071277
|
||
3 0.52195219
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 1.377130D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 5.21958871D-01 1.80774401D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.35185915
|
||
2 0.52071277
|
||
3 0.52195887
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 1.807744D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 5.21960748D-01 1.65581440D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.35185915
|
||
2 0.52071277
|
||
3 0.52196075
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 1.655814D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 5.21959566D-01 1.50564732D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.35185915
|
||
2 0.52071277
|
||
3 0.52195957
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 1.505647D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 5.21960278D-01 1.48315574D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.35185915
|
||
2 0.52071277
|
||
3 0.52196028
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 1.483156D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
3 5.21960609D-01 1.50680401D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.35185915
|
||
2 0.52071277
|
||
3 0.52196061
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 1.506804D-04
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.519338
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.351859 9.574574
|
||
2 0.520713 14.169315
|
||
3 0.521961 14.203271
|
||
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= 0.521961
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.351779 9.572384
|
||
2 0.520622 14.166849
|
||
3 0.521897 14.201538
|
||
|
||
Converged root to diff. 0.000064 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.781354406652540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4230 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0721 % / 99.5049 %
|
||
|
||
||T1||/||T2|| : 0.0652
|
||
|
||
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 | 55 | | 0.041262 |
|
||
| 3 3 | 1 1 | 70 | | -0.041262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.961178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
|
||
Printed all single excitations greater than 0.013008
|
||
|
||
|
||
Printed all double excitations greater than 0.199577
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1668 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.2968 %
|
||
|
||
Double Excitation Contribution (+/-): 5.8702 % / 72.8330 %
|
||
|
||
||T1||/||T2|| : 0.5202
|
||
|
||
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 | 55 | | -0.309103 |
|
||
| 3 3 | 1 1 | 70 | | 0.309103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | -0.812747 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9228
|
||
|
||
|
||
Printed all single excitations greater than 0.092297
|
||
|
||
|
||
Printed all double excitations greater than 0.177430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2015 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.8543 %
|
||
|
||
Double Excitation Contribution (+/-): 10.9470 % / 2.1987 %
|
||
|
||
||T1||/||T2|| : 2.5704
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | -0.873519 |
|
||
| 2 2 | 1 1 | 55 | | -0.193877 |
|
||
| 3 3 | 1 1 | 70 | | -0.193877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.307942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.186391
|
||
|
||
|
||
Printed all double excitations greater than 0.072514
|
||
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= 0.520622
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.351820 9.573502
|
||
2 0.520656 14.167779
|
||
|
||
Converged root to diff. -0.000034 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.782595028340879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4231 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0721 % / 99.5049 %
|
||
|
||
||T1||/||T2|| : 0.0652
|
||
|
||
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 | 55 | | 0.041264 |
|
||
| 3 3 | 1 1 | 70 | | -0.041264 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.961177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
|
||
Printed all single excitations greater than 0.013009
|
||
|
||
|
||
Printed all double excitations greater than 0.199576
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.2967 %
|
||
|
||
Double Excitation Contribution (+/-): 5.8702 % / 72.8330 %
|
||
|
||
||T1||/||T2|| : 0.5202
|
||
|
||
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 | 55 | | -0.309103 |
|
||
| 3 3 | 1 1 | 70 | | 0.309103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | -0.812747 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9228
|
||
|
||
|
||
Printed all single excitations greater than 0.092297
|
||
|
||
|
||
Printed all double excitations greater than 0.177430
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.351820
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.356706 9.706470
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.356706
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.356572 9.702816
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.356572
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.356576 9.702917
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.946675685435778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4301 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0720 % / 99.4978 %
|
||
|
||
||T1||/||T2|| : 0.0657
|
||
|
||
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 | 55 | | 0.041647 |
|
||
| 3 3 | 1 1 | 70 | | -0.041647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.960952 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
|
||
Printed all single excitations greater than 0.013117
|
||
|
||
|
||
Printed all double excitations greater than 0.199569
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.580505
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3800734757 10.3423253766
|
||
2 0.4962192243 13.5028119661
|
||
3 0.5217953179 14.1987728737
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.923177853202318
|
||
@@ 2 2 -108.807032104603266
|
||
@@ 2 3 -108.781456011074482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.9623 %
|
||
|
||
Double Excitation Contribution : 71.0377 %
|
||
|
||
||T1||/||T2|| : 0.6385
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.521206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.215015 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.616978 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.461594 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9548
|
||
|
||
Printed all single excitations greater than 0.107633
|
||
|
||
Printed all double excitations greater than 0.168568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5028 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.7468 %
|
||
|
||
Double Excitation Contribution : 73.2532 %
|
||
|
||
||T1||/||T2|| : 0.6043
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.496555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.657641 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.442816 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9355
|
||
|
||
Printed all single excitations greater than 0.103435
|
||
|
||
Printed all double excitations greater than 0.171176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 58.3191 %
|
||
|
||
Double Excitation Contribution : 41.6809 %
|
||
|
||
||T1||/||T2|| : 1.1829
|
||
|
||
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 | 31 | | 0.531244 |
|
||
| 6 5 | 1 1 | 66 | | -0.527611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.236445 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.305238 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.414921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9391
|
||
|
||
Printed all single excitations greater than 0.152734
|
||
|
||
Printed all double excitations greater than 0.129122
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.521795
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.382032 10.395611
|
||
2 0.498264 13.558446
|
||
3 0.523410 14.242698
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.523410
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381975 10.394077
|
||
2 0.498218 13.557205
|
||
3 0.523372 14.241667
|
||
|
||
Converged root to diff. 0.000038 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.779879675898300
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.6845 %
|
||
|
||
Double Excitation Contribution : 70.3155 %
|
||
|
||
||T1||/||T2|| : 0.6497
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.527781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.214217 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.614122 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.458076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9547
|
||
|
||
Printed all single excitations greater than 0.108967
|
||
|
||
Printed all double excitations greater than 0.167709
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.8769 %
|
||
|
||
Double Excitation Contribution : 72.1231 %
|
||
|
||
||T1||/||T2|| : 0.6217
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.507220 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.647674 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.449484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9374
|
||
|
||
Printed all single excitations greater than 0.105597
|
||
|
||
Printed all double excitations greater than 0.169851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 59.8546 %
|
||
|
||
Double Excitation Contribution : 40.1454 %
|
||
|
||
||T1||/||T2|| : 1.2210
|
||
|
||
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 | 31 | | 0.563850 |
|
||
| 6 5 | 1 1 | 66 | | -0.508161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.224775 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.303964 |
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.407535 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9408
|
||
|
||
Printed all single excitations greater than 0.154732
|
||
|
||
Printed all double excitations greater than 0.126721
|
||
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= 0.498218
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.382786 10.416134
|
||
2 0.499056 13.580017
|
||
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= 0.499056
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.382757 10.415353
|
||
2 0.499034 13.579401
|
||
|
||
Converged root to diff. 0.000023 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.804217498250367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.9845 %
|
||
|
||
Double Excitation Contribution : 70.0155 %
|
||
|
||
||T1||/||T2|| : 0.6544
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.530493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.213911 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.612941 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.456587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9546
|
||
|
||
Printed all single excitations greater than 0.109516
|
||
|
||
Printed all double excitations greater than 0.167351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.3421 %
|
||
|
||
Double Excitation Contribution : 71.6579 %
|
||
|
||
||T1||/||T2|| : 0.6289
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.511658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.643404 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.452232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9382
|
||
|
||
Printed all single excitations greater than 0.106475
|
||
|
||
Printed all double excitations greater than 0.169302
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.382757
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.386238 10.510062
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.386238
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.386144 10.507505
|
||
|
||
Converged root to diff. 0.000094 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.917107623810566
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5075 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.3130 %
|
||
|
||
Double Excitation Contribution : 68.6870 %
|
||
|
||
||T1||/||T2|| : 0.6752
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.542330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.212514 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.607693 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.449923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9545
|
||
|
||
Printed all single excitations greater than 0.111916
|
||
|
||
Printed all double excitations greater than 0.165755
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.534696
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3634620019 9.8903041799
|
||
2 0.3837626275 10.4427123023
|
||
3 0.4396110045 11.9624239469
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.939789327033395
|
||
@@ 2 2 -108.919488701450945
|
||
@@ 2 3 -108.863640324428715
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.9920 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1910 % / 15.8169 %
|
||
|
||
||T1||/||T2|| : 2.2906
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.897679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.210016 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.292367 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
|
||
Printed all single excitations greater than 0.183294
|
||
|
||
|
||
Printed all double excitations greater than 0.080020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.5814 %
|
||
|
||
Double Excitation Contribution (+/-): 18.6356 % / 67.7830 %
|
||
|
||
||T1||/||T2|| : 0.3964
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.126019 |
|
||
| 6 5 | 1 1 | 66 | | 0.326984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.414599 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.204905 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.586064 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.484086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
|
||
Printed all single excitations greater than 0.073706
|
||
|
||
|
||
Printed all double excitations greater than 0.185923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9624 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 48.3376 %
|
||
|
||
Double Excitation Contribution (+/-): 23.8518 % / 27.8106 %
|
||
|
||
||T1||/||T2|| : 0.9673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.675257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.472004 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.322269 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.367206 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
|
||
Printed all single excitations greater than 0.139050
|
||
|
||
|
||
Printed all double excitations greater than 0.143753
|
||
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= 0.439611
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.365157 9.936426
|
||
2 0.387606 10.547288
|
||
3 0.443271 12.062030
|
||
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= 0.443271
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.365109 9.935121
|
||
2 0.387462 10.543388
|
||
3 0.443135 12.058310
|
||
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= 0.443135
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.365111 9.935163
|
||
2 0.387467 10.543526
|
||
3 0.443140 12.058444
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.860111661737633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.5262 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1783 % / 14.2955 %
|
||
|
||
||T1||/||T2|| : 2.4308
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.905952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.205904 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.272556 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
|
||
Printed all single excitations greater than 0.184961
|
||
|
||
|
||
Printed all double excitations greater than 0.076089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.9103 %
|
||
|
||
Double Excitation Contribution (+/-): 18.2285 % / 69.8612 %
|
||
|
||
||T1||/||T2|| : 0.3677
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.130940 |
|
||
| 6 5 | 1 1 | 66 | | 0.299031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.409868 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.189508 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.590379 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.504277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9557
|
||
|
||
|
||
Printed all single excitations greater than 0.069023
|
||
|
||
|
||
Printed all double excitations greater than 0.187712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0584 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 45.5774 %
|
||
|
||
Double Excitation Contribution (+/-): 24.9575 % / 29.4652 %
|
||
|
||
||T1||/||T2|| : 0.9151
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.655309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.482741 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.339090 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.375098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9582
|
||
|
||
|
||
Printed all single excitations greater than 0.135022
|
||
|
||
|
||
Printed all double excitations greater than 0.147543
|
||
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= 0.387467
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.365992 9.959149
|
||
2 0.389597 10.601465
|
||
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= 0.389597
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.365982 9.958876
|
||
2 0.389523 10.599464
|
||
|
||
Converged root to diff. 0.000074 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.913728174618925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.2838 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1740 % / 13.5422 %
|
||
|
||
||T1||/||T2|| : 2.5081
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.910003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.203307 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.262354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.185778
|
||
|
||
|
||
Printed all double excitations greater than 0.074071
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.1769 %
|
||
|
||
Double Excitation Contribution (+/-): 17.9880 % / 70.8351 %
|
||
|
||
||T1||/||T2|| : 0.3547
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.133414 |
|
||
| 6 5 | 1 1 | 66 | | 0.285676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.407055 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.592087 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.513840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9379
|
||
|
||
|
||
Printed all single excitations greater than 0.066864
|
||
|
||
|
||
Printed all double excitations greater than 0.188492
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.365982
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366317 9.967989
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.366317
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366316 9.967957
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.936935642027890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.5734 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1719 % / 13.2547 %
|
||
|
||
||T1||/||T2|| : 2.5393
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.911551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.202399 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.258284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.186090
|
||
|
||
|
||
Printed all double excitations greater than 0.073285
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.580505
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3800734757 10.3423253766
|
||
2 0.4962192243 13.5028119661
|
||
3 0.5217953179 14.1987728737
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.923177853202318
|
||
@@ 3 2 -108.807032104603266
|
||
@@ 3 3 -108.781456011074482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.9623 %
|
||
|
||
Double Excitation Contribution : 71.0377 %
|
||
|
||
||T1||/||T2|| : 0.6385
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.521206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.616978 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.215015 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.461594 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9548
|
||
|
||
Printed all single excitations greater than 0.107633
|
||
|
||
Printed all double excitations greater than 0.168568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5028 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.7468 %
|
||
|
||
Double Excitation Contribution : 73.2532 %
|
||
|
||
||T1||/||T2|| : 0.6043
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.496555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.442816 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.657641 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9355
|
||
|
||
Printed all single excitations greater than 0.103435
|
||
|
||
Printed all double excitations greater than 0.171176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 58.3191 %
|
||
|
||
Double Excitation Contribution : 41.6809 %
|
||
|
||
||T1||/||T2|| : 1.1829
|
||
|
||
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 | 39 | | 0.531244 |
|
||
| 7 5 | 1 1 | 66 | | -0.527611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.305238 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.236445 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.414921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9391
|
||
|
||
Printed all single excitations greater than 0.152734
|
||
|
||
Printed all double excitations greater than 0.129122
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.521795
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.382032 10.395611
|
||
2 0.498264 13.558446
|
||
3 0.523410 14.242698
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.523410
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381975 10.394077
|
||
2 0.498218 13.557205
|
||
3 0.523372 14.241667
|
||
|
||
Converged root to diff. 0.000038 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.779879675898300
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.6845 %
|
||
|
||
Double Excitation Contribution : 70.3155 %
|
||
|
||
||T1||/||T2|| : 0.6497
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.527781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.614122 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.214217 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.458076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9547
|
||
|
||
Printed all single excitations greater than 0.108967
|
||
|
||
Printed all double excitations greater than 0.167709
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.8769 %
|
||
|
||
Double Excitation Contribution : 72.1231 %
|
||
|
||
||T1||/||T2|| : 0.6217
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.507220 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.449484 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.647674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9374
|
||
|
||
Printed all single excitations greater than 0.105597
|
||
|
||
Printed all double excitations greater than 0.169851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 59.8546 %
|
||
|
||
Double Excitation Contribution : 40.1454 %
|
||
|
||
||T1||/||T2|| : 1.2210
|
||
|
||
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 | 39 | | 0.563850 |
|
||
| 7 5 | 1 1 | 66 | | -0.508161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.303964 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.224775 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.407535 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9408
|
||
|
||
Printed all single excitations greater than 0.154732
|
||
|
||
Printed all double excitations greater than 0.126721
|
||
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= 0.498218
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.382786 10.416134
|
||
2 0.499056 13.580017
|
||
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= 0.499056
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.382757 10.415353
|
||
2 0.499034 13.579401
|
||
|
||
Converged root to diff. 0.000023 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.804217498250367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.9845 %
|
||
|
||
Double Excitation Contribution : 70.0155 %
|
||
|
||
||T1||/||T2|| : 0.6544
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.530493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.612941 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.213911 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.456587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9546
|
||
|
||
Printed all single excitations greater than 0.109516
|
||
|
||
Printed all double excitations greater than 0.167351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.3421 %
|
||
|
||
Double Excitation Contribution : 71.6579 %
|
||
|
||
||T1||/||T2|| : 0.6289
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.511658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.452232 |
|
||
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.643404 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9382
|
||
|
||
Printed all single excitations greater than 0.106475
|
||
|
||
Printed all double excitations greater than 0.169302
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.382757
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.386238 10.510062
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.386238
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.386144 10.507505
|
||
|
||
Converged root to diff. 0.000094 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.917107623810580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5075 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.3130 %
|
||
|
||
Double Excitation Contribution : 68.6870 %
|
||
|
||
||T1||/||T2|| : 0.6752
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.542330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.607693 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.212514 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.449923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9545
|
||
|
||
Printed all single excitations greater than 0.111916
|
||
|
||
Printed all double excitations greater than 0.165755
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.534696
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3634620019 9.8903041799
|
||
2 0.3837626275 10.4427123023
|
||
3 0.4396110045 11.9624239469
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.939789327033395
|
||
@@ 3 2 -108.919488701450945
|
||
@@ 3 3 -108.863640324428729
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.9920 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1910 % / 15.8169 %
|
||
|
||
||T1||/||T2|| : 2.2906
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.897679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.210016 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.292367 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
|
||
Printed all single excitations greater than 0.183294
|
||
|
||
|
||
Printed all double excitations greater than 0.080020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.5814 %
|
||
|
||
Double Excitation Contribution (+/-): 18.6356 % / 67.7830 %
|
||
|
||
||T1||/||T2|| : 0.3964
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.126019 |
|
||
| 7 5 | 1 1 | 66 | | 0.326984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.586064 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.204905 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.414599 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.484086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
|
||
Printed all single excitations greater than 0.073706
|
||
|
||
|
||
Printed all double excitations greater than 0.185923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9624 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 48.3376 %
|
||
|
||
