18714 lines
860 KiB
Plaintext
18714 lines
860 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
|
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 09:30:40 2019
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Host name : nazare078.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ-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
|
||
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
|
||
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-pVTZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 2.500
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|
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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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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 1.25000000 Isotope 1
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|
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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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|
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* Character table
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|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
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* Direct product table
|
||
|
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| 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
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 94 70
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.2500000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2500000000
|
||
|
||
|
||
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: 1.322943 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.322943
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 12.253938 0.000000 1.000000 0.000000
|
||
IC 12.253938 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 41242.17 MHz ( 1.375691 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 19.600000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
||
|
||
|
||
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 pz 13 - 14
|
||
6 N pz 19 - 20
|
||
7 N pz 25 - 26
|
||
8 N dxx 27 + 28
|
||
9 N dyy 33 + 34
|
||
10 N dzz 37 + 38
|
||
11 N dxx 39 + 40
|
||
12 N dyy 45 + 46
|
||
13 N dzz 49 + 50
|
||
14 N fxxz 55 - 56
|
||
15 N fyyz 65 - 66
|
||
16 N fzzz 69 - 70
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
17 N px 9 + 10
|
||
18 N px 15 + 16
|
||
19 N px 21 + 22
|
||
20 N dxz 31 - 32
|
||
21 N dxz 43 - 44
|
||
22 N fxxx 51 + 52
|
||
23 N fxyy 57 + 58
|
||
24 N fxzz 61 + 62
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
25 N py 11 + 12
|
||
26 N py 17 + 18
|
||
27 N py 23 + 24
|
||
28 N dyz 35 - 36
|
||
29 N dyz 47 - 48
|
||
30 N fxxy 53 + 54
|
||
31 N fyyy 63 + 64
|
||
32 N fyzz 67 + 68
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
33 N dxy 29 + 30
|
||
34 N dxy 41 + 42
|
||
35 N fxyz 59 - 60
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
36 N s 1 - 2
|
||
37 N s 3 - 4
|
||
38 N s 5 - 6
|
||
39 N s 7 - 8
|
||
40 N pz 13 + 14
|
||
41 N pz 19 + 20
|
||
42 N pz 25 + 26
|
||
43 N dxx 27 - 28
|
||
44 N dyy 33 - 34
|
||
45 N dzz 37 - 38
|
||
46 N dxx 39 - 40
|
||
47 N dyy 45 - 46
|
||
48 N dzz 49 - 50
|
||
49 N fxxz 55 + 56
|
||
50 N fyyz 65 + 66
|
||
51 N fzzz 69 + 70
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
52 N px 9 - 10
|
||
53 N px 15 - 16
|
||
54 N px 21 - 22
|
||
55 N dxz 31 + 32
|
||
56 N dxz 43 + 44
|
||
57 N fxxx 51 - 52
|
||
58 N fxyy 57 - 58
|
||
59 N fxzz 61 - 62
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
60 N py 11 - 12
|
||
61 N py 17 - 18
|
||
62 N py 23 - 24
|
||
63 N dyz 35 + 36
|
||
64 N dyz 47 + 48
|
||
65 N fxxy 53 - 54
|
||
66 N fyyy 63 - 64
|
||
67 N fyzz 67 - 68
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
68 N dxy 29 - 30
|
||
69 N dxy 41 - 42
|
||
70 N fxyz 59 + 60
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
|
||
HERMIT - Megabytes written: 4.644
|
||
|
||
Time used in TWOINT is 0.35 seconds
|
||
Total CPU time used in HERMIT: 0.38 seconds
|
||
Total wall time used in HERMIT: 0.09 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-15.678883 -1.278400 -0.515244
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.611212
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.611212
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.679149 -0.838869 -0.287055
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.406188
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.406188
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:30:40 2019
|
||
Host name : nazare078.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 70 | 16 8 8 3 16 8 8 3
|
||
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -108.645846410 2.15D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012528
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.843432423 3.70D-01 -1.98D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.007981
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.850093388 8.17D-02 -6.66D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010734
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.850668714 1.75D-02 -5.75D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010042
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.850699782 3.22D-03 -3.11D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010181
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.850700910 3.51D-04 -1.13D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010155
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.850700920 3.02D-05 -9.92D-09 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010157
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.850700920 4.91D-06 -9.22D-11 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010157
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.850700920 5.34D-07 -2.70D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.850700920070 5.34D-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 -15.75076626 -1.32168267 -0.60691135 0.39061307 0.57050317
|
||
1.06769614 1.64069997 1.95746786 2.89112597 3.81551919
|
||
4.16938110 4.74130494 5.65099033 6.40965327 8.43180554
|
||
11.61793467
|
||
|
||
2 B3u -0.53295569 0.55479100 1.20597009 2.58692201 3.84443243
|
||
4.06132517 5.11489742 5.44836714
|
||
|
||
3 B2u -0.53295569 0.55479100 1.20597009 2.58692201 3.84443243
|
||
4.06132517 5.11489742 5.44836714
|
||
|
||
4 B1g 1.06769614 3.81551919 4.74130494
|
||
|
||
5 B1u -15.74948920 -0.84584444 0.36542383 0.61007007 0.83590134
|
||
1.43125382 1.79894351 2.01865104 4.28583115 4.64256208
|
||
4.74124271 4.97319270 6.19115029 9.11741752 11.79722746
|
||
12.22065872
|
||
|
||
6 B2g 0.06311233 0.67393380 1.86849560 2.91380918 4.29962569
|
||
4.98044821 5.76161341 6.11788817
|
||
|
||
7 B3g 0.06311233 0.67393380 1.86849560 2.91380918 4.29962569
|
||
4.98044821 5.76161341 6.11788817
|
||
|
||
8 Au 1.43125382 4.74124271 4.97319270
|
||
|
||
E(LUMO) : 0.06311233 au (symmetry 7)
|
||
- E(HOMO) : -0.53295569 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.59606802 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.154 0.031
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.850700920070
|
||
@ Nuclear repulsion: 19.600000000000
|
||
@ Electronic energy: -128.450700920070
|
||
|
||
@ Final gradient norm: 0.000000533686
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:30:40 2019
|
||
Host name : nazare078.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7047 -0.0120 0.0055 0.0265 -0.0424 -0.0000 -0.2715
|
||
2 N :s -0.0094 0.6223 0.2443 -0.2103 -0.1207 -0.0000 -1.3939
|
||
3 N :s 0.0029 0.0025 -0.0087 -0.5677 -0.0421 0.0000 0.7806
|
||
4 N :s 0.0003 -0.1003 0.1595 2.2520 -0.0184 0.0000 -1.3455
|
||
5 N :pz -0.0042 -0.2350 0.6799 -0.1276 0.0104 0.0000 0.1724
|
||
6 N :pz 0.0030 0.0226 -0.0349 -0.0751 0.9735 -0.0000 -0.7059
|
||
7 N :pz 0.0012 0.0555 -0.0592 0.0239 -1.1610 0.0000 0.6077