Double Excitation Contribution (+/-): 23.8518 % / 27.8106 %
|
||
|
||
||T1||/||T2|| : 0.9673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.675257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.322269 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.472004 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.367206 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
|
||
Printed all single excitations greater than 0.139050
|
||
|
||
|
||
Printed all double excitations greater than 0.143753
|
||
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= 0.439611
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.365157 9.936426
|
||
2 0.387606 10.547288
|
||
3 0.443271 12.062030
|
||
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= 0.443271
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.365109 9.935121
|
||
2 0.387462 10.543388
|
||
3 0.443135 12.058310
|
||
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= 0.443135
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.365111 9.935163
|
||
2 0.387467 10.543526
|
||
3 0.443140 12.058444
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.860111661737633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.5262 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1783 % / 14.2955 %
|
||
|
||
||T1||/||T2|| : 2.4308
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.905952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.205904 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.272556 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
|
||
Printed all single excitations greater than 0.184961
|
||
|
||
|
||
Printed all double excitations greater than 0.076089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.9103 %
|
||
|
||
Double Excitation Contribution (+/-): 18.2285 % / 69.8612 %
|
||
|
||
||T1||/||T2|| : 0.3677
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.130940 |
|
||
| 7 5 | 1 1 | 66 | | 0.299031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.590379 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.189508 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.409868 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.504277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9557
|
||
|
||
|
||
Printed all single excitations greater than 0.069023
|
||
|
||
|
||
Printed all double excitations greater than 0.187712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0584 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 45.5774 %
|
||
|
||
Double Excitation Contribution (+/-): 24.9575 % / 29.4652 %
|
||
|
||
||T1||/||T2|| : 0.9151
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.655309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.339090 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.482741 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.375098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9582
|
||
|
||
|
||
Printed all single excitations greater than 0.135022
|
||
|
||
|
||
Printed all double excitations greater than 0.147543
|
||
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= 0.387467
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.365992 9.959149
|
||
2 0.389597 10.601465
|
||
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= 0.389597
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.365982 9.958876
|
||
2 0.389523 10.599464
|
||
|
||
Converged root to diff. 0.000074 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.913728174618925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.2838 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1740 % / 13.5422 %
|
||
|
||
||T1||/||T2|| : 2.5081
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.910003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.203307 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.262354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.185778
|
||
|
||
|
||
Printed all double excitations greater than 0.074071
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.1769 %
|
||
|
||
Double Excitation Contribution (+/-): 17.9880 % / 70.8351 %
|
||
|
||
||T1||/||T2|| : 0.3547
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.133414 |
|
||
| 7 5 | 1 1 | 66 | | 0.285676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.592087 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.407055 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.513840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9379
|
||
|
||
|
||
Printed all single excitations greater than 0.066864
|
||
|
||
|
||
Printed all double excitations greater than 0.188492
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.365982
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366317 9.967989
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.366317
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366316 9.967957
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.936935642027890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.5734 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1719 % / 13.2547 %
|
||
|
||
||T1||/||T2|| : 2.5393
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.911551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.202399 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.258284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.186090
|
||
|
||
|
||
Printed all double excitations greater than 0.073285
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25992
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.576539
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4160886418 11.3223478985
|
||
2 0.4764047273 12.9636320740
|
||
3 0.4919122402 13.3856129660
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.887162687111555
|
||
@@ 4 2 -108.826846601648739
|
||
@@ 4 3 -108.811339088735565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0289 %
|
||
|
||
Double Excitation Contribution : 99.9711 %
|
||
|
||
||T1||/||T2|| : 0.0170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 4 1 | 35 | | 0.011413 |
|
||
| 2 3 | 11 1 | 42 | | 0.003620 |
|
||
| 3 2 | 4 1 | 20 | | -0.011413 |
|
||
| 3 2 | 11 1 | 27 | | -0.003620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.484896 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.484896 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.484896 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.484896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.003400
|
||
|
||
Printed all double excitations greater than 0.199971
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2084 %
|
||
|
||
Double Excitation Contribution : 99.7916 %
|
||
|
||
||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 | 32 | | 0.025929 |
|
||
| 2 3 | 2 1 | 33 | | 0.009169 |
|
||
| 3 2 | 1 1 | 17 | | 0.025929 |
|
||
| 3 2 | 2 1 | 18 | | 0.009169 |
|
||
| 4 1 | 1 2 | 9 | | 0.016614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.388352 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.293925 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.555320 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.555320 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.293925 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
Printed all single excitations greater than 0.009131
|
||
|
||
Printed all double excitations greater than 0.199791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.9980 %
|
||
|
||
Double Excitation Contribution : 94.0020 %
|
||
|
||
||T1||/||T2|| : 0.2526
|
||
|
||
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 | 32 | | 0.162476 |
|
||
| 3 2 | 1 1 | 17 | | 0.162476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.380776 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.592081 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.592081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9481
|
||
|
||
Printed all single excitations greater than 0.048982
|
||
|
||
Printed all double excitations greater than 0.193909
|
||
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= 0.491912
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.418535 11.388903
|
||
2 0.480014 13.061845
|
||
3 0.494456 13.454828
|
||
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= 0.494456
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.418463 11.386950
|
||
2 0.479911 13.059037
|
||
3 0.494382 13.452826
|
||
|
||
Converged root to diff. 0.000074 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.808869064089720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0290 %
|
||
|
||
Double Excitation Contribution : 99.9710 %
|
||
|
||
||T1||/||T2|| : 0.0170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 4 1 | 35 | | 0.011429 |
|
||
| 2 3 | 11 1 | 42 | | 0.003622 |
|
||
| 3 2 | 4 1 | 20 | | -0.011429 |
|
||
| 3 2 | 11 1 | 27 | | -0.003622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.484835 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.484835 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.484835 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.484835 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.003404
|
||
|
||
Printed all double excitations greater than 0.199971
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2017 %
|
||
|
||
Double Excitation Contribution : 99.7983 %
|
||
|
||
||T1||/||T2|| : 0.0450
|
||
|
||
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 | 32 | | 0.025712 |
|
||
| 3 2 | 1 1 | 17 | | 0.025712 |
|
||
| 4 1 | 1 2 | 9 | | 0.015923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.367770 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.303297 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.557221 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.557221 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.303297 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.008981
|
||
|
||
Printed all double excitations greater than 0.199798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.4982 %
|
||
|
||
Double Excitation Contribution : 93.5018 %
|
||
|
||
||T1||/||T2|| : 0.2636
|
||
|
||
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 | 32 | | 0.169433 |
|
||
| 3 2 | 1 1 | 17 | | 0.169433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.373321 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.589378 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.589378 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9442
|
||
|
||
Printed all single excitations greater than 0.050983
|
||
|
||
Printed all double excitations greater than 0.193393
|
||
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= 0.479911
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.418871 11.398047
|
||
2 0.480502 13.075123
|
||
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= 0.480502
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.418854 11.397597
|
||
2 0.480478 13.074482
|
||
|
||
Converged root to diff. 0.000024 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.822772959390093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0290 %
|
||
|
||
Double Excitation Contribution : 99.9710 %
|
||
|
||
||T1||/||T2|| : 0.0170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 4 1 | 35 | | 0.011430 |
|
||
| 2 3 | 11 1 | 42 | | 0.003623 |
|
||
| 3 2 | 4 1 | 20 | | -0.011430 |
|
||
| 3 2 | 11 1 | 27 | | -0.003623 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.484829 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.484829 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.484829 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.484829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.003405
|
||
|
||
Printed all double excitations greater than 0.199971
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2012 %
|
||
|
||
Double Excitation Contribution : 99.7988 %
|
||
|
||
||T1||/||T2|| : 0.0449
|
||
|
||
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 | 32 | | 0.025717 |
|
||
| 3 2 | 1 1 | 17 | | 0.025717 |
|
||
| 4 1 | 1 2 | 9 | | 0.015821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.364809 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.304270 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.557643 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.557643 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.304270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.008972
|
||
|
||
Printed all double excitations greater than 0.199799
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.418854
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.420540 11.443463
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.420540
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.420494 11.442228
|
||
|
||
Converged root to diff. 0.000045 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.882757167504892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0291 %
|
||
|
||
Double Excitation Contribution : 99.9709 %
|
||
|
||
||T1||/||T2|| : 0.0170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 4 1 | 35 | | 0.011445 |
|
||
| 2 3 | 11 1 | 42 | | 0.003625 |
|
||
| 3 2 | 4 1 | 20 | | -0.011445 |
|
||
| 3 2 | 11 1 | 27 | | -0.003625 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.484791 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.484791 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.484791 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.484791 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
Printed all single excitations greater than 0.003409
|
||
|
||
Printed all double excitations greater than 0.199971
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51930
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.583999
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3498359609 9.5195207435
|
||
2 0.4014210238 10.9232217072
|
||
3 0.4817373503 13.1087401263
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.953415368011562
|
||
@@ 4 2 -108.901830305198530
|
||
@@ 4 3 -108.821513978684379
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4200 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0721 % / 99.5079 %
|
||
|
||
||T1||/||T2|| : 0.0649
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.041100 |
|
||
| 3 2 | 1 1 | 17 | | -0.041100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.484013 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.477268 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.477268 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.484013 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
|
||
Printed all single excitations greater than 0.012962
|
||
|
||
|
||
Printed all double excitations greater than 0.199580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4514 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2085 % / 98.3401 %
|
||
|
||
||T1||/||T2|| : 0.1214
|
||
|
||
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 | 32 | | 0.080078 |
|
||
| 3 2 | 1 1 | 17 | | -0.080078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.470561 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.478338 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.478338 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.470561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9557
|
||
|
||
|
||
Printed all single excitations greater than 0.024095
|
||
|
||
|
||
Printed all double excitations greater than 0.198543
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1087 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6422 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1515 % / 96.2064 %
|
||
|
||
||T1||/||T2|| : 0.1647
|
||
|
||
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 | 32 | | -0.105650 |
|
||
| 2 3 | 2 1 | 33 | | -0.034826 |
|
||
| 3 2 | 1 1 | 17 | | 0.105650 |
|
||
| 3 2 | 2 1 | 18 | | 0.034826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | 0.863820 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.230454 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.230454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9366
|
||
|
||
|
||
Printed all single excitations greater than 0.032509
|
||
|
||
|
||
Printed all double excitations greater than 0.197340
|
||
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= 0.481737
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.352994 9.605451
|
||
2 0.405141 11.024436
|
||
3 0.486545 13.239573
|
||
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= 0.486545
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.352851 9.601563
|
||
2 0.404973 11.019873
|
||
3 0.486329 13.233682
|
||
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= 0.486329
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.352857 9.601740
|
||
2 0.404980 11.020078
|
||
3 0.486338 13.233939
|
||
|
||
Converged root to diff. -0.000009 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.816912991152620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4241 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0720 % / 99.5039 %
|
||
|
||
||T1||/||T2|| : 0.0653
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.041321 |
|
||
| 3 2 | 1 1 | 17 | | -0.041321 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.484029 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.477100 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.477100 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.484029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
|
||
Printed all single excitations greater than 0.013025
|
||
|
||
|
||
Printed all double excitations greater than 0.199575
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4931 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2055 % / 98.3014 %
|
||
|
||
||T1||/||T2|| : 0.1231
|
||
|
||
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 | 32 | | 0.081233 |
|
||
| 3 2 | 1 1 | 17 | | -0.081233 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.472508 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.477216 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.477216 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.472508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9567
|
||
|
||
|
||
Printed all single excitations greater than 0.024439
|
||
|
||
|
||
Printed all double excitations greater than 0.198501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0111 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1997 % / 95.7892 %
|
||
|
||
||T1||/||T2|| : 0.1762
|
||
|
||
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 | 32 | | -0.113298 |
|
||
| 2 3 | 2 1 | 33 | | -0.036156 |
|
||
| 3 2 | 1 1 | 17 | | 0.113298 |
|
||
| 3 2 | 2 1 | 18 | | 0.036156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | 0.859108 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.230070 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.230070 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9339
|
||
|
||
|
||
Printed all single excitations greater than 0.034705
|
||
|
||
|
||
Printed all double excitations greater than 0.196966
|
||
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= 0.404980
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.355225 9.666156
|
||
2 0.407734 11.095003
|
||
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= 0.407734
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.355146 9.664028
|
||
2 0.407645 11.092585
|
||
|
||
Converged root to diff. 0.000089 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.895606328856246
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4274 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0720 % / 99.5005 %
|
||
|
||
||T1||/||T2|| : 0.0655
|
||
|
||
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 | 32 | | -0.041501 |
|
||
| 3 2 | 1 1 | 17 | | -0.041501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.484060 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.476958 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.476958 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.484060 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
|
||
Printed all single excitations greater than 0.013075
|
||
|
||
|
||
Printed all double excitations greater than 0.199572
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0926 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5273 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2036 % / 98.2692 %
|
||
|
||
||T1||/||T2|| : 0.1245
|
||
|
||
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 | 32 | | 0.082171 |
|
||
| 3 2 | 1 1 | 17 | | -0.082171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.473943 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.476303 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.476303 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.473943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9573
|
||
|
||
|
||
Printed all single excitations greater than 0.024717
|
||
|
||
|
||
Printed all double excitations greater than 0.198467
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.355146
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.356614 9.703971
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.356614
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.356574 9.702872
|
||
|
||
Converged root to diff. 0.000040 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.946677317830861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4293 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0721 % / 99.4986 %
|
||
|
||
||T1||/||T2|| : 0.0657
|
||
|
||
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 | 32 | | -0.041603 |
|
||
| 3 2 | 1 1 | 17 | | -0.041603 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.484080 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.476877 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.476877 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.484080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
|
||
Printed all single excitations greater than 0.013105
|
||
|
||
|
||
Printed all double excitations greater than 0.199570
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 29465
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.565961
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2246464780 6.1129416246
|
||
2 0.3483155540 9.4781483655
|
||
3 0.5438897653 14.7999933717
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.078604850937921
|
||
@@ 5 2 -108.954935774976192
|
||
@@ 5 3 -108.759361563639203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1129 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7636 %
|
||
|
||
Double Excitation Contribution : 4.2364 %
|
||
|
||
||T1||/||T2|| : 4.7545
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.685392 |
|
||
| 7 3 | 1 1 | 73 | | -0.685392 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.057707 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.060072 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.057707 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.060072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.195718
|
||
|
||
Printed all double excitations greater than 0.041165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4781 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2512 %
|
||
|
||
Double Excitation Contribution : 3.7488 %
|
||
|
||
||T1||/||T2|| : 5.0670
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 2 2 | 30 | | 0.294396 |
|
||
| 6 2 | 1 1 | 57 | | 0.628133 |
|
||
| 7 3 | 1 1 | 73 | | 0.628133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.057915 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.057915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9394
|
||
|
||
Printed all single excitations greater than 0.196215
|
||
|
||
Printed all double excitations greater than 0.038724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4912 %
|
||
|
||
Double Excitation Contribution : 7.5088 %
|
||
|
||
||T1||/||T2|| : 3.5097
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.912461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.068665 |
|
||
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | -0.067231 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.087792 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.087792 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.057645 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.057645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9295
|
||
|
||
Printed all single excitations greater than 0.192345
|
||
|
||
Printed all double excitations greater than 0.054804
|
||
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= 0.543890
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.225134 6.126217
|
||
2 0.349694 9.515669
|
||
3 0.544174 14.807727
|
||
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= 0.544174
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.225128 6.126057
|
||
2 0.349679 9.515238
|
||
3 0.544171 14.807641
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.759080506274572
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7630 %
|
||
|
||
Double Excitation Contribution : 4.2370 %
|
||
|
||
||T1||/||T2|| : 4.7541
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.685368 |
|
||
| 7 3 | 1 1 | 73 | | -0.685368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.057587 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.060002 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.057587 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.060002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.195717
|
||
|
||
Printed all double excitations greater than 0.041168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5152 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2432 %
|
||
|
||
Double Excitation Contribution : 3.7568 %
|
||
|
||
||T1||/||T2|| : 5.0614
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | -0.196766 |
|
||
| 5 1 | 2 2 | 30 | | 0.295819 |
|
||
| 6 2 | 1 1 | 57 | | 0.627360 |
|
||
| 7 3 | 1 1 | 73 | | 0.627360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.057870 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.057870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.196207
|
||
|
||
Printed all double excitations greater than 0.038765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5091 %
|
||
|
||
Double Excitation Contribution : 7.4909 %
|
||
|
||
||T1||/||T2|| : 3.5142
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.912351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.068568 |
|
||
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | -0.067173 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.087656 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.087656 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.057564 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.057564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9293
|
||
|
||
Printed all single excitations greater than 0.192363
|
||
|
||
Printed all double excitations greater than 0.054739
|
||
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= 0.349679
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.228915 6.229098
|
||
2 0.359854 9.792115
|
||
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= 0.359854
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.228738 6.224268
|
||
2 0.359395 9.779648
|
||
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= 0.359395
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.228745 6.224478
|
||
2 0.359414 9.780160
|
||
|
||
Converged root to diff. -0.000019 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.943837049800990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2245 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7594 %
|
||
|
||
Double Excitation Contribution : 4.2406 %
|
||
|
||
||T1||/||T2|| : 4.7520
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.685183 |
|
||
| 7 3 | 1 1 | 73 | | -0.685183 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.056638 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.059498 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.056638 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.059498 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.195713
|
||
|
||
Printed all double excitations greater than 0.041186
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1861 %
|
||
|
||
Double Excitation Contribution : 3.8139 %
|
||
|
||