|
||
8 N :dxx 0.0007 -0.0020 0.0018 -0.0616 0.0057 0.0058 0.1024
|
||
9 N :dyy 0.0007 -0.0020 0.0018 -0.0616 0.0057 -0.0058 0.1024
|
||
10 N :dzz 0.0010 0.0088 -0.0099 -0.0673 -0.0196 0.0000 0.0990
|
||
11 N :dxx 0.0014 -0.0036 -0.0038 -0.4159 -0.0379 -0.3206 0.8518
|
||
12 N :dyy 0.0014 -0.0036 -0.0038 -0.4159 -0.0379 0.3206 0.8518
|
||
13 N :dzz 0.0014 0.0121 -0.0211 -0.4354 -0.0392 0.0000 0.2407
|
||
14 N :fxxz -0.0001 0.0003 0.0001 -0.0022 -0.0640 0.0057 0.0379
|
||
15 N :fyyz -0.0001 0.0003 0.0001 -0.0022 -0.0640 -0.0057 0.0379
|
||
16 N :fzzz -0.0001 -0.0030 0.0031 0.0075 -0.0633 -0.0000 0.0374
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s 0.5341 -0.0749 -0.0000 -0.0141 0.0000 0.1083
|
||
2 N :s 2.5024 -0.3628 -0.0000 -0.2818 0.0000 0.4793
|
||
3 N :s -0.5221 -0.0253 0.0000 0.1177 -0.0000 -0.0299
|
||
4 N :s 0.0350 0.2291 0.0000 -0.2871 -0.0000 -0.2560
|
||
5 N :pz 0.6180 2.9488 0.0000 0.7725 -0.0000 0.4236
|
||
6 N :pz -1.3366 -4.2435 -0.0000 -0.3369 0.0000 -3.5697
|
||
7 N :pz 0.3697 -0.3649 0.0000 -0.0835 -0.0000 0.5464
|
||
8 N :dxx -0.0857 0.0089 0.0199 -0.1367 -0.4110 -0.1729
|
||
9 N :dyy -0.0857 0.0089 -0.0199 -0.1367 0.4110 -0.1729
|
||
10 N :dzz -0.0819 -0.0126 0.0000 0.3570 -0.0000 0.3089
|
||
11 N :dxx -0.2986 -0.0183 -0.0542 0.2592 0.1857 0.1284
|
||
12 N :dyy -0.2986 -0.0183 0.0542 0.2592 -0.1857 0.1284
|
||
13 N :dzz -0.8365 0.1397 -0.0000 -0.1028 -0.0000 -0.2490
|
||
14 N :fxxz 0.0854 0.2211 -0.3263 0.0740 -0.0082 0.4431
|
||
15 N :fyyz 0.0854 0.2211 0.3263 0.0740 0.0082 0.4431
|
||
16 N :fzzz 0.0680 0.3372 0.0000 -0.1360 0.0000 0.5568
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6152 -0.1101 0.1639 -3.1277 -0.0494 -0.0000 0.0754
|
||
2 N :px -0.0160 -1.0909 0.2457 4.7716 0.5449 0.0000 -0.4536
|
||
3 N :px 0.0134 0.8489 -0.1254 0.4278 -0.0945 0.0000 0.0333
|
||
4 N :dxz -0.0120 0.0047 0.0082 0.0076 0.3436 -0.0000 0.7803
|
||
5 N :dxz -0.0373 0.0705 0.6027 0.0938 -0.2263 0.0000 -0.3807
|
||
6 N :fxxx 0.0006 0.0760 -0.0158 -0.3326 0.0160 -0.1420 -0.0044
|
||
7 N :fxyy 0.0006 0.0760 -0.0158 -0.3326 0.0160 0.4261 -0.0044
|
||
8 N :fxzz 0.0055 0.0749 -0.0040 -0.3432 -0.4151 0.0000 0.2439
|
||
|
||
Orbital 8
|
||
1 N :px -0.8536
|
||
2 N :px 4.7678
|
||
3 N :px -0.2223
|
||
4 N :dxz 0.0148
|
||
5 N :dxz 0.0331
|
||
6 N :fxxx -0.7030
|
||
7 N :fxyy -0.7030
|
||
8 N :fxzz -0.6070
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6152 -0.1101 0.1639 -3.1277 -0.0494 -0.0000 0.0754
|
||
2 N :py -0.0160 -1.0909 0.2457 4.7716 0.5449 0.0000 -0.4536
|
||
3 N :py 0.0134 0.8489 -0.1254 0.4278 -0.0945 0.0000 0.0333
|
||
4 N :dyz -0.0120 0.0047 0.0082 0.0076 0.3436 -0.0000 0.7803
|
||
5 N :dyz -0.0373 0.0705 0.6027 0.0938 -0.2263 0.0000 -0.3807
|
||
6 N :fxxy 0.0006 0.0760 -0.0158 -0.3326 0.0160 0.4261 -0.0044
|
||
7 N :fyyy 0.0006 0.0760 -0.0158 -0.3326 0.0160 -0.1420 -0.0044
|
||
8 N :fyzz 0.0055 0.0749 -0.0040 -0.3432 -0.4151 -0.0000 0.2439
|
||
|
||
Orbital 8
|
||
1 N :py -0.8536
|
||
2 N :py 4.7678
|
||
3 N :py -0.2223
|
||
4 N :dyz 0.0148
|
||
5 N :dyz 0.0331
|
||
6 N :fxxy -0.7030
|
||
7 N :fyyy -0.7030
|
||
8 N :fyzz -0.6070
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy -0.0115 -0.0399 0.8219
|
||
2 N :dxy 0.6412 0.1084 -0.3714
|
||
3 N :fxyz -0.0114 0.6526 0.0163
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7037 0.0024 0.0022 -0.0310 -0.1191 -0.0000 -0.1657
|
||
2 N :s -0.0133 0.6923 -0.3765 -0.0155 -0.7515 0.0000 -0.9375
|
||
3 N :s 0.0037 0.0115 -0.1401 -0.5618 -0.8067 -0.0000 0.7893
|
||
4 N :s -0.0024 0.0073 -1.8522 3.9921 10.0811 0.0000 0.4028
|
||
5 N :pz -0.0050 0.2637 0.2716 -0.6850 0.5197 -0.0000 -0.7485
|
||
6 N :pz 0.0086 -0.0252 -0.0094 -0.0747 -0.0612 0.0000 -0.6403
|
||
7 N :pz 0.0034 -0.0286 1.9593 -0.4926 -4.3189 -0.0000 -1.0008
|
||
8 N :dxx 0.0009 0.0022 -0.0233 -0.0534 -0.0722 0.0071 0.0968
|
||
9 N :dyy 0.0009 0.0022 -0.0233 -0.0534 -0.0722 -0.0071 0.0968
|
||
10 N :dzz 0.0009 -0.0010 -0.0019 -0.0614 -0.0779 -0.0000 0.0735
|
||
11 N :dxx 0.0018 0.0053 -0.0701 -0.3930 -0.7062 -0.4065 0.4389
|
||
12 N :dyy 0.0018 0.0053 -0.0701 -0.3930 -0.7062 0.4065 0.4389
|
||
13 N :dzz 0.0002 0.0020 -0.2461 -0.5533 -0.2443 -0.0000 1.5279
|
||
14 N :fxxz -0.0004 0.0011 0.0073 0.0096 0.0109 -0.0044 -0.0053
|
||
15 N :fyyz -0.0004 0.0011 0.0073 0.0096 0.0109 0.0044 -0.0053
|
||
16 N :fzzz -0.0003 0.0009 0.0224 0.0118 -0.0480 -0.0000 -0.0650
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s -0.3551 -0.0521 0.0310 0.0000 -0.0000
|
||
2 N :s -1.8856 -0.2443 0.3217 0.0000 -0.0000
|
||
3 N :s 1.0483 0.4537 0.1979 -0.0000 0.0000
|
||
4 N :s -7.1751 -0.4129 2.5194 0.0000 -0.0000
|
||
5 N :pz 0.4204 2.3185 0.8800 0.0000 0.0000
|
||
6 N :pz -0.0141 -3.9978 -0.8066 -0.0000 -0.0000
|
||
7 N :pz 2.6353 -0.7407 -1.8587 0.0000 0.0000
|
||
8 N :dxx 0.1206 0.0214 0.1700 0.3030 -0.2910
|
||
9 N :dyy 0.1206 0.0214 0.1700 -0.3030 0.2910
|
||
10 N :dzz 0.1269 0.0633 -0.2489 0.0000 0.0000
|
||
11 N :dxx 1.1636 0.2632 -0.2078 -0.1254 0.2346
|
||
12 N :dyy 1.1636 0.2632 -0.2078 0.1254 -0.2346
|
||
13 N :dzz 0.2260 0.7385 0.9739 -0.0000 -0.0000
|
||
14 N :fxxz 0.0180 -0.0518 -0.0699 -0.2607 -0.3048
|
||
15 N :fyyz 0.0180 -0.0518 -0.0699 0.2607 0.3048
|
||
16 N :fzzz 0.0462 0.3118 -0.3650 -0.0000 0.0000
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6984 -0.2245 -0.4887 -3.1957 -0.0000 0.0479 -0.8351
|
||
2 N :px -0.1056 -1.0633 0.4091 5.0709 0.0000 0.3887 4.6022
|
||
3 N :px 0.3045 1.5063 -0.6279 0.2789 0.0000 -0.4557 -0.4359
|
||
4 N :dxz 0.0077 0.0149 -0.0308 0.0005 -0.0000 -0.8414 0.1859
|
||
5 N :dxz 0.0105 -0.0824 1.2762 -0.3609 0.0000 0.8697 0.0575
|
||
6 N :fxxx 0.0083 0.0690 -0.0341 -0.3135 -0.1468 -0.0721 -0.5863
|
||
7 N :fxyy 0.0083 0.0690 -0.0341 -0.3135 0.4403 -0.0721 -0.5863
|
||
8 N :fxzz 0.0063 0.0794 -0.0511 -0.3871 -0.0000 -0.2070 -0.9025
|
||
|
||
Orbital 8
|
||
1 N :px -1.6161
|
||
2 N :px 4.6644
|
||
3 N :px 0.2551
|
||
5 N :dxz -0.9925
|
||
6 N :fxxx -0.6054
|
||
7 N :fxyy -0.6054
|
||
8 N :fxzz 0.1768
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6984 -0.2245 -0.4887 -3.1957 -0.0000 0.0479 -0.8351
|
||
2 N :py -0.1056 -1.0633 0.4091 5.0709 0.0000 0.3887 4.6022
|
||
3 N :py 0.3045 1.5063 -0.6279 0.2789 0.0000 -0.4557 -0.4359
|
||
4 N :dyz 0.0077 0.0149 -0.0308 0.0005 -0.0000 -0.8414 0.1859
|
||
5 N :dyz 0.0105 -0.0824 1.2762 -0.3609 -0.0000 0.8697 0.0575
|
||
6 N :fxxy 0.0083 0.0690 -0.0341 -0.3135 0.4403 -0.0721 -0.5863
|
||
7 N :fyyy 0.0083 0.0690 -0.0341 -0.3135 -0.1468 -0.0721 -0.5863
|
||
8 N :fyzz 0.0063 0.0794 -0.0511 -0.3871 -0.0000 -0.2070 -0.9025
|
||
|
||
Orbital 8
|
||
1 N :py -1.6161
|
||
2 N :py 4.6644
|
||
3 N :py 0.2551
|
||
5 N :dyz -0.9925
|
||
6 N :fxxy -0.6054
|
||
7 N :fyyy -0.6054
|
||
8 N :fyzz 0.1768
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy -0.0141 -0.6060 0.5820
|
||
2 N :dxy 0.8131 0.2509 -0.4691
|
||
3 N :fxyz 0.0087 0.5214 0.6096
|
||
|
||
Total CPU time used in SIRIUS : 0.20 seconds
|
||
Total wall time used in SIRIUS : 0.04 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:30:40 2019
|
||
Host name : nazare078.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 -15.7508
|
||
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.7495
|
||
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 : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.3032553752349685
|
||
Iter. 1: Coupled cluster CC2 energy : -109.3023793798373333
|
||
Iter. 2: Coupled cluster CC2 energy : -109.3172185984643079
|
||
Iter. 3: Coupled cluster CC2 energy : -109.3206376024637052
|
||
Iter. 4: Coupled cluster CC2 energy : -109.3205812263781525
|
||
Iter. 5: Coupled cluster CC2 energy : -109.3205914114811179
|
||
Iter. 6: Coupled cluster CC2 energy : -109.3205983037195068
|
||
Iter. 7: Coupled cluster CC2 energy : -109.3205990435332779
|
||
Iter. 8: Coupled cluster CC2 energy : -109.3205990311171263
|
||
Iter. 9: Coupled cluster CC2 energy : -109.3205989179786002
|
||
Iter. 10: Coupled cluster CC2 energy : -109.3205989265736235
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.320598926574
|
||
Final 2-norm of the CC vector function: 4.15546758D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.8507009201
|
||
|
||
Total MP2 energy: -109.3032553752
|
||
|
||
Total CC2 energy: -109.3205989266
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6915
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6420054900 17.4698580521
|
||
2 0.7587582510 20.6468622900
|
||
3 0.7790444308 21.1988773238
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.678593436617660
|
||
@@ 1 2 -108.561840675590375
|
||
@@ 1 3 -108.541554495748173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4699 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5329 %
|
||
|
||
Double Excitation Contribution : 6.4671 %
|
||
|
||
||T1||/||T2|| : 3.8030
|
||
|
||
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 | 14 | | 0.955962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 1 | 1 2 1 2 | 45 16 | 4249 | -0.053249 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.113563 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.113563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.193425
|
||
|
||
Printed all double excitations greater than 0.050861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0018 %
|
||
|
||
Double Excitation Contribution : 9.9982 %
|
||
|
||
||T1||/||T2|| : 3.0003
|
||
|
||
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 | 27 | | -0.198334 |
|
||
| 3 3 | 1 1 | 34 | | -0.198334 |
|
||
| 5 5 | 1 1 | 41 | | 0.881246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 2 1 2 2 | 16 15 | 3378 | -0.077223 |
|
||
| 6 5 2 1 | 1 1 1 1 | 29 1 | 3650 | 0.069158 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.146381 |
|
||
| 7 5 3 1 | 1 1 1 1 | 37 1 | 3910 | 0.069158 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.146381 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9559
|
||
|
||
Printed all single excitations greater than 0.189739
|
||
|
||
Printed all double excitations greater than 0.063240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2716 %
|
||
|
||
Double Excitation Contribution : 5.7284 %
|
||
|
||
||T1||/||T2|| : 4.0567
|
||
|
||
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 | 27 | | 0.684374 |
|
||
| 3 3 | 1 1 | 34 | | -0.684374 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.088181 |
|
||
| 6 6 2 2 | 2 1 1 1 | 30 29 | 3707 | -0.091796 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.088181 |
|
||
| 7 7 3 3 | 2 1 1 1 | 38 37 | 3983 | 0.091796 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.194187
|
||
|
||
Printed all double excitations greater than 0.047868
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6083687222 16.5545550404
|
||
2 0.7171230438 19.5139106714
|
||
3 0.7646006919 20.8058431943
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.712230204401251
|
||
@@ 1 2 -108.603475882747929
|
||
@@ 1 3 -108.555998234680260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8610 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7734 % / 1.3656 %
|
||
|
||
||T1||/||T2|| : 6.7639
|
||
|
||
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 | 14 | | 0.969668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.040914 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.040914 |
|
||
| 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | 0.034250 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.053932 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.053932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.197849
|
||
|
||
|
||
Printed all double excitations greater than 0.029251
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7351 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8827 % / 1.3822 %
|
||
|
||
||T1||/||T2|| : 6.5690
|
||
|
||
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 | 15 | | 0.243222 |
|
||
| 2 2 | 1 1 | 27 | | -0.342905 |
|
||
| 3 3 | 1 1 | 34 | | -0.342905 |
|
||
| 5 5 | 1 1 | 41 | | -0.784845 |
|
||
| 5 5 | 2 1 | 42 | | 0.199636 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | -0.030605 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.042716 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.052937 |
|
||
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | -0.030605 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.042716 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.052937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.197722
|
||
|
||
|
||
Printed all double excitations greater than 0.030099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2562 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7607 % / 0.9831 %
|
||
|
||
||T1||/||T2|| : 7.5063
|
||
|
||
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 | 15 | | 0.235695 |
|
||
| 2 2 | 1 1 | 27 | | 0.595162 |
|
||
| 3 3 | 1 1 | 34 | | 0.595162 |
|
||
| 5 5 | 1 1 | 41 | | -0.403177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 2 1 2 | 29 16 | (-) 3665 | 0.028406 |
|
||
| 7 5 3 1 | 1 2 1 2 | 37 16 | (-) 3925 | 0.028406 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.057212 |
|
||
| 7 6 3 2 | 2 1 1 1 | 38 29 | (+) 3975 | -0.028420 |
|
||
| 7 6 3 2 | 1 2 1 1 | 37 30 | (+) 3939 | -0.028420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.198249
|
||
|
||
|
||
Printed all double excitations greater than 0.026411
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4786248017 13.0240433710
|
||
2 0.6714152240 18.2701376246
|
||
3 0.7531608320 20.4945487714
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.841974124889546
|
||
@@ 2 2 -108.649183702577147
|
||
@@ 2 3 -108.567438094574470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.8965 %
|
||
|
||
Double Excitation Contribution : 12.1035 %
|
||
|
||
||T1||/||T2|| : 2.6948
|
||
|
||
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 | 31 | | 0.923763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.200390 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.162310 |
|
||
| 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.097594 |
|
||
| 8 5 3 1 | 2 12 1 1 | 32 12 | 3398 | -0.080938 |
|
||
| 2 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.071167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
Printed all single excitations greater than 0.187506
|
||
|
||
Printed all double excitations greater than 0.069580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2701 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4820 %
|
||
|
||
Double Excitation Contribution : 3.5180 %
|
||
|
||
||T1||/||T2|| : 5.2369
|
||
|
||
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 | 15 | | 0.979607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.067255 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.047583 |
|
||
| 6 5 1 1 | 6 12 1 2 | 6 26 | 3932 | -0.048720 |
|
||
| 5 5 2 1 | 5 10 1 2 | 21 24 | 3867 | -0.042045 |
|
||
| 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | -0.052234 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
Printed all single excitations greater than 0.196450
|
||
|
||
Printed all double excitations greater than 0.037513
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1140 %
|
||
|
||
Double Excitation Contribution : 6.8860 %
|
||
|
||
||T1||/||T2|| : 3.6772
|
||
|
||
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 | 8 | | -0.953499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.058080 |
|
||
| 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.081023 |
|
||
| 5 5 2 1 | 14 14 1 1 | 30 14 | 3476 | 0.068854 |
|
||
| 5 1 2 5 | 1 4 1 1 | 17 48 | 4823 | 0.060230 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | -0.101222 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.099936 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.192991
|
||
|
||
Printed all double excitations greater than 0.052483
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3937775516 10.7152322492
|
||