||T1||/||T2|| : 5.0219
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | -0.210624 |
|
||
| 5 1 | 2 2 | 30 | | 0.306021 |
|
||
| 6 2 | 1 1 | 57 | | 0.621560 |
|
||
| 7 3 | 1 1 | 73 | | 0.621560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.057483 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.057483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
Printed all single excitations greater than 0.196149
|
||
|
||
Printed all double excitations greater than 0.039058
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.228745
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.230892 6.282898
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.230892
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.230861 6.282039
|
||
|
||
Converged root to diff. 0.000032 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.072390622053618
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2820 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7593 %
|
||
|
||
Double Excitation Contribution : 4.2407 %
|
||
|
||
||T1||/||T2|| : 4.7519
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.685088 |
|
||
| 7 3 | 1 1 | 73 | | -0.685088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.056079 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.059171 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.056079 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.059171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.195713
|
||
|
||
Printed all double excitations greater than 0.041186
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 58815
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.482838
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1228924154 3.3440727321
|
||
2 0.1692060366 4.6043304723
|
||
3 0.4750864501 12.9277599264
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.180358913543458
|
||
@@ 5 2 -109.134045292359460
|
||
@@ 5 3 -108.828164878857322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3248 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1693 % / 0.5059 %
|
||
|
||
||T1||/||T2|| : 12.1283
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.690292 |
|
||
| 7 3 | 1 1 | 73 | | 0.690292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.004903 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005652 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004578 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.004903 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005652 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004578 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010657 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004919 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008249 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004508 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.004423 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004135 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.004229 |
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | -0.003291 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.004045 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.004045 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004229 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.003291 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.004090 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008249 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.008604 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004768 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004508 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.007132 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005431 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003807 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.003310 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003416 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.003676 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010657 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004919 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004423 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004135 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005902 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004288 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006014 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003798 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003590 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.006014 |
|
||
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003590 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010905 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004389 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003443 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006064 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010905 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006064 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003291 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004948 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003634 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003946 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004228 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.004376 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.012232 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004001 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.006186 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003583 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | -0.004254 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.008228 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.006869 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011121 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007254 |
|
||
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003354 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011121 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.007254 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006929 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003965 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003796 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003516 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003975 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005902 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004288 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010905 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003590 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004228 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004376 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.006014 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003798 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003590 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006064 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010905 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004389 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003443 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006064 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004948 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003634 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003291 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003946 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.006014 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011121 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.007254 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.006186 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003583 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006929 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003354 |
|
||
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003965 |
|
||
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003796 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004254 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.008228 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.006869 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011121 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007254 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.012232 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004001 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003516 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003975 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.004090 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.008604 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004768 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.003676 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.007132 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005431 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003807 |
|
||
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.003310 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.199324
|
||
|
||
|
||
Printed all double excitations greater than 0.003287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6043 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2840 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1124 % / 0.6036 %
|
||
|
||
||T1||/||T2|| : 11.7752
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | -0.693611 |
|
||
| 7 3 | 1 1 | 73 | | 0.693611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.004774 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.005463 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004426 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.004774 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005463 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004426 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.009948 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.004462 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008564 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012066 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007180 |
|
||
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | -0.005215 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004770 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009884 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006943 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003980 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004965 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.004018 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.004109 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004284 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004059 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004059 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005369 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008564 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.004378 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012066 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004179 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.007180 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009884 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006943 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004965 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.004018 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.004109 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004284 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | 0.005215 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009948 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004462 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004770 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003980 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.005621 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | 0.004336 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.005556 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003738 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003412 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.010988 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.004393 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.003479 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006085 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.003714 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003449 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004276 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003730 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003841 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004497 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004156 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.012339 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003931 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.005911 |
|
||
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.005120 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004844 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.008461 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.007014 |
|
||
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003405 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.010964 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.007168 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003511 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003955 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005621 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004336 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.003714 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004497 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004156 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005556 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003738 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003412 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010988 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004393 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003479 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006085 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004276 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003730 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003449 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003841 |
|
||
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003511 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.005911 |
|
||
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.005120 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003405 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004844 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.008461 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.007014 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010964 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007168 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.012339 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003931 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003955 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.005259 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005740 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.007147 |
|
||
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.005770 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.004889 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.006348 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004342 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.005259 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005740 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.005369 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.007147 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004378 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004179 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.005770 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.004889 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.006348 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004342 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.199283
|
||
|
||
|
||
Printed all double excitations greater than 0.003385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8620 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3201 % / 1.8179 %
|
||
|
||
||T1||/||T2|| : 6.7655
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.817515 |
|
||
| 5 1 | 2 2 | 30 | | -0.461174 |
|
||
| 5 1 | 3 2 | 31 | | 0.296860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.039147 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.039147 |
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | (-) 14242 | -0.040401 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | (-) 20965 | -0.040401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.197850
|
||
|
||
|
||
Printed all double excitations greater than 0.029244
|
||
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= 0.475086
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.122944 3.345473
|
||
2 0.169322 4.607491
|
||
3 0.475133 12.929015
|
||
|
||
Converged root to diff. -0.000046 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.828118770815479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3248 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1693 % / 0.5059 %
|
||
|
||
||T1||/||T2|| : 12.1283
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.690292 |
|
||
| 7 3 | 1 1 | 73 | | 0.690292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.004903 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005652 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004578 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.004903 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005652 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004578 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010656 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004919 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008249 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004508 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.004422 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004136 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.004229 |
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | -0.003291 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.004044 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.004044 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004229 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.003291 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.004090 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008249 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.008604 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004768 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004508 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.007132 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005431 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003807 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.003310 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003416 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.003676 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010656 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004919 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004422 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004136 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005902 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004288 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006014 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003798 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003590 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.006014 |
|
||
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003590 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010905 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004389 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003443 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006064 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010905 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006064 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003291 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004948 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003634 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003946 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004228 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.004376 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.012232 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004001 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.006186 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003583 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | -0.004254 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.008228 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.006869 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011121 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007254 |
|
||
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003354 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011121 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.007254 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006929 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003965 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003796 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003516 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003975 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005902 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004288 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010905 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003590 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004228 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004376 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.006014 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003798 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003590 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006064 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010905 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004389 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003443 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006064 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004948 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003634 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003291 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003946 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.006014 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011121 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.007254 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.006186 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003583 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006929 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003354 |
|
||
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003965 |
|
||
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003796 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004254 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.008228 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.006869 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011121 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007254 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.012232 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004001 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003516 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003975 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.004090 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.008604 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004768 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.003676 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.007132 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005431 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003807 |
|
||
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.003310 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.199324
|
||
|
||
|
||
Printed all double excitations greater than 0.003287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6075 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2841 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1124 % / 0.6035 %
|
||
|
||
||T1||/||T2|| : 11.7768
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | -0.693606 |
|
||
| 7 3 | 1 1 | 73 | | 0.693606 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.004774 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.005464 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004427 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.004774 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005464 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004427 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.009939 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.004460 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008568 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012079 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007188 |
|
||
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | -0.005219 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004766 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009879 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006943 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003977 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004964 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.004017 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.004108 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004283 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004059 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004059 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005369 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008568 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.004374 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012079 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004177 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.007188 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009879 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006943 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004964 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.004017 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.004108 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004283 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | 0.005219 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009939 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004460 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004766 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003977 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.005621 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | 0.004336 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.005555 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003737 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003412 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.010984 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.004392 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.003479 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006085 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.003715 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003448 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004275 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003728 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003841 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004498 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004154 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.012333 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003929 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.005911 |