2 0.6460791249 17.5807072984
|
||
3 0.7443784711 20.2555685741
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.926821374997928
|
||
@@ 2 2 -108.674519801647037
|
||
@@ 2 3 -108.576220455498259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7152 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4929 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6404 % / 1.8667 %
|
||
|
||
||T1||/||T2|| : 6.2359
|
||
|
||
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 | 31 | | 0.974102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.054961 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.054468 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.072044 |
|
||
| 8 5 3 1 | 2 12 1 1 | 32 12 | (-) 3398 | 0.037386 |
|
||
| 2 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.034790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.197477
|
||
|
||
|
||
Printed all double excitations greater than 0.031668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9640 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3239 % / 0.7122 %
|
||
|
||
||T1||/||T2|| : 9.7735
|
||
|
||
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 | 15 | | 0.976777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.023121 |
|
||
| 6 5 1 1 | 6 12 1 2 | 6 26 | (+) 3932 | -0.021256 |
|
||
| 6 5 1 1 | 6 12 1 2 | 6 26 | (-) 3932 | 0.022979 |
|
||
| 2 5 5 1 | 5 11 1 2 | 38 25 | (-) 3924 | 0.021318 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.198961
|
||
|
||
|
||
Printed all double excitations greater than 0.020357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3754 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7884 % / 1.8362 %
|
||
|
||
||T1||/||T2|| : 6.0910
|
||
|
||
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 | 8 | | -0.968869 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | 0.037047 |
|
||
| 2 1 3 3 | 6 6 1 1 | 19 23 | (+) 2577 | 0.038719 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.043739 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.033890 |
|
||
| 5 5 2 1 | 6 14 1 1 | 22 14 | (-) 3468 | -0.040094 |
|
||
| 5 5 2 1 | 14 14 1 1 | 30 14 | (-) 3476 | -0.032969 |
|
||
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | 0.049335 |
|
||
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.050288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.197358
|
||
|
||
|
||
Printed all double excitations greater than 0.032401
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4786248017 13.0240433710
|
||
2 0.6714152240 18.2701376246
|
||
3 0.7531608320 20.4945487714
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.841974124889546
|
||
@@ 3 2 -108.649183702577147
|
||
@@ 3 3 -108.567438094574456
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.8965 %
|
||
|
||
Double Excitation Contribution : 12.1035 %
|
||
|
||
||T1||/||T2|| : 2.6948
|
||
|
||
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 | 31 | | 0.923763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.162310 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.200390 |
|
||
| 5 5 3 1 | 10 1 1 1 | 29 1 | 2955 | 0.071167 |
|
||
| 5 5 3 1 | 13 12 1 1 | 32 12 | 3398 | -0.080938 |
|
||
| 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.097594 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
Printed all single excitations greater than 0.187506
|
||
|
||
Printed all double excitations greater than 0.069580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2701 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4820 %
|
||
|
||
Double Excitation Contribution : 3.5180 %
|
||
|
||
||T1||/||T2|| : 5.2369
|
||
|
||
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 | 18 | | 0.979607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.067255 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.047583 |
|
||
| 3 5 5 1 | 7 14 1 2 | 40 28 | 4046 | -0.042045 |
|
||
| 7 6 1 2 | 1 2 2 1 | 9 30 | 4095 | -0.048720 |
|
||
| 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | -0.052234 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
Printed all single excitations greater than 0.196450
|
||
|
||
Printed all double excitations greater than 0.037513
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1140 %
|
||
|
||
Double Excitation Contribution : 6.8860 %
|
||
|
||
||T1||/||T2|| : 3.6772
|
||
|
||
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 | 8 | | -0.953499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.058080 |
|
||
| 5 5 3 1 | 3 14 1 1 | 22 14 | 3468 | 0.068854 |
|
||
| 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.081023 |
|
||
| 8 1 2 5 | 1 4 1 1 | 17 48 | 4823 | 0.060230 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | -0.099936 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.101222 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.192991
|
||
|
||
Printed all double excitations greater than 0.052483
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3937775516 10.7152322492
|
||
2 0.6460791249 17.5807072984
|
||
3 0.7443784711 20.2555685741
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.926821374997928
|
||
@@ 3 2 -108.674519801647037
|
||
@@ 3 3 -108.576220455498259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7152 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4929 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6404 % / 1.8667 %
|
||
|
||
||T1||/||T2|| : 6.2359
|
||
|
||
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 | 31 | | 0.974102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.072044 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.054961 |
|
||
| 5 5 3 1 | 10 1 1 1 | 29 1 | (-) 2955 | -0.034790 |
|
||
| 5 5 3 1 | 13 12 1 1 | 32 12 | (-) 3398 | 0.037386 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.054468 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.197477
|
||
|
||
|
||
Printed all double excitations greater than 0.031668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9640 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3239 % / 0.7122 %
|
||
|
||
||T1||/||T2|| : 9.7735
|
||
|
||
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 | 18 | | 0.976777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.023121 |
|
||
| 7 6 1 2 | 1 2 2 1 | 9 30 | (-) 4095 | 0.022979 |
|
||
| 8 6 2 2 | 1 2 1 1 | 17 30 | (-) 4103 | 0.021318 |
|
||
| 8 5 1 2 | 3 8 1 1 | 3 24 | (+) 5784 | 0.021256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.198961
|
||
|
||
|
||
Printed all double excitations greater than 0.020357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3754 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7884 % / 1.8362 %
|
||
|
||
||T1||/||T2|| : 6.0910
|
||
|
||
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 | 8 | | -0.968869 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | 0.037047 |
|
||
| 4 2 1 1 | 3 5 2 2 | 6 12 | (+) 2311 | 0.038719 |
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.033890 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.043739 |
|
||
| 5 5 3 1 | 3 14 1 1 | 22 14 | (-) 3468 | -0.032969 |
|
||
| 5 5 3 1 | 11 14 1 1 | 30 14 | (-) 3476 | -0.040094 |
|
||
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | 0.050288 |
|
||
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.049335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.197358
|
||
|
||
|
||
Printed all double excitations greater than 0.032401
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
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 0.7790446150 21.1988823360
|
||
2 0.7849372981 21.3592303985
|
||
3 1.1534336355 31.3865258151
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.541554311553725
|
||
@@ 4 2 -108.535661628504542
|
||
@@ 4 3 -108.167165291117243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5549 %
|
||
|
||
Double Excitation Contribution : 7.4451 %
|
||
|
||
||T1||/||T2|| : 3.5259
|
||
|
||
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 | 14 | | 0.678139 |
|
||