|
||
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.005118 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004835 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.008454 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.007012 |
|
||
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003404 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.010960 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.007168 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003510 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003954 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005621 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004336 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.003715 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004498 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004154 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005555 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003737 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003412 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010984 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004392 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003479 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006085 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004275 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003728 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003448 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003841 |
|
||
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003510 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.005911 |
|
||
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.005118 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003404 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004835 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.008454 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.007012 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010960 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007168 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.012333 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003929 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003954 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.005258 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005738 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.007140 |
|
||
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.005768 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.004887 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.006346 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004341 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.005258 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005738 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.005369 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.007140 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004374 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004177 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.005768 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.004887 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.006346 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004341 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.199283
|
||
|
||
|
||
Printed all double excitations greater than 0.003384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8631 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3199 % / 1.8169 %
|
||
|
||
||T1||/||T2|| : 6.7674
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.817521 |
|
||
| 5 1 | 2 2 | 30 | | -0.461173 |
|
||
| 5 1 | 3 2 | 31 | | 0.296869 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.039132 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.039132 |
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | (-) 14242 | -0.040386 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | (-) 20965 | -0.040386 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.197852
|
||
|
||
|
||
Printed all double excitations greater than 0.029236
|
||
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= 0.169322
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.124896 3.398599
|
||
2 0.173090 4.710025
|
||
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= 0.173090
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.124878 3.398101
|
||
2 0.173053 4.709007
|
||
|
||
Converged root to diff. 0.000037 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.130198482766275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3981 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3313 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1685 % / 0.5002 %
|
||
|
||
||T1||/||T2|| : 12.1878
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.690049 |
|
||
| 7 3 | 1 1 | 73 | | 0.690049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.004924 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005659 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004594 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.004924 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005659 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004594 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010508 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004848 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008084 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004429 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.004277 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004110 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.004170 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003900 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003900 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004170 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.004214 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008084 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.008678 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004855 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004429 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.007027 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005373 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003779 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003384 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.003719 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010508 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004848 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004277 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004110 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005888 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004285 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005973 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003788 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003593 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005973 |
|
||
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003593 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010845 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004372 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003437 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006054 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010845 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006054 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003277 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004905 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003587 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003943 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004180 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.004306 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.012067 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003960 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.006184 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003594 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | -0.004064 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.008100 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.006795 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011066 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007244 |
|
||
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003342 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011066 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.007244 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006897 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003960 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003788 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003520 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003966 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005888 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004285 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010845 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003593 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004180 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004306 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005973 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003788 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003593 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006054 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010845 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004372 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003437 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006054 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004905 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003587 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003277 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003943 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005973 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011066 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.007244 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.006184 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003594 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006897 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003342 |
|
||
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003960 |
|
||
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003788 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004064 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.008100 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.006795 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011066 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007244 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.012067 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003960 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003520 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003966 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.004214 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.008678 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004855 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.003719 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.007027 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005373 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003779 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.199330
|
||
|
||
|
||
Printed all double excitations greater than 0.003271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2858 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1106 % / 0.6035 %
|
||
|
||
||T1||/||T2|| : 11.7909
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | -0.693371 |
|
||
| 7 3 | 1 1 | 73 | | 0.693371 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.004809 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.005489 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004457 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.004809 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005489 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004457 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.009793 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.004382 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.009004 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012429 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007496 |
|
||
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | -0.005359 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004609 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009826 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006919 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003945 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004955 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.004004 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.004074 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004254 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004003 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004003 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005155 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009004 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.004289 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012429 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004064 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.007496 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009826 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006919 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004955 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.004004 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.004074 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004254 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | 0.005359 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009793 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004382 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004609 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003945 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.005614 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | 0.004337 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.005510 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003735 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003415 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.010924 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.004383 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.003477 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006077 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.003723 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003438 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004252 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003683 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003842 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004465 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004106 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.012219 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003903 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.005927 |
|
||
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.005116 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004579 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.008348 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.006959 |
|
||
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003396 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.010897 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.007156 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003504 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003944 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005614 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004337 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.003723 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004465 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004106 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005510 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003735 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003415 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010924 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004383 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003477 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006077 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004252 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003683 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003438 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003842 |
|
||
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003504 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.005927 |
|
||
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.005116 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003396 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004579 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.008348 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.006959 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010897 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007156 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.012219 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003903 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003944 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.005234 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005712 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.007054 |
|
||
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.005761 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.004861 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.006315 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004334 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.005234 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005712 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.005155 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.007054 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004289 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004064 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.005761 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.004861 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.006315 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004334 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.199285
|
||
|
||
|
||
Printed all double excitations greater than 0.003380
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.124878
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125145 3.405373
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.125145
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125144 3.405339
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.178107407034489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3323 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1683 % / 0.4994 %
|
||
|
||
||T1||/||T2|| : 12.1970
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.690028 |
|
||
| 7 3 | 1 1 | 73 | | 0.690028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.004921 |
|
||
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005660 |
|
||
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004594 |
|
||
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.004921 |
|
||
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005660 |
|
||
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004594 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010486 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004837 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008060 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004417 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.004265 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004106 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.004163 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003883 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003883 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004163 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.004221 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008060 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.008686 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004862 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004417 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.007009 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005363 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003774 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003377 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.003724 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010486 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004837 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004265 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004106 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005885 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004285 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005969 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003787 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003594 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005969 |
|
||
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003594 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010836 |
|
||
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004370 |
|
||
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003437 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006053 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010836 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006053 |
|
||
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003275 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004898 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003583 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003942 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004174 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.004298 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.012049 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003955 |
|
||
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.006184 |
|
||
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003594 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | -0.004046 |
|
||
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.008087 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.006787 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011059 |
|
||
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007242 |
|
||
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003339 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011059 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.007242 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006890 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003958 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003786 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003519 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003964 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005885 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004285 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010836 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003594 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004174 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004298 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005969 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003787 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003594 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006053 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010836 |
|
||
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004370 |
|
||
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003437 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006053 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004898 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003583 |
|
||
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003275 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003942 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005969 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011059 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.007242 |
|
||
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.006184 |
|
||
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003594 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006890 |
|
||
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003339 |
|
||
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003958 |
|
||
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003786 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004046 |
|
||
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.008087 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.006787 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011059 |
|
||
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007242 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.012049 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003955 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003519 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003964 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.004221 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.008686 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004862 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.003724 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.007009 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005363 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003774 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.199331
|
||
|
||
|
||
Printed all double excitations greater than 0.003269
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.669035
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2287415860 6.2243751803
|
||
2 0.5060279153 13.7697200231
|
||
3 0.6273049523 17.0698360744
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.074509742989932
|
||
@@ 6 2 -108.797223413691412
|
||
@@ 6 3 -108.675946376629113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9617 %
|
||
|
||
Double Excitation Contribution : 7.0383 %
|
||
|
||
||T1||/||T2|| : 3.6343
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.951883 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.069045 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.149454 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.091389 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.060215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.192833
|
||
|
||
Printed all double excitations greater than 0.053060
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7697 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6287 %
|
||
|
||
Double Excitation Contribution : 6.3713 %
|
||
|
||
||T1||/||T2|| : 3.8335
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.864435 |
|
||
| 5 2 | 2 1 | 34 | | -0.337171 |
|
||
| 5 2 | 3 1 | 35 | | 0.246173 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.112811 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.053173 |
|
||
| 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.061487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
Printed all single excitations greater than 0.193524
|
||
|
||
Printed all double excitations greater than 0.050483
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.5369 %
|
||
|
||
Double Excitation Contribution : 65.4631 %