| 3 2 | 1 1 | 7 | | 0.678089 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.094469 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.055600 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.065921 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.080273 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.094474 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.080278 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.065926 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.055605 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.192411
|
||
|
||
Printed all double excitations greater than 0.054571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3323 %
|
||
|
||
Double Excitation Contribution : 6.6677 %
|
||
|
||
||T1||/||T2|| : 3.7413
|
||
|
||
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 | 14 | | -0.681069 |
|
||
| 3 2 | 1 1 | 7 | | 0.681077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.081419 |
|
||
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.056190 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.059808 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.081419 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.081418 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.081417 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.059808 |
|
||
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | 0.056190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.193217
|
||
|
||
Printed all double excitations greater than 0.051644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.3865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.1350 %
|
||
|
||
Double Excitation Contribution : 81.8650 %
|
||
|
||
||T1||/||T2|| : 0.4707
|
||
|
||
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 | 14 | | 0.106967 |
|
||
| 2 3 | 2 1 | 15 | | 0.279922 |
|
||
| 3 2 | 1 1 | 7 | | 0.106959 |
|
||
| 3 2 | 2 1 | 8 | | 0.279901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.477770 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.422090 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.477799 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.422127 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
Printed all single excitations greater than 0.085170
|
||
|
||
Printed all double excitations greater than 0.180959
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
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 0.7705237110 20.9670167420
|
||
2 0.7849111160 21.3585179492
|
||
3 1.1557120136 31.4485236386
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.550075215607052
|
||
@@ 4 2 -108.535687810534526
|
||
@@ 4 3 -108.164886912956788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2705 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2656 % / 1.4640 %
|
||
|
||
||T1||/||T2|| : 7.5378
|
||
|
||
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 | 14 | | 0.698811 |
|
||
| 3 2 | 1 1 | 7 | | 0.698810 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.040181 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.030239 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.033127 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.040181 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.033127 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.030240 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.198263
|
||
|
||
|
||
Printed all double excitations greater than 0.026302
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9330 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2769 % / 1.7902 %
|
||
|
||
||T1||/||T2|| : 6.8832
|
||
|
||
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 | 14 | | -0.697652 |
|
||
| 3 2 | 1 1 | 7 | | 0.697657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.049079 |
|
||
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.034112 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.034355 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.049079 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.034354 |
|
||
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.034113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.197922
|
||
|
||
|
||
Printed all double excitations greater than 0.028754
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.4485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 48.6962 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1586 % / 51.1452 %
|
||
|
||
||T1||/||T2|| : 0.9743
|
||
|
||
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 | 14 | | 0.143827 |
|
||
| 2 3 | 2 1 | 15 | | 0.455956 |
|
||
| 3 2 | 1 1 | 7 | | 0.143888 |
|
||
| 3 2 | 2 1 | 8 | | 0.456114 |
|
||
| 4 1 | 1 2 | 4 | | 0.158235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.383777 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.326641 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.383625 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.326532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.139565
|
||
|
||
|
||
Printed all double excitations greater than 0.143253
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2977822661 8.1030676537
|
||
2 0.4548089877 12.3759821066
|
||
3 0.6216965590 16.9172239292
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.022816660474078
|
||
@@ 5 2 -108.865789938867451
|
||
@@ 5 3 -108.698902367566106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4670 %
|
||
|
||
Double Excitation Contribution : 2.5330 %
|
||
|
||
||T1||/||T2|| : 6.2032
|
||
|
||
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 | 29 | | 0.692340 |
|
||
| 7 3 | 1 1 | 37 | | -0.692340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.035308 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.035308 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.037348 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.037348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
Printed all single excitations greater than 0.197451
|
||
|
||
Printed all double excitations greater than 0.031831
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9683 %
|
||
|
||
Double Excitation Contribution : 3.0317 %
|
||
|
||
||T1||/||T2|| : 5.6555
|
||
|
||
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 | 15 | | -0.328191 |
|
||
| 5 1 | 2 2 | 16 | | 0.295564 |
|
||
| 6 2 | 1 1 | 29 | | 0.607364 |
|
||
| 7 3 | 1 1 | 37 | | 0.607364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | -0.037736 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | -0.037736 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.036746 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.036746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.196945
|
||
|
||
Printed all double excitations greater than 0.034824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1651 %
|
||
|
||
Double Excitation Contribution : 5.8349 %
|
||
|
||
||T1||/||T2|| : 4.0172
|
||
|
||
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 | 15 | | 0.917144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.054897 |
|
||
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.073260 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.101328 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.101328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9328
|
||
|
||
Printed all single excitations greater than 0.194077
|
||
|
||
Printed all double excitations greater than 0.048311
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1899533861 5.1688945709
|
||
2 0.2332348591 6.3466433623
|
||
3 0.5488507251 14.9349879547
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.130645540484238
|
||
@@ 5 2 -109.087364067466595
|
||
@@ 5 3 -108.771748201469933
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1689 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4415 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1879 % / 0.3705 %
|
||
|
||
||T1||/||T2|| : 13.3441
|
||
|
||
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 | 29 | | 0.692567 |