|
||
|
||
||T1||/||T2|| : 0.7263
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.202179 |
|
||
| 6 1 | 1 1 | 1 | | -0.506902 |
|
||
| 6 1 | 1 2 | 17 | | 0.119572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.588277 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.211730 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.432588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9435
|
||
|
||
Printed all single excitations greater than 0.117536
|
||
|
||
Printed all double excitations greater than 0.161818
|
||
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= 0.627305
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.229226 6.237555
|
||
2 0.506867 13.792560
|
||
3 0.629058 17.117543
|
||
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= 0.629058
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.229207 6.237042
|
||
2 0.506835 13.791682
|
||
3 0.628986 17.115589
|
||
|
||
Converged root to diff. 0.000072 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.674264991873983
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9831 %
|
||
|
||
Double Excitation Contribution : 7.0169 %
|
||
|
||
||T1||/||T2|| : 3.6402
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.951970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.068895 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.149236 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.091236 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.060095 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.192855
|
||
|
||
Printed all double excitations greater than 0.052979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7917 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6673 %
|
||
|
||
Double Excitation Contribution : 6.3327 %
|
||
|
||
||T1||/||T2|| : 3.8459
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.864346 |
|
||
| 5 2 | 2 1 | 34 | | -0.337700 |
|
||
| 5 2 | 3 1 | 35 | | 0.246580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.111880 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.053047 |
|
||
| 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.061396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.193564
|
||
|
||
Printed all double excitations greater than 0.050330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.9016 %
|
||
|
||
Double Excitation Contribution : 65.0984 %
|
||
|
||
||T1||/||T2|| : 0.7322
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.203009 |
|
||
| 6 1 | 1 1 | 1 | | -0.509165 |
|
||
| 6 1 | 1 2 | 17 | | 0.119685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.586413 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.210384 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.431651 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9430
|
||
|
||
Printed all single excitations greater than 0.118155
|
||
|
||
Printed all double excitations greater than 0.161367
|
||
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= 0.506835
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.230511 6.272525
|
||
2 0.509066 13.852393
|
||
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= 0.509066
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.230490 6.271952
|
||
2 0.509030 13.851415
|
||
|
||
Converged root to diff. 0.000036 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.794221178178006
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2720 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0442 %
|
||
|
||
Double Excitation Contribution : 6.9558 %
|
||
|
||
||T1||/||T2|| : 3.6574
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.952225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.068475 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.148580 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.090779 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.059751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.192919
|
||
|
||
Printed all double excitations greater than 0.052748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7698 %
|
||
|
||
Double Excitation Contribution : 6.2302 %
|
||
|
||
||T1||/||T2|| : 3.8796
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.864096 |
|
||
| 5 2 | 2 1 | 34 | | -0.339169 |
|
||
| 5 2 | 3 1 | 35 | | 0.247624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.109411 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.052706 |
|
||
| 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.061091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.193670
|
||
|
||
Printed all double excitations greater than 0.049921
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.230490
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.232968 6.339373
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.232968
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.232950 6.338880
|
||
|
||
Converged root to diff. 0.000018 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.070301752910439
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1674 %
|
||
|
||
Double Excitation Contribution : 6.8326 %
|
||
|
||
||T1||/||T2|| : 3.6926
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.952749 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.067670 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.147220 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.089794 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.059066 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.193046
|
||
|
||
Printed all double excitations greater than 0.052279
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.654858
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1865874862 5.0773037747
|
||
2 0.4712065448 12.8221823340
|
||
3 0.5958727616 16.2145226565
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.116663842789279
|
||
@@ 6 2 -108.832044784105975
|
||
@@ 6 3 -108.707378567335297
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4528 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2756 % / 1.2716 %
|
||
|
||
||T1||/||T2|| : 7.9770
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.977176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025292 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.030283 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.054550 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.026710 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.024998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.198447
|
||
|
||
|
||
Printed all double excitations greater than 0.024877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5773 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1975 % / 1.2251 %
|
||
|
||
||T1||/||T2|| : 8.3241
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.825477 |
|
||
| 5 2 | 2 1 | 34 | | -0.435405 |
|
||
| 5 2 | 3 1 | 35 | | 0.312286 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.046107 |
|
||
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.034806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.198572
|
||
|
||
|
||
Printed all double excitations greater than 0.023855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.5789 %
|
||
|
||
Double Excitation Contribution (+/-): 14.3995 % / 70.0216 %
|
||
|
||
||T1||/||T2|| : 0.4296
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.165308 |
|
||
| 6 1 | 1 1 | 1 | | -0.327664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.524967 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.358966 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.582639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9373
|
||
|
||
|
||
Printed all single excitations greater than 0.078940
|
||
|
||
|
||
Printed all double excitations greater than 0.183762
|
||
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= 0.595873
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.187265 5.095738
|
||
2 0.472222 12.849812
|
||
3 0.598620 16.289281
|
||
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= 0.598620
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.187240 5.095047
|
||
2 0.472182 12.848721
|
||
3 0.598497 16.285936
|
||
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= 0.598497
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.187241 5.095078
|
||
2 0.472184 12.848770
|
||
3 0.598502 16.286074
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.704749093268049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4581 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2743 % / 1.2676 %
|
||
|
||
||T1||/||T2|| : 7.9910
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.977159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025236 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.030371 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.054444 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.026652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198452
|
||
|
||
|
||
Printed all double excitations greater than 0.024835
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5900 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1965 % / 1.2135 %
|
||
|
||
||T1||/||T2|| : 8.3618
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.824820 |
|
||
| 5 2 | 2 1 | 34 | | -0.436255 |
|
||
| 5 2 | 3 1 | 35 | | 0.312877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.045540 |
|
||
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.034566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.198585
|
||
|
||
|
||
Printed all double excitations greater than 0.023749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.1899 %
|
||
|
||
Double Excitation Contribution (+/-): 14.1367 % / 69.6734 %
|
||
|
||
||T1||/||T2|| : 0.4395
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.167087 |
|
||
| 6 1 | 1 1 | 1 | | -0.335501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.521172 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.355519 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.583098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9373
|
||
|
||
|
||
Printed all single excitations greater than 0.080473
|
||
|
||
|
||
Printed all double excitations greater than 0.183096
|
||
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= 0.472184
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.188542 5.130481
|
||
2 0.474131 12.901758
|
||
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= 0.474131
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.188526 5.130065
|
||
2 0.474107 12.901094
|
||
|
||
Converged root to diff. 0.000024 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.829144817515271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1301 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4690 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2719 % / 1.2592 %
|
||
|
||
||T1||/||T2|| : 8.0197
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.977119 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025144 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.030520 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.054192 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.026554 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198463
|
||
|
||
|
||
Printed all double excitations greater than 0.024747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9011 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6139 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1945 % / 1.1916 %
|
||
|
||
||T1||/||T2|| : 8.4347
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.823538 |
|
||
| 5 2 | 2 1 | 34 | | -0.437952 |
|
||
| 5 2 | 3 1 | 35 | | 0.313957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.044477 |
|
||
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.034061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.198609
|
||
|
||
|
||
Printed all double excitations greater than 0.023547
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.188526
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190945 5.195891
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.190945
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190931 5.195509
|
||
|
||
Converged root to diff. 0.000014 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.112319889740704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4923 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2666 % / 1.2411 %
|
||
|
||
||T1||/||T2|| : 8.0825
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.977079 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.024960 |
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.030752 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.053644 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.026268 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198487
|
||
|
||
|
||
Printed all double excitations greater than 0.024558
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.669035
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2287415860 6.2243751803
|
||
2 0.5060279153 13.7697200231
|
||
3 0.6273049523 17.0698360744
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.074509742989946
|
||
@@ 7 2 -108.797223413691412
|
||
@@ 7 3 -108.675946376629128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9617 %
|
||
|
||
Double Excitation Contribution : 7.0383 %
|
||
|
||
||T1||/||T2|| : 3.6343
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.951883 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.069045 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.091389 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.149454 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.060215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.192833
|
||
|
||
Printed all double excitations greater than 0.053060
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7697 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6287 %
|
||
|
||
Double Excitation Contribution : 6.3713 %
|
||
|
||
||T1||/||T2|| : 3.8335
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.864435 |
|
||
| 5 3 | 2 1 | 42 | | -0.337171 |
|
||
| 5 3 | 3 1 | 43 | | 0.246173 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.112811 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.053173 |
|
||
| 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.061487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
Printed all single excitations greater than 0.193524
|
||
|
||
Printed all double excitations greater than 0.050483
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.5369 %
|
||
|
||
Double Excitation Contribution : 65.4631 %
|
||
|
||
||T1||/||T2|| : 0.7263
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.202179 |
|
||
| 7 1 | 1 1 | 1 | | -0.506902 |
|
||
| 7 1 | 1 2 | 17 | | 0.119572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.211730 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.588277 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.432588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9435
|
||
|
||
Printed all single excitations greater than 0.117536
|
||
|
||
Printed all double excitations greater than 0.161818
|
||
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= 0.627305
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.229226 6.237555
|
||
2 0.506867 13.792560
|
||
3 0.629058 17.117543
|
||
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= 0.629058
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.229207 6.237042
|
||
2 0.506835 13.791682
|
||
3 0.628986 17.115589
|
||
|
||
Converged root to diff. 0.000072 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.674264991873997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9831 %
|
||
|
||
Double Excitation Contribution : 7.0169 %
|
||
|
||
||T1||/||T2|| : 3.6402
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.951970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.068895 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.091236 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.149236 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.060095 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.192855
|
||
|
||
Printed all double excitations greater than 0.052979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7917 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6673 %
|
||
|
||
Double Excitation Contribution : 6.3327 %
|
||
|
||
||T1||/||T2|| : 3.8459
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.864346 |
|
||
| 5 3 | 2 1 | 42 | | -0.337700 |
|
||
| 5 3 | 3 1 | 43 | | 0.246580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.111880 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.053047 |
|
||
| 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.061396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.193564
|
||
|
||
Printed all double excitations greater than 0.050330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.9016 %
|
||
|
||
Double Excitation Contribution : 65.0984 %
|
||
|
||
||T1||/||T2|| : 0.7322
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.203009 |
|
||
| 7 1 | 1 1 | 1 | | -0.509165 |
|
||
| 7 1 | 1 2 | 17 | | 0.119685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.210384 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.586413 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.431651 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9430
|
||
|
||
Printed all single excitations greater than 0.118155
|
||
|
||
Printed all double excitations greater than 0.161367
|
||
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= 0.506835
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.230511 6.272525
|
||
2 0.509066 13.852393
|
||
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= 0.509066
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.230490 6.271952
|
||
2 0.509030 13.851415
|
||
|
||
Converged root to diff. 0.000036 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.794221178178006
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2720 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0442 %
|
||
|
||
Double Excitation Contribution : 6.9558 %
|
||
|
||
||T1||/||T2|| : 3.6574
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.952225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.068475 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.090779 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.148580 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.059751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.192919
|
||
|
||
Printed all double excitations greater than 0.052748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7698 %
|
||
|
||
Double Excitation Contribution : 6.2302 %
|
||
|
||
||T1||/||T2|| : 3.8796
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.864096 |
|
||
| 5 3 | 2 1 | 42 | | -0.339169 |
|
||
| 5 3 | 3 1 | 43 | | 0.247624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.109411 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.052706 |
|
||
| 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.061091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.193670
|
||
|
||
Printed all double excitations greater than 0.049921
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.230490
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.232968 6.339373
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.232968
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.232950 6.338880
|
||
|
||
Converged root to diff. 0.000018 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.070301752910453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1674 %
|
||
|
||
Double Excitation Contribution : 6.8326 %
|
||
|
||
||T1||/||T2|| : 3.6926
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.952749 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.067670 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.089794 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.147220 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.059066 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.193046
|
||
|
||
Printed all double excitations greater than 0.052279
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.654858
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1865874862 5.0773037747
|
||
2 0.4712065448 12.8221823340
|
||
3 0.5958727616 16.2145226565
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.116663842789293
|
||
@@ 7 2 -108.832044784105975
|
||
@@ 7 3 -108.707378567335297
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4528 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2756 % / 1.2716 %
|
||
|
||
||T1||/||T2|| : 7.9770
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.977176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025292 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.026710 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.054550 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.030283 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.024998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.198447
|
||
|
||
|
||
Printed all double excitations greater than 0.024877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5773 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1975 % / 1.2251 %
|
||
|
||
||T1||/||T2|| : 8.3241
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.825477 |
|
||
| 5 3 | 2 1 | 42 | | -0.435405 |
|
||
| 5 3 | 3 1 | 43 | | 0.312286 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.046107 |
|
||
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.034806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.198572
|
||
|
||
|
||
Printed all double excitations greater than 0.023855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.5789 %
|
||
|
||
Double Excitation Contribution (+/-): 14.3995 % / 70.0216 %
|
||
|
||
||T1||/||T2|| : 0.4296
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.165308 |
|
||
| 7 1 | 1 1 | 1 | | -0.327664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.358966 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.524967 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.582639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9373
|
||
|
||
|
||
Printed all single excitations greater than 0.078940
|
||
|
||
|
||
Printed all double excitations greater than 0.183762
|
||
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= 0.595873
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.187265 5.095738
|
||
2 0.472222 12.849812
|
||
3 0.598620 16.289281
|
||
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= 0.598620
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.187240 5.095047
|
||
2 0.472182 12.848721
|
||
3 0.598497 16.285936
|
||
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= 0.598497
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.187241 5.095078
|
||
2 0.472184 12.848770
|
||
3 0.598502 16.286074
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.704749093268049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4581 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2743 % / 1.2676 %
|
||
|
||
||T1||/||T2|| : 7.9910
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.977159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025236 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.026652 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.054444 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.030371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198452
|
||
|
||
|
||
Printed all double excitations greater than 0.024835
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5900 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1965 % / 1.2135 %
|
||
|
||
||T1||/||T2|| : 8.3618
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.824820 |
|
||
| 5 3 | 2 1 | 42 | | -0.436255 |
|
||
| 5 3 | 3 1 | 43 | | 0.312877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.045540 |
|
||
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.034566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.198585
|
||
|
||
|
||
Printed all double excitations greater than 0.023749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.1899 %
|
||
|
||
Double Excitation Contribution (+/-): 14.1367 % / 69.6734 %
|
||
|
||
||T1||/||T2|| : 0.4395
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.167087 |
|
||
| 7 1 | 1 1 | 1 | | -0.335501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.355519 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.521172 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.583098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9373
|
||
|
||
|
||
Printed all single excitations greater than 0.080473
|
||
|
||
|
||
Printed all double excitations greater than 0.183096
|
||
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= 0.472184
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.188542 5.130481
|
||
2 0.474131 12.901758
|
||
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= 0.474131
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.188526 5.130065
|
||
2 0.474107 12.901094
|
||
|
||
Converged root to diff. 0.000024 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.829144817515271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1301 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4690 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2719 % / 1.2592 %
|
||
|
||
||T1||/||T2|| : 8.0197
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.977119 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025144 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.026554 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.054192 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.030520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198463
|
||
|
||
|
||
Printed all double excitations greater than 0.024747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9011 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6139 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1945 % / 1.1916 %
|
||
|
||
||T1||/||T2|| : 8.4347
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.823538 |
|
||
| 5 3 | 2 1 | 42 | | -0.437952 |
|
||
| 5 3 | 3 1 | 43 | | 0.313957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.044477 |
|
||
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.034061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.198609
|
||
|
||
|
||
Printed all double excitations greater than 0.023547
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.188526
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190945 5.195891
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.190945
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.190931 5.195509
|
||
|
||
Converged root to diff. 0.000014 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.112319889740704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4923 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2666 % / 1.2411 %
|
||
|
||
||T1||/||T2|| : 8.0825
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.977079 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.024960 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.026268 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.053644 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.030752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198487
|
||
|
||
|
||
Printed all double excitations greater than 0.024558
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25984
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.739374
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2014094885 5.4806309748
|
||
2 0.2202716121 5.9938954671
|
||
3 0.7117653395 19.3681201212
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.101841840460068
|
||
@@ 8 2 -109.082979716858802
|
||
@@ 8 3 -108.591485989423958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4806 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2676 %
|
||
|
||
Double Excitation Contribution : 2.7324 %
|
||
|
||
||T1||/||T2|| : 5.9664
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.689534 |
|
||
| 7 2 | 1 1 | 17 | | -0.689534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | 0.008039 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | 0.010044 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.007811 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | -0.008039 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | -0.010044 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.007811 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011270 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.022704 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.013061 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.012002 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011141 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.009770 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007735 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.017053 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.020113 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.013357 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011141 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.007586 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012519 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008691 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.011599 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007695 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.022704 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.013061 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.012002 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011141 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012519 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008691 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.009770 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007735 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.011599 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007695 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011270 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.017053 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.020113 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.013357 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011141 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.007586 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.011056 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008597 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021363 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.006951 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.011353 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.006951 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.011845 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021363 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.011845 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008018 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007772 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007967 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.011353 |
|
||
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.010218 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.010218 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022109 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022109 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014428 |
|
||
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.014428 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008361 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.011056 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008597 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.011353 |
|
||
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.006951 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.011353 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.006951 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021363 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.011845 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021363 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.011845 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008018 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007772 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007967 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022109 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.010218 |
|
||
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.010218 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022109 |
|
||
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.014428 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014428 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008361 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011270 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011141 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009216 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008977 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.015037 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008938 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007089 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011141 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.010497 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012519 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.008143 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.006733 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007890 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008691 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016268 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.013209 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011270 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011141 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016268 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008938 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.013209 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008977 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011141 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.010497 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012519 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.008143 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.006733 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007890 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008691 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009216 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.015037 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007089 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.197249
|
||
|
||
Printed all double excitations greater than 0.006612
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9939 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7723 %
|
||
|
||
Double Excitation Contribution : 4.2277 %
|
||
|
||
||T1||/||T2|| : 4.7596
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.685626 |
|
||
| 7 2 | 1 1 | 17 | | 0.685626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.058822 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.060639 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.058822 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.060639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.195727
|
||
|
||
Printed all double excitations greater than 0.041123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3681 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.3495 %
|
||
|
||
Double Excitation Contribution : 16.6505 %
|
||
|
||
||T1||/||T2|| : 2.2374
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.636044 |
|
||
| 7 2 | 2 1 | 18 | | 0.636060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.089026 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.104422 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.089024 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.104424 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | -0.095402 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | -0.095404 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.138978 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.100539 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.100537 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.138976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
Printed all single excitations greater than 0.182592
|
||
|
||
Printed all double excitations greater than 0.081610
|
||
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= 0.711765
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.202186 5.501753
|
||
2 0.221041 6.014832
|
||
3 0.712361 19.384341
|
||
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= 0.712361
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.202170 5.501329
|
||
2 0.221025 6.014407
|
||
3 0.712350 19.384022
|
||
|
||
Converged root to diff. 0.000012 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.590901613193950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5013 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2617 %
|
||
|
||
Double Excitation Contribution : 2.7383 %
|
||
|
||
||T1||/||T2|| : 5.9598
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.689477 |
|
||
| 7 2 | 1 1 | 17 | | -0.689477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | 0.008056 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | 0.010056 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.007825 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | -0.008056 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | -0.010056 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.007825 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011268 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.022824 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.013179 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.012087 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011135 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.009779 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007741 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.017152 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.020213 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.013432 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011135 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.007622 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012516 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008690 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.011613 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007703 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.022824 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.013179 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.012087 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011135 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012516 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008690 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.009779 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007741 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.011613 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007703 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011268 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.017152 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.020213 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.013432 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011135 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.007622 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.011056 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008598 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021357 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.006954 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.011350 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.006954 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.011845 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021357 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.011845 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008015 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007759 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007970 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.011350 |
|
||
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.010227 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.010227 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022104 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022104 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014428 |
|
||
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.014428 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008359 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.011056 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008598 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.011350 |
|
||
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.006954 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.011350 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.006954 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021357 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.011845 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021357 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.011845 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008015 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007759 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007970 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022104 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.010227 |
|
||
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.010227 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022104 |
|
||
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.014428 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014428 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008359 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011268 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011135 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009343 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008973 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.015033 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008935 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007091 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011135 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.010431 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012516 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.008128 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.006723 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007886 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008690 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016377 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.013200 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011268 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011135 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016377 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008935 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.013200 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008973 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011135 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.010431 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012516 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.008128 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.006723 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007886 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008690 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009343 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.015033 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.197243
|
||
|
||
Printed all double excitations greater than 0.006619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0144 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7704 %
|
||
|
||
Double Excitation Contribution : 4.2296 %
|
||
|
||
||T1||/||T2|| : 4.7585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.685584 |
|
||
| 7 2 | 1 1 | 17 | | 0.685584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.058646 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.060534 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.058646 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.060534 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.195725
|
||
|
||
Printed all double excitations greater than 0.041132
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.4688 %
|
||
|
||
Double Excitation Contribution : 16.5312 %
|
||
|
||
||T1||/||T2|| : 2.2470
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.636471 |
|
||
| 7 2 | 2 1 | 18 | | 0.636483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.088872 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.104200 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.088870 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.104201 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | -0.094528 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | -0.094529 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.138433 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.100204 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.100203 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.138431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
Printed all single excitations greater than 0.182723
|
||
|
||
Printed all double excitations greater than 0.081317
|
||
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= 0.221025
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.212108 5.771757
|
||
2 0.231012 6.286143
|
||
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= 0.231012
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.211958 5.767669
|
||
2 0.230858 6.281972
|
||
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= 0.230858
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.211960 5.767730
|
||
2 0.230860 6.282033
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.072390850766581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7677 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1906 %
|
||
|
||
Double Excitation Contribution : 2.8094 %
|
||
|
||
||T1||/||T2|| : 5.8817
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.688759 |
|
||
| 7 2 | 1 1 | 17 | | -0.688759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | 0.008251 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | 0.010211 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.008000 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | -0.008251 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | -0.010211 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.008000 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011225 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.024382 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.014485 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.013092 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011075 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007034 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.009892 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007819 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.018319 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.021296 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.014292 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011075 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.008021 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012458 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008668 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.011836 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007813 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.024382 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.014485 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.013092 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011075 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007034 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012458 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008668 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.009892 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007819 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.011836 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007813 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011225 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.018319 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.021296 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.014292 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011075 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.008021 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.011040 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008611 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021257 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.006981 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.011267 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.006981 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.011842 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021257 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.011842 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.007945 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007568 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007971 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.011267 |
|
||
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.010301 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.010301 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022001 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022001 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014423 |
|
||
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.014423 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008339 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.011040 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008611 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.011267 |
|
||
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.006981 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.011267 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.006981 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021257 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.011842 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021257 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.011842 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.007945 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007568 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007971 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022001 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.010301 |
|
||
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.010301 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022001 |
|
||
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.014423 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014423 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008339 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011225 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011075 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.008073 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010749 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008905 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.014984 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008900 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007138 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011075 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.009601 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012458 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.007918 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007804 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008668 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017560 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.013040 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011225 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011075 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017560 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008900 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.013040 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008905 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011075 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.009601 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012458 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.007918 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007804 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008668 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.008073 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010749 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.014984 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.197171
|
||
|
||
Printed all double excitations greater than 0.006705
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2820 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7590 %
|
||
|
||
Double Excitation Contribution : 4.2410 %
|
||
|
||
||T1||/||T2|| : 4.7518
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.685085 |
|
||
| 7 2 | 1 1 | 17 | | 0.685085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.056080 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.059180 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.056080 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.059180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.195713
|
||
|
||
Printed all double excitations greater than 0.041187
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.211960
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.212241 5.775375
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.212241
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.212237 5.775266
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.091014194443815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1890 %
|
||
|
||
Double Excitation Contribution : 2.8110 %
|
||
|
||
||T1||/||T2|| : 5.8800
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.688747 |
|
||
| 7 2 | 1 1 | 17 | | -0.688747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | 0.008257 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | 0.010221 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.008006 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | -0.008257 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | -0.010221 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.008006 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011223 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.024409 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.014521 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.013117 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011074 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007049 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.009892 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007820 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.018340 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.021326 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.014313 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011074 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.008035 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012457 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008668 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.011836 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007815 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.024409 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.014521 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.013117 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011074 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007049 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012457 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008668 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.009892 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007820 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.011836 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007815 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011223 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.018340 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.021326 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.014313 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011074 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.008035 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.011039 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008612 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021254 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.006982 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.011266 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.006982 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.011842 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021254 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.011842 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.007943 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007566 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007971 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.011266 |