|
||
| 7 3 | 1 1 | 37 | | 0.692567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004102 |
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003164 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003164 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004102 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006658 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.006217 |
|
||
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003634 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006658 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.006217 |
|
||
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003634 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | -0.006413 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004197 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.011641 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.006446 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004157 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004384 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003610 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003943 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004504 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.013717 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.003610 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003943 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004504 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003538 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003385 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.009041 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.011641 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.011683 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.006446 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.004752 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004157 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009532 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004710 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013717 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.006413 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004197 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004384 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004222 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003389 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004222 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003389 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003129 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005296 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004452 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004452 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009493 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003613 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.009493 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003613 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003282 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003845 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005082 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.007124 |
|
||
| 6 1 1 2 | 8 3 2 1 | 16 17 | (+) 3734 | 0.003227 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.004425 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.009622 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.007978 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003710 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.004351 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.009622 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008076 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003582 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003129 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005296 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.009493 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004452 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003613 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009493 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003613 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003845 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003282 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004452 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.009622 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.004425 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005082 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.007124 |
|
||
| 7 1 1 3 | 2 3 2 1 | 10 20 | (+) 5368 | 0.003227 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008076 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.007978 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003710 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.004351 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.009622 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003582 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.009041 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.011683 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004752 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009532 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004710 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003538 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.199441
|
||
|
||
|
||
Printed all double excitations greater than 0.002989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4084 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1437 % / 0.4479 %
|
||
|
||
||T1||/||T2|| : 12.9626
|
||
|
||
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 | 29 | | -0.695388 |
|
||
| 7 3 | 1 1 | 37 | | 0.695388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.003754 |
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003249 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003249 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003754 |
|
||
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | 0.003164 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.006624 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.006486 |
|
||
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | 0.003630 |
|
||
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.003164 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006624 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.006486 |
|
||
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003630 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | 0.006614 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.004217 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010012 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013711 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.005059 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003102 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.011378 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.003124 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005353 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004242 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.003453 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004109 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004717 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.014038 |
|
||
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003109 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.003972 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.004066 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.003453 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004109 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004717 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.003972 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.004066 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.011093 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.010012 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.007656 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013711 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004421 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.005059 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.011378 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003183 |
|
||
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.003124 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005353 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.014038 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.006614 |
|
||
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004217 |
|
||
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003109 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004242 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003102 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003888 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003327 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003888 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003327 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003159 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.005276 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003107 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.004083 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.009447 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003626 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.003443 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003398 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004011 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | -0.005093 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.007362 |
|
||
| 6 1 1 2 | 8 3 2 1 | 16 17 | (+) 3734 | -0.003197 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | -0.004625 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003867 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.009299 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.004226 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.008911 |
|
||
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.003961 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003822 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.004801 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.003090 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003945 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003537 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003159 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005276 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.003443 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004083 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003107 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009447 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003626 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004011 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003398 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003945 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.004625 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005093 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.007362 |
|
||
| 7 1 1 3 | 2 3 2 1 | 10 20 | (+) 5368 | 0.003197 |
|
||
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.003961 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003867 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.004226 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008911 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003822 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.004801 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.003090 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.009299 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003537 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004955 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.004755 |
|
||
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.003667 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004809 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.004893 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004955 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.004755 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.011093 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.007656 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004421 |
|
||
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003183 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.003667 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004809 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.004893 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.199408
|
||
|
||
|
||
Printed all double excitations greater than 0.003077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3361 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5563 % / 1.1076 %
|
||
|
||
||T1||/||T2|| : 7.6876
|
||
|
||
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 | 15 | | 0.914781 |
|
||
| 5 1 | 2 2 | 16 | | -0.327801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.047047 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.047047 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.036532 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.036532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.198329
|
||
|
||
|
||
Printed all double excitations greater than 0.025799
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2634668332 7.1692972240
|
||
2 0.6283724168 17.0988832594
|
||
3 0.8105408079 22.0559373417
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.057132093402586
|
||
@@ 6 2 -108.692226509812841
|
||
@@ 6 3 -108.510058118669605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1693 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5306 %
|
||
|
||
Double Excitation Contribution : 5.4694 %
|
||
|
||
||T1||/||T2|| : 4.1573
|
||
|
||
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 | 9 | | 0.962091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.067534 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.123880 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.101920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.194454
|
||
|
||
Printed all double excitations greater than 0.046774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1244 %
|
||
|
||
Double Excitation Contribution : 2.8756 %
|
||
|
||
||T1||/||T2|| : 5.8117
|
||
|
||
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 | 17 | | 0.925300 |
|
||
| 5 2 | 2 1 | 18 | | -0.277982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.035322 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.041020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.197103
|
||
|
||
Printed all double excitations greater than 0.033915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8763 %
|
||
|
||
Double Excitation Contribution : 5.1237 %
|
||
|
||
||T1||/||T2|| : 4.3031
|
||
|
||
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 | 17 | | 0.283971 |
|
||
| 5 2 | 2 1 | 18 | | 0.912894 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 1 11 2 1 | 15 25 | 1383 | -0.078429 |
|
||
| 5 1 1 2 | 2 11 2 1 | 16 25 | 1384 | 0.056026 |
|
||
| 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | -0.091037 |
|
||
| 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | 0.051964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.194809
|
||
|
||
Printed all double excitations greater than 0.045271
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2238845339 6.0922080709
|
||
2 0.5841055853 15.8943215003
|
||
3 0.7897027596 21.4889052031