|
||
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.010299 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.010299 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022000 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022000 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014423 |
|
||
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.014423 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008338 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.011039 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008612 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.011266 |
|
||
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.006982 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.011266 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.006982 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021254 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.011842 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021254 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.011842 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.007943 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007566 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007971 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022000 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.010299 |
|
||
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.010299 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022000 |
|
||
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.014423 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014423 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008338 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011223 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.006713 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011074 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.008110 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010780 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008903 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.014975 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008898 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007136 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011074 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.009586 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012457 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.007915 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007802 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008668 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017586 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.013031 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011223 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011074 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017586 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.006713 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008898 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.013031 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008903 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011074 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.009586 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012457 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.007915 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007802 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008668 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.008110 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010780 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.014975 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007136 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.197169
|
||
|
||
Printed all double excitations greater than 0.006706
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51912
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.737391
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1647555504 4.4832265817
|
||
2 0.1937197300 5.2713820026
|
||
3 0.6491447172 17.6641263076
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.138495778583945
|
||
@@ 8 2 -109.109531598930502
|
||
@@ 8 3 -108.654106611749086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2838 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1144 % / 0.6018 %
|
||
|
||
||T1||/||T2|| : 11.7736
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.693890 |
|
||
| 7 2 | 1 1 | 17 | | 0.693890 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.004729 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.005429 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004388 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.004729 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.005429 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004388 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005789 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.005812 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004277 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005806 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004064 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.012276 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008076 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007047 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003657 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005789 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.005812 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004277 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005806 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004064 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005634 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.012276 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004474 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008076 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.004305 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.007047 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003657 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005626 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004333 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011041 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003407 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004533 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.004200 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003735 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006091 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003702 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004399 |
|
||
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.003479 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003456 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004293 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003777 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003838 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005598 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.012441 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003952 |
|
||
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.005884 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | -0.005113 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003514 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.005134 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | 0.008558 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.007058 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004912 |
|
||
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003411 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011019 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.007178 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003961 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005626 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004333 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003735 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005598 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003407 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003702 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004399 |
|
||
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.003479 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011041 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006091 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004293 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003777 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003456 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003838 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004533 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.004200 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011019 |
|
||
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.005884 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | 0.005113 |
|
||
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003411 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.005134 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | 0.008558 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.007058 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003514 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004912 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.007178 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.012441 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003952 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003961 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005281 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005761 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004129 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.007226 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004342 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003513 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005778 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.004951 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006374 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.004123 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | -0.003387 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.004010 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004347 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.005042 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005165 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003845 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005281 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005761 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.004305 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005778 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.005042 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005165 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004342 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003845 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.004951 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006374 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.004123 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | -0.003387 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.004010 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004347 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005634 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004474 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004129 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.007226 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003513 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.199282
|
||
|
||
|
||
Printed all double excitations greater than 0.003385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7733 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1375 % / 1.0892 %
|
||
|
||
||T1||/||T2|| : 8.9731
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | -0.694387 |
|
||
| 7 2 | 1 1 | 17 | | 0.694387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.030476 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.030872 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.030476 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.030872 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198769
|
||
|
||
|
||
Printed all double excitations greater than 0.022152
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7348 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7783 % / 96.4870 %
|
||
|
||
||T1||/||T2|| : 0.1677
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 49 | | 0.061563 |
|
||
| 6 3 | 2 1 | 34 | | -0.041220 |
|
||
| 7 2 | 2 1 | 18 | | -0.041220 |
|
||
| 8 1 | 1 2 | 9 | | -0.129890 |
|
||
| 8 1 | 2 2 | 10 | | -0.049105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.672077 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.672077 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
|
||
Printed all single excitations greater than 0.033074
|
||
|
||
|
||
Printed all double excitations greater than 0.197246
|
||
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= 0.649145
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.166480 4.530157
|
||
2 0.195708 5.325491
|
||
3 0.652876 17.765653
|
||
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= 0.652876
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.166415 4.528374
|
||
2 0.195636 5.323514
|
||
3 0.652723 17.761498
|
||
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= 0.652723
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.166417 4.528448
|
||
2 0.195639 5.323595
|
||
3 0.652729 17.761661
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.650522286994786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5284 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2837 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1137 % / 0.6026 %
|
||
|
||
||T1||/||T2|| : 11.7733
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.693783 |
|
||
| 7 2 | 1 1 | 17 | | 0.693783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.004746 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.005442 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004403 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.004746 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.005442 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004403 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005897 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.005917 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004347 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005802 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004066 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.012336 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008158 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007106 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003688 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005897 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.005917 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004347 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005802 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004066 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005542 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.012336 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004435 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008158 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.004258 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.007106 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003688 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005626 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004335 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011020 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003409 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004522 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.004184 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003736 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006089 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003708 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004397 |
|
||
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.003479 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003453 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004290 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003762 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003839 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005584 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.012402 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003943 |
|
||
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.005894 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | -0.005116 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003513 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.005025 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | 0.008519 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.007041 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004904 |
|
||
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003409 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010998 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.007175 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003959 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005626 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004335 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003736 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005584 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003409 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003708 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004397 |
|
||
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.003479 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011020 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006089 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004290 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003762 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003453 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003839 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004522 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.004184 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010998 |
|
||
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.005894 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | 0.005116 |
|
||
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003409 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.005025 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | 0.008519 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.007041 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003513 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004904 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.007175 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.012402 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003943 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003959 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005273 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005753 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004231 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.007198 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004329 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003510 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005775 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.004884 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006364 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.004103 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003999 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004346 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.004893 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005267 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003828 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005273 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005753 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.004258 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005775 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.004893 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005267 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004329 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003828 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.004884 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006364 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.004103 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003999 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004346 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005542 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004435 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004231 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.007198 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003510 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.199282
|
||
|
||
|
||
Printed all double excitations greater than 0.003385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3236 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7793 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1368 % / 1.0839 %
|
||
|
||
||T1||/||T2|| : 8.9954
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | -0.694306 |
|
||
| 7 2 | 1 1 | 17 | | 0.694306 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.030092 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.030694 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.030092 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.030694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.198776
|
||
|
||
|
||
Printed all double excitations greater than 0.022097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8119 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7714 % / 96.4167 %
|
||
|
||
||T1||/||T2|| : 0.1701
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 49 | | 0.062716 |
|
||
| 6 3 | 2 1 | 34 | | -0.042870 |
|
||
| 7 2 | 2 1 | 18 | | -0.042870 |
|
||
| 8 1 | 1 2 | 9 | | -0.131146 |
|
||
| 8 1 | 2 2 | 10 | | -0.049245 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.671708 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.671708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
|
||
Printed all single excitations greater than 0.033538
|
||
|
||
|
||
Printed all double excitations greater than 0.197168
|
||
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= 0.195639
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.172811 4.702424
|
||
2 0.203117 5.527091
|
||
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= 0.203117
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.172735 4.700347
|
||
2 0.203031 5.524741
|
||
|
||
Converged root to diff. 0.000086 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.100220824117415
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2857 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1108 % / 0.6036 %
|
||
|
||
||T1||/||T2|| : 11.7895
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.693388 |
|
||
| 7 2 | 1 1 | 17 | | 0.693388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.004807 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.005487 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004454 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.004807 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.005487 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004454 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.006259 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006253 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004573 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005783 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004064 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.012514 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008407 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007289 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003786 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.006259 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006253 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004573 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005783 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004064 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005174 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.012514 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004294 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008407 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.004073 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.007289 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003786 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005615 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004337 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010928 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003415 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004469 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.004109 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003735 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006077 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003723 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004383 |
|
||
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.003477 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003439 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004254 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003687 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003843 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005514 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.012226 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003905 |
|
||
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.005925 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | -0.005116 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003505 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.004598 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | 0.008355 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.006962 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004863 |
|
||
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003397 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010902 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.007157 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003945 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005615 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004337 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003735 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005514 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003415 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003723 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004383 |
|
||
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.003477 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010928 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006077 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004254 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003687 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003439 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003843 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004469 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.004109 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010902 |
|
||
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.005925 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | 0.005116 |
|
||
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003397 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.004598 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | 0.008355 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.006962 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003505 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004863 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.007157 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.012226 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003905 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003945 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005236 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005714 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.003515 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004562 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.007085 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004276 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003498 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005761 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.004621 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006318 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.004008 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003947 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004335 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.004348 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005591 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003762 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005236 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005714 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.004073 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005761 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.004348 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005591 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004276 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003762 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.004621 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006318 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.004008 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003947 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004335 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005174 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.003515 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004294 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004562 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.007085 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003498 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.199284
|
||
|
||
|
||
Printed all double excitations greater than 0.003381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8048 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1337 % / 1.0616 %
|
||
|
||
||T1||/||T2|| : 9.0921
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | -0.694021 |
|
||
| 7 2 | 1 1 | 17 | | 0.694021 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.028640 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.029968 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.028640 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.029968 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.198801
|
||
|
||
|
||
Printed all double excitations greater than 0.021865
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.172735
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173055 4.709069
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.173055
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173052 4.708982
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.130199409347711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2858 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1106 % / 0.6035 %
|
||
|
||
||T1||/||T2|| : 11.7906
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.693376 |
|
||
| 7 2 | 1 1 | 17 | | 0.693376 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.004808 |
|
||
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.005490 |
|
||
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004456 |
|
||
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.004808 |
|
||
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.005490 |
|
||
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004456 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.006272 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006263 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004580 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005782 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004063 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.012521 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008415 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007295 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003790 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.006272 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006263 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004580 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005782 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004063 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005156 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.012521 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004292 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008415 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.004065 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.007295 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003790 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005614 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004337 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010926 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003415 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004466 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.004107 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003736 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006077 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003722 |
|
||
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004383 |
|
||
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.003477 |
|
||
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003439 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004253 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003684 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003843 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005511 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.012221 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003903 |
|
||
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.005928 |
|
||
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | -0.005115 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003504 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.004585 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | 0.008350 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.006960 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004861 |
|
||
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003396 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010899 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.007156 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003944 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005614 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004337 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003736 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005511 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003415 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003722 |
|
||
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004383 |
|
||
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.003477 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010926 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006077 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004253 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003684 |
|
||
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003439 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003843 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004466 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.004107 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010899 |
|
||
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.005928 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | 0.005115 |
|
||
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003396 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.004585 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | 0.008350 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.006960 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003504 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004861 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.007156 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.012221 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003903 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003944 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005234 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005713 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.003533 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004571 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.007079 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004272 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003496 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005761 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.004612 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006316 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.004003 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003946 |
|
||
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004335 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.004329 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005600 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003758 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005234 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005713 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.004065 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005761 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.004329 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005600 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004272 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003758 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.004612 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006316 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.004003 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003946 |
|
||
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004335 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005156 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.003533 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004292 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004571 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.007079 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.199285
|
||
|
||
|
||
Printed all double excitations greater than 0.003380
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.8138174922
|
||
Total MP2 energy: -109.3126415380
|
||
Total CC2 energy: -109.3346068860
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5488333 | 14.93451 | 120454.983 | 93.21 |
|
||
| ^1Ag | 2 | 0.6534562 | 17.78145 | 143417.057 | 95.16 |
|
||
| ^1Ag | 3 | 0.6596495 | 17.94998 | 144776.335 | 93.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5233613 | 14.24138 | 114864.519 | 97.65 |
|
||
| ^3Ag | 2 | 0.6318567 | 17.19370 | 138676.515 | 98.47 |
|
||
| ^3Ag | 3 | 0.6492401 | 17.66672 | 142491.723 | 98.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4679758 | 12.73427 | 102708.817 | 86.26 |
|
||
| ^1B3u | 2 | 0.5781852 | 15.73322 | 126896.979 | 96.28 |
|
||
| ^1B3u | 3 | 0.6272890 | 17.06940 | 137674.014 | 93.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3901568 | 10.61671 | 85629.518 | 97.14 |
|
||
| ^3B3u | 2 | 0.5595917 | 15.22726 | 122816.176 | 98.86 |
|
||
| ^3B3u | 3 | 0.6216304 | 16.91542 | 136432.097 | 97.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4679758 | 12.73427 | 102708.817 | 86.26 |
|
||
| ^1B2u | 2 | 0.5781852 | 15.73322 | 126896.979 | 96.28 |
|
||
| ^1B2u | 3 | 0.6272890 | 17.06940 | 137674.014 | 93.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3901568 | 10.61671 | 85629.518 | 97.14 |
|
||
| ^3B2u | 2 | 0.5595917 | 15.22726 | 122816.176 | 98.86 |
|
||
| ^3B2u | 3 | 0.6216304 | 16.91542 | 136432.097 | 97.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6534559 | 17.78144 | 143416.991 | 93.91 |
|
||
| ^1B1g | 2 | 0.6595124 | 17.94624 | 144746.229 | 94.48 |
|
||
| ^1B1g | 3 | 0.9607603 | 26.14362 | 210862.508 | 93.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6492398 | 17.66671 | 142491.667 | 98.48 |
|
||
| ^3B1g | 2 | 0.6594847 | 17.94549 | 144740.169 | 98.24 |
|
||
| ^3B1g | 3 | 0.9591425 | 26.09960 | 210507.448 | 97.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2834336 | 7.71262 | 62206.484 | 97.26 |
|
||
| ^1B1u | 2 | 0.4232619 | 11.51754 | 92895.254 | 96.64 |
|
||
| ^1B1u | 3 | 0.5500866 | 14.96862 | 120730.047 | 93.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1761548 | 4.79341 | 38661.500 | 99.40 |
|
||
| ^3B1u | 2 | 0.2188756 | 5.95591 | 48037.638 | 99.36 |
|
||
| ^3B1u | 3 | 0.4915129 | 13.37475 | 107874.611 | 98.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2505589 | 6.81805 | 54991.315 | 94.25 |
|
||
| ^1B2g | 2 | 0.5630641 | 15.32175 | 123578.281 | 96.89 |
|
||
| ^1B2g | 3 | 0.6990105 | 19.02104 | 153415.060 | 95.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2134872 | 5.80928 | 46855.028 | 98.46 |
|
||
| ^3B2g | 2 | 0.5251624 | 14.29040 | 115259.818 | 99.20 |
|
||
| ^3B2g | 3 | 0.6801710 | 18.50839 | 149280.282 | 98.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2505589 | 6.81805 | 54991.315 | 94.25 |
|
||
| ^1B3g | 2 | 0.5630641 | 15.32175 | 123578.281 | 96.89 |
|
||
| ^1B3g | 3 | 0.6990105 | 19.02104 | 153415.060 | 95.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2134872 | 5.80928 | 46855.028 | 98.46 |
|
||
| ^3B3g | 2 | 0.5251624 | 14.29040 | 115259.818 | 99.20 |
|
||
| ^3B3g | 3 | 0.6801710 | 18.50839 | 149280.282 | 98.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2578320 | 7.01597 | 56587.591 | 97.70 |
|
||
| ^1Au | 2 | 0.2834336 | 7.71262 | 62206.488 | 97.26 |
|
||
| ^1Au | 3 | 0.7705161 | 20.96681 | 169108.730 | 94.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2188755 | 5.95590 | 48037.609 | 99.36 |
|
||
| ^3Au | 2 | 0.2558475 | 6.96197 | 56152.044 | 99.16 |
|
||
| ^3Au | 3 | 0.7659027 | 20.84127 | 168096.202 | 98.54 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.7857735970
|
||
2 ^1Ag -108.6811506852
|
||
3 ^1Ag -108.6749573601
|
||
1 ^3Ag -108.8112456237
|
||
2 ^3Ag -108.7027501850
|
||
3 ^3Ag -108.6853668193
|
||
1 ^1B3u -108.8666310765
|
||
2 ^1B3u -108.7564217032
|
||
3 ^1B3u -108.7073179179
|
||
1 ^3B3u -108.9444500926
|
||
2 ^3B3u -108.7750152073
|
||
3 ^3B3u -108.7129765066
|
||
1 ^1B2u -108.8666310765
|
||
2 ^1B2u -108.7564217032
|
||
3 ^1B2u -108.7073179179
|
||
1 ^3B2u -108.9444500926
|
||
2 ^3B2u -108.7750152073
|
||
3 ^3B2u -108.7129765066
|
||
1 ^1B1g -108.6811509891
|
||
2 ^1B1g -108.6750945336
|
||
3 ^1B1g -108.3738465967
|
||
1 ^3B1g -108.6853670762
|
||
2 ^3B1g -108.6751221456
|
||
3 ^3B1g -108.3754643717
|
||
1 ^1B1u -109.0511732861
|
||
2 ^1B1u -108.9113449605
|
||
3 ^1B1u -108.7845203138
|
||
1 ^3B1u -109.1584521300
|
||
2 ^3B1u -109.1157313024
|
||
3 ^3B1u -108.8430939873
|
||
1 ^1B2g -109.0840480162
|
||
2 ^1B2g -108.7715428049
|
||
3 ^1B2g -108.6355964343
|
||
1 ^3B2g -109.1211196661
|
||
2 ^3B2g -108.8094445092
|
||
3 ^3B2g -108.6544358686
|
||
1 ^1B3g -109.0840480162
|
||
2 ^1B3g -108.7715428049
|
||
3 ^1B3g -108.6355964343
|
||
1 ^3B3g -109.1211196661
|
||
2 ^3B3g -108.8094445092
|
||
3 ^3B3g -108.6544358686
|
||
1 ^1Au -109.0767748466
|
||
2 ^1Au -109.0511732680
|
||
3 ^1Au -108.5640908127
|
||
1 ^3Au -109.1157314324
|
||
2 ^3Au -109.0787593479
|
||
3 ^3Au -108.5687042256
|
||
|
||
|
||
Total SCF energy: -108.8138174922
|
||
Total RSTAR energy: -109.3346068860
|
||
Total CCSD energy: -109.2656591345
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.4345847 | 11.82565 | 95380.318 | 2.01 |
|
||
| ^1Ag | 2 | 0.5595809 | 15.22697 | 122813.808 | 92.25 |
|
||
| ^1Ag | 3 | 0.5630584 | 15.32160 | 123577.037 | 42.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.4335178 | 11.79662 | 95146.158 | 0.67 |
|
||
| ^3Ag | 2 | 0.5338146 | 14.52583 | 117158.758 | 98.36 |
|
||
| ^3Ag | 3 | 0.5979514 | 16.27109 | 131235.162 | 82.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4364783 | 11.87718 | 95795.917 | 63.68 |
|
||
| ^1B3u | 2 | 0.5535505 | 15.06287 | 121490.283 | 95.01 |
|
||
| ^1B3u | 3 | 0.5805046 | 15.79633 | 127406.039 | 31.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3799209 | 10.33817 | 83382.996 | 96.44 |
|
||
| ^3B3u | 2 | 0.4880267 | 13.27988 | 107109.479 | 8.23 |
|
||
| ^3B3u | 3 | 0.5346963 | 14.54983 | 117352.271 | 98.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4364783 | 11.87718 | 95795.917 | 63.68 |
|
||
| ^1B2u | 2 | 0.5535505 | 15.06287 | 121490.283 | 95.01 |
|
||
| ^1B2u | 3 | 0.5805046 | 15.79633 | 127406.039 | 31.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3799209 | 10.33817 | 83382.996 | 96.44 |
|
||
| ^3B2u | 2 | 0.4880267 | 13.27988 | 107109.479 | 8.23 |
|
||
| ^3B2u | 3 | 0.5346963 | 14.54983 | 117352.271 | 98.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.4956422 | 13.48711 | 108780.897 | 0.03 |
|
||
| ^1B1g | 2 | 0.5630576 | 15.32158 | 123576.857 | 29.36 |
|
||
| ^1B1g | 3 | 0.5765390 | 15.68842 | 126535.681 | 0.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.4335177 | 11.79662 | 95146.136 | 0.67 |
|
||
| ^3B1g | 2 | 0.4918764 | 13.38464 | 107954.382 | 3.64 |
|
||
| ^3B1g | 3 | 0.5839986 | 15.89141 | 128172.882 | 60.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2413687 | 6.56798 | 52974.300 | 95.76 |
|
||
| ^1B1u | 2 | 0.4117923 | 11.20544 | 90377.964 | 96.05 |
|
||
| ^1B1u | 3 | 0.5659607 | 15.40057 | 124214.016 | 94.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1212591 | 3.29963 | 26613.294 | 99.40 |
|
||
| ^3B1u | 2 | 0.1752326 | 4.76832 | 38459.106 | 99.32 |
|
||
| ^3B1u | 3 | 0.4828385 | 13.13870 | 105970.793 | 98.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2377961 | 6.47076 | 52190.206 | 94.32 |
|
||
| ^1B2g | 2 | 0.5280410 | 14.36873 | 115891.607 | 95.40 |
|
||
| ^1B2g | 3 | 0.6690354 | 18.20538 | 146836.304 | 93.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1942477 | 5.28575 | 42632.433 | 98.71 |
|
||
| ^3B2g | 2 | 0.4874633 | 13.26455 | 106985.835 | 98.96 |
|
||
| ^3B2g | 3 | 0.6548576 | 17.81958 | 143724.628 | 98.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2377961 | 6.47076 | 52190.206 | 94.32 |
|
||
| ^1B3g | 2 | 0.5280410 | 14.36873 | 115891.607 | 95.40 |
|
||
| ^1B3g | 3 | 0.6690354 | 18.20538 | 146836.304 | 93.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1942477 | 5.28575 | 42632.433 | 98.71 |
|
||
| ^3B3g | 2 | 0.4874633 | 13.26455 | 106985.835 | 98.96 |
|
||
| ^3B3g | 3 | 0.6548576 | 17.81958 | 143724.628 | 98.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2207217 | 6.00614 | 48442.823 | 97.03 |
|
||
| ^1Au | 2 | 0.2413689 | 6.56798 | 52974.344 | 95.76 |
|
||
| ^1Au | 3 | 0.7393736 | 20.11938 | 162273.754 | 89.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1752320 | 4.76830 | 38458.970 | 99.32 |
|
||
| ^3Au | 2 | 0.2112750 | 5.74909 | 46369.501 | 98.91 |
|
||
| ^3Au | 3 | 0.7373906 | 20.06542 | 161838.524 | 97.35 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8310744256
|
||
2 ^1Ag -108.7060782452
|
||
3 ^1Ag -108.7026007191
|
||
1 ^3Ag -108.8321413382
|
||
2 ^3Ag -108.7318445493
|
||
3 ^3Ag -108.6677077339
|
||
1 ^1B3u -108.8291808171
|
||
2 ^1B3u -108.7121086697
|
||
3 ^1B3u -108.6851545007
|
||
1 ^3B3u -108.8857382452
|
||
2 ^3B3u -108.7776324330
|
||
3 ^3B3u -108.7309628395
|
||
1 ^1B2u -108.8291808171
|
||
2 ^1B2u -108.7121086697
|
||
3 ^1B2u -108.6851545007
|
||
1 ^3B2u -108.8857382452
|
||
2 ^3B2u -108.7776324330
|
||
3 ^3B2u -108.7309628395
|
||
1 ^1B1g -108.7700168922
|
||
2 ^1B1g -108.7026015396
|
||
3 ^1B1g -108.6891201472
|
||
1 ^3B1g -108.8321414375
|
||
2 ^3B1g -108.7737827751
|
||
3 ^3B1g -108.6816605077
|
||
1 ^1B1u -109.0242904603
|
||
2 ^1B1u -108.8538668267
|
||
3 ^1B1u -108.6996984296
|
||
1 ^3B1u -109.1444000450
|
||
2 ^3B1u -109.0904265509
|
||
3 ^3B1u -108.7828206701
|
||
1 ^1B2g -109.0278630568
|
||
2 ^1B2g -108.7376181144
|
||
3 ^1B2g -108.5966237018
|
||
1 ^3B2g -109.0714114775
|
||
2 ^3B2g -108.7781957989
|
||
3 ^3B2g -108.6108015388
|
||
1 ^1B3g -109.0278630568
|
||
2 ^1B3g -108.7376181144
|
||
3 ^1B3g -108.5966237018
|
||
1 ^3B3g -109.0714114775
|
||
2 ^3B3g -108.7781957989
|
||
3 ^3B3g -108.6108015388
|
||
1 ^1Au -109.0449373911
|
||
2 ^1Au -109.0242902610
|
||
3 ^1Au -108.5262855018
|
||
1 ^3Au -109.0904271715
|
||
2 ^3Au -109.0543841395
|
||
3 ^3Au -108.5282685569
|
||
|
||
|
||
Total SCF energy: -108.8138174922
|
||
Total RSTAR energy: -109.2656591345
|
||
Total CC3 energy: -109.3032513289
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.3543422 | 9.64214 | 77769.126 | 1.19 |
|
||
| ^1Ag | 2 | 0.4804800 | 13.07453 | 105453.179 | 0.38 |
|
||
| ^1Ag | 3 | 0.4943854 | 13.45291 | 108505.051 | 11.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.3565756 | 9.70292 | 78259.307 | 0.43 |
|
||
| ^3Ag | 2 | 0.5206563 | 14.16778 | 114270.849 | 21.30 |
|
||
| ^3Ag | 3 | 0.5218969 | 14.20154 | 114543.134 | 86.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3861437 | 10.50750 | 84748.747 | 31.31 |
|
||
| ^1B3u | 2 | 0.4990338 | 13.57940 | 109525.265 | 28.34 |
|
||
| ^1B3u | 3 | 0.5233717 | 14.24167 | 114866.800 | 59.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3663157 | 9.96796 | 80397.000 | 86.57 |
|
||
| ^3B3u | 2 | 0.3895232 | 10.59946 | 85490.450 | 11.18 |
|
||
| ^3B3u | 3 | 0.4431397 | 12.05844 | 97257.914 | 45.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3861437 | 10.50750 | 84748.747 | 31.31 |
|
||
| ^1B2u | 2 | 0.4990338 | 13.57940 | 109525.265 | 28.34 |
|
||
| ^1B2u | 3 | 0.5233717 | 14.24167 | 114866.800 | 59.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3663157 | 9.96796 | 80397.000 | 86.57 |
|
||
| ^3B2u | 2 | 0.3895232 | 10.59946 | 85490.450 | 11.18 |
|
||
| ^3B2u | 3 | 0.4431397 | 12.05844 | 97257.914 | 45.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.4204942 | 11.44223 | 92287.800 | 0.03 |
|
||
| ^1B1g | 2 | 0.4804784 | 13.07448 | 105452.812 | 0.20 |
|
||
| ^1B1g | 3 | 0.4943823 | 13.45283 | 108504.364 | 6.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.3565740 | 9.70287 | 78258.949 | 0.43 |
|
||
| ^3B1g | 2 | 0.4076450 | 11.09258 | 89467.735 | 1.53 |
|
||
| ^3B1g | 3 | 0.4863383 | 13.23394 | 106738.926 | 3.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2308607 | 6.28204 | 50668.068 | 95.76 |
|
||
| ^1B1u | 2 | 0.3594143 | 9.78016 | 78882.316 | 96.19 |
|
||
| ^1B1u | 3 | 0.5441708 | 14.80764 | 119431.690 | 92.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1251439 | 3.40534 | 27465.916 | 99.33 |
|
||
| ^3B1u | 2 | 0.1730528 | 4.70901 | 37980.709 | 99.29 |
|
||
| ^3B1u | 3 | 0.4751326 | 12.92901 | 104279.542 | 97.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2329496 | 6.33888 | 51126.522 | 93.17 |
|
||
| ^1B2g | 2 | 0.5090302 | 13.85142 | 111719.204 | 93.77 |
|
||
| ^1B2g | 3 | 0.6289863 | 17.11559 | 138046.543 | 34.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1909314 | 5.19551 | 41904.607 | 98.49 |
|
||
| ^3B2g | 2 | 0.4741065 | 12.90109 | 104054.351 | 98.61 |
|
||
| ^3B2g | 3 | 0.5985022 | 16.28607 | 131356.056 | 16.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2329496 | 6.33888 | 51126.522 | 93.17 |
|
||
| ^1B3g | 2 | 0.5090302 | 13.85142 | 111719.204 | 93.77 |
|
||
| ^1B3g | 3 | 0.6289863 | 17.11559 | 138046.543 | 34.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1909314 | 5.19551 | 41904.607 | 98.49 |
|
||
| ^3B3g | 2 | 0.4741065 | 12.90109 | 104054.351 | 98.61 |
|
||
| ^3B3g | 3 | 0.5985022 | 16.28607 | 131356.056 | 16.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2122371 | 5.77527 | 46580.666 | 97.19 |
|
||
| ^1Au | 2 | 0.2308605 | 6.28203 | 50668.018 | 95.76 |
|
||
| ^1Au | 3 | 0.7123497 | 19.38402 | 156342.690 | 83.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1730519 | 4.70898 | 37980.506 | 99.29 |
|
||
| ^3Au | 2 | 0.2030305 | 5.52474 | 44560.045 | 98.80 |
|
||
| ^3Au | 3 | 0.6527290 | 17.76166 | 143257.465 | 2.81 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.9489091167
|
||
2 ^1Ag -108.8227712884
|
||
3 ^1Ag -108.8088659364
|
||
1 ^3Ag -108.9466756854
|
||
2 ^3Ag -108.7825950283
|
||
3 ^3Ag -108.7813544067
|
||
1 ^1B3u -108.9171076238
|
||
2 ^1B3u -108.8042174983
|
||
3 ^1B3u -108.7798796759
|
||
1 ^3B3u -108.9369356420
|
||
2 ^3B3u -108.9137281746
|
||
3 ^3B3u -108.8601116617
|
||
1 ^1B2u -108.9171076238
|
||
2 ^1B2u -108.8042174983
|
||
3 ^1B2u -108.7798796759
|
||
1 ^3B2u -108.9369356420
|
||
2 ^3B2u -108.9137281746
|
||
3 ^3B2u -108.8601116617
|
||
1 ^1B1g -108.8827571675
|
||
2 ^1B1g -108.8227729594
|
||
3 ^1B1g -108.8088690641
|
||
1 ^3B1g -108.9466773178
|
||
2 ^3B1g -108.8956063289
|
||
3 ^3B1g -108.8169129912
|
||
1 ^1B1u -109.0723906221
|
||
2 ^1B1u -108.9438370498
|
||
3 ^1B1u -108.7590805063
|
||
1 ^3B1u -109.1781074070
|
||
2 ^3B1u -109.1301984828
|
||
3 ^3B1u -108.8281187708
|
||
1 ^1B2g -109.0703017529
|
||
2 ^1B2g -108.7942211782
|
||
3 ^1B2g -108.6742649919
|
||
1 ^3B2g -109.1123198897
|
||
2 ^3B2g -108.8291448175
|
||
3 ^3B2g -108.7047490933
|
||
1 ^1B3g -109.0703017529
|
||
2 ^1B3g -108.7942211782
|
||
3 ^1B3g -108.6742649919
|
||
1 ^3B3g -109.1123198897
|
||
2 ^3B3g -108.8291448175
|
||
3 ^3B3g -108.7047490933
|
||
1 ^1Au -109.0910141944
|
||
2 ^1Au -109.0723908508
|
||
3 ^1Au -108.5909016132
|
||
1 ^3Au -109.1301994093
|
||
2 ^3Au -109.1002208241
|
||
3 ^3Au -108.6505222870
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 67498.628 20495.587
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 05:25:15 2020
|
||
Host name : nazare080.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 18 hours 45 minutes 2 seconds
|
||
Total wall time used in DALTON: 5 hours 41 minutes 37 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 05:25:15 2020
|
||
Host name : nazare080.cluster
|