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.096714392663728
|
||
@@ 6 2 -108.736493341289702
|
||
@@ 6 3 -108.530896166973491
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5500 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4478 % / 1.0022 %
|
||
|
||
||T1||/||T2|| : 8.2440
|
||
|
||
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 | 9 | | 0.981080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.025774 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.038595 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.049902 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.038487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198545
|
||
|
||
|
||
Printed all double excitations greater than 0.024084
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2740 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1806 % / 0.5453 %
|
||
|
||
||T1||/||T2|| : 11.6940
|
||
|
||
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 | 17 | | 0.890014 |
|
||
| 5 2 | 2 1 | 18 | | -0.357058 |
|
||
| 5 2 | 3 1 | 19 | | 0.218399 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.004279 |
|
||
| 5 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003421 |
|
||
| 5 2 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.006677 |
|
||
| 5 2 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008278 |
|
||
| 5 2 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003638 |
|
||
| 5 2 1 1 | 8 1 2 1 | 22 1 | (-) 22 | 0.003706 |
|
||
| 5 2 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008278 |
|
||
| 5 2 1 1 | 12 2 1 1 | 12 2 | (-) 69 | 0.003889 |
|
||
| 5 2 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.003736 |
|
||
| 5 2 1 1 | 14 3 2 2 | 28 10 | (-) 541 | -0.003418 |
|
||
| 5 2 1 1 | 5 4 2 2 | 19 11 | (-) 589 | -0.006584 |
|
||
| 5 2 1 1 | 6 4 2 2 | 20 11 | (-) 590 | 0.004914 |
|
||
| 5 2 1 1 | 2 6 2 2 | 16 13 | (-) 700 | 0.003836 |
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.005044 |
|
||
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.012278 |
|
||
| 6 2 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.003898 |
|
||
| 6 2 2 1 | 7 3 1 2 | 35 10 | (-) 548 | 0.005576 |
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.006045 |
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.010313 |
|
||
| 5 1 1 2 | 1 6 1 1 | 1 20 | (-) 1084 | -0.006604 |
|
||
| 5 1 1 2 | 3 6 1 1 | 3 20 | (-) 1086 | -0.004427 |
|
||
| 5 1 1 2 | 9 6 1 1 | 9 20 | (-) 1092 | -0.003685 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.015671 |
|
||
| 5 1 1 2 | 13 6 1 1 | 13 20 | (+) 1096 | 0.003428 |
|
||
| 5 1 1 2 | 13 6 1 1 | 13 20 | (-) 1096 | 0.004717 |
|
||
| 5 1 1 2 | 14 6 1 1 | 14 20 | (+) 1097 | 0.004172 |
|
||
| 5 1 1 2 | 14 6 2 1 | 28 20 | (+) 1111 | -0.003524 |
|
||
| 5 1 1 2 | 9 7 1 1 | 9 21 | (-) 1149 | 0.003824 |
|
||
| 5 1 1 2 | 14 7 2 1 | 28 21 | (-) 1168 | 0.003613 |
|
||
| 5 1 1 2 | 1 11 2 1 | 15 25 | (+) 1383 | -0.007012 |
|
||
| 5 1 1 2 | 1 11 2 1 | 15 25 | (-) 1383 | -0.007896 |
|
||
| 5 1 1 2 | 2 11 2 1 | 16 25 | (+) 1384 | 0.006839 |
|
||
| 5 1 1 2 | 2 11 2 1 | 16 25 | (-) 1384 | 0.009258 |
|
||
| 5 1 1 2 | 3 11 2 1 | 17 25 | (+) 1385 | -0.004537 |
|
||
| 5 1 1 2 | 4 11 2 1 | 18 25 | (-) 1386 | 0.003890 |
|
||
| 5 1 1 2 | 5 11 2 1 | 19 25 | (+) 1387 | 0.009405 |
|
||
| 5 1 1 2 | 5 11 2 1 | 19 25 | (-) 1387 | 0.011141 |
|
||
| 5 1 1 2 | 6 11 2 1 | 20 25 | (+) 1388 | -0.006805 |
|
||
| 5 1 1 2 | 6 11 2 1 | 20 25 | (-) 1388 | -0.006229 |
|
||
| 5 1 1 2 | 8 11 2 1 | 22 25 | (+) 1390 | -0.004136 |
|
||
| 5 1 1 2 | 8 11 2 1 | 22 25 | (-) 1390 | -0.005755 |
|
||
| 6 1 2 2 | 3 7 1 1 | 31 21 | (-) 1171 | 0.006446 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.008017 |
|
||
| 7 1 3 2 | 4 5 1 1 | 40 19 | (-) 1066 | 0.004116 |
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (+) 1072 | 0.006157 |
|
||
| 1 1 5 2 | 3 5 1 1 | 47 19 | (+) 1073 | 0.005411 |
|
||
| 1 1 5 2 | 9 5 1 1 | 53 19 | (-) 1079 | -0.006921 |
|
||
| 1 1 5 2 | 10 5 1 1 | 54 19 | (-) 1080 | 0.007560 |
|
||
| 1 1 5 2 | 13 5 1 1 | 57 19 | (-) 1083 | 0.009665 |
|
||
| 1 1 5 2 | 3 6 1 1 | 47 20 | (-) 1130 | 0.003807 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | 0.010198 |
|
||
| 1 1 5 2 | 11 11 1 1 | 55 25 | (+) 1423 | 0.003784 |
|
||
| 1 1 5 2 | 13 11 1 1 | 57 25 | (-) 1425 | -0.004164 |
|
||
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.008268 |
|
||
| 6 1 1 1 | 7 3 2 1 | 15 3 | (-) 2261 | -0.004032 |
|
||
| 6 1 1 1 | 2 10 1 2 | 2 23 | (-) 3048 | -0.005632 |
|
||
| 6 1 1 1 | 3 10 1 2 | 3 23 | (+) 3049 | 0.003542 |
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.014095 |
|
||
| 6 1 1 1 | 4 10 2 2 | 12 23 | (-) 3058 | 0.005566 |
|
||
| 6 1 1 1 | 4 11 2 2 | 12 24 | (+) 3098 | -0.005041 |
|
||
| 6 1 1 1 | 4 11 2 2 | 12 24 | (-) 3098 | 0.004079 |
|
||
| 6 1 1 1 | 5 11 2 2 | 13 24 | (+) 3099 | 0.009102 |
|
||
| 6 1 1 1 | 5 11 2 2 | 13 24 | (-) 3099 | -0.006925 |
|
||
| 6 1 1 1 | 8 11 2 2 | 16 24 | (+) 3102 | 0.008221 |
|
||
| 6 1 1 1 | 3 12 1 2 | 3 25 | (+) 3129 | -0.003487 |
|
||
| 6 1 1 1 | 5 12 2 2 | 13 25 | (-) 3139 | -0.003453 |
|
||
| 6 1 1 1 | 6 13 1 2 | 6 26 | (-) 3172 | -0.008984 |
|
||
| 6 1 1 1 | 5 13 2 2 | 13 26 | (-) 3179 | -0.009103 |
|
||
| 6 1 1 1 | 7 13 2 2 | 15 26 | (-) 3181 | -0.003707 |
|
||
| 5 1 2 1 | 11 1 1 1 | 27 1 | (-) 2193 | -0.004489 |
|
||
| 5 1 2 1 | 12 1 1 1 | 28 1 | (-) 2194 | -0.003815 |
|
||
| 5 1 2 1 | 5 2 1 2 | 21 15 | (-) 2747 | 0.003450 |
|
||
| 5 1 2 1 | 9 9 1 2 | 25 22 | (+) 3031 | -0.004820 |
|
||
| 5 1 2 1 | 10 9 1 2 | 26 22 | (+) 3032 | -0.003864 |
|
||
| 5 1 2 1 | 11 9 1 2 | 27 22 | (+) 3033 | 0.004972 |
|
||
| 5 1 2 1 | 11 9 1 2 | 27 22 | (-) 3033 | 0.003732 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.009029 |
|
||
| 5 1 2 1 | 3 10 1 2 | 19 23 | (-) 3065 | 0.003425 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.006905 |
|
||
| 5 1 2 1 | 10 10 1 2 | 26 23 | (+) 3072 | 0.004057 |
|
||
| 5 1 2 1 | 11 10 1 2 | 27 23 | (+) 3073 | -0.008098 |
|
||
| 5 1 2 1 | 13 10 1 2 | 29 23 | (-) 3075 | 0.004905 |
|
||
| 5 1 2 1 | 14 10 1 2 | 30 23 | (+) 3076 | -0.003803 |
|
||
| 5 1 2 1 | 3 11 1 2 | 19 24 | (+) 3105 | -0.003666 |
|
||
| 5 1 2 1 | 9 11 1 2 | 25 24 | (-) 3111 | 0.004923 |
|
||
| 5 1 2 1 | 10 12 1 2 | 26 25 | (+) 3152 | 0.003429 |
|
||
| 5 1 2 1 | 11 12 1 2 | 27 25 | (+) 3153 | -0.008041 |
|
||
| 5 1 2 1 | 11 12 1 2 | 27 25 | (-) 3153 | 0.008440 |
|
||
| 5 1 2 1 | 14 12 1 2 | 30 25 | (+) 3156 | -0.005739 |
|
||
| 5 1 2 1 | 1 13 1 2 | 17 26 | (+) 3183 | 0.003708 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.011408 |
|
||
| 8 1 3 1 | 2 11 1 2 | 32 24 | (-) 3118 | 0.008249 |
|
||
| 2 1 5 1 | 1 12 1 1 | 34 12 | (-) 2640 | -0.004867 |
|
||
| 2 1 5 1 | 5 9 1 2 | 38 22 | (-) 3044 | 0.005616 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | -0.012193 |
|
||
| 2 1 5 1 | 6 10 1 2 | 39 23 | (-) 3085 | 0.003532 |
|
||
| 2 1 5 1 | 6 11 1 2 | 39 24 | (-) 3125 | 0.006830 |
|
||
| 2 1 5 1 | 6 12 1 2 | 39 25 | (-) 3165 | -0.006594 |
|
||
| 6 2 1 2 | 7 2 2 1 | 15 28 | (-) 3261 | -0.003537 |
|
||
| 6 2 1 2 | 1 4 1 1 | 1 30 | (-) 3327 | -0.003835 |
|
||
| 6 2 1 2 | 8 4 1 1 | 8 30 | (-) 3334 | -0.004372 |
|
||
| 5 2 2 2 | 11 1 1 1 | 27 27 | (-) 3233 | -0.004829 |
|
||
| 5 2 2 2 | 13 3 1 1 | 29 29 | (-) 3315 | 0.003805 |
|
||
| 5 5 2 5 | 5 2 1 1 | 21 42 | (-) 3827 | 0.004829 |
|
||
| 2 5 5 5 | 4 7 1 1 | 37 47 | (-) 4043 | 0.004657 |
|
||
| 7 4 1 1 | 7 1 1 1 | 7 1 | (-) 4333 | -0.004098 |
|
||
| 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.010586 |
|
||
| 7 3 1 2 | 4 6 1 1 | 4 12 | (-) 4770 | 0.004070 |
|
||
| 7 3 1 2 | 5 6 1 1 | 5 12 | (+) 4771 | 0.003599 |
|
||
| 7 3 1 2 | 2 7 2 1 | 10 13 | (+) 4816 | -0.007198 |
|
||
| 5 3 3 2 | 8 6 1 1 | 27 12 | (+) 4793 | 0.006094 |
|
||
| 3 3 5 2 | 5 5 1 1 | 38 11 | (+) 4764 | -0.004972 |
|
||
| 3 3 5 2 | 5 5 1 1 | 38 11 | (-) 4764 | -0.003732 |
|
||
| 3 2 5 3 | 6 1 1 1 | 39 14 | (+) 4885 | -0.003923 |
|
||
| 8 3 1 1 | 1 3 2 2 | 4 10 | (-) 5475 | 0.003838 |
|
||
| 8 3 1 1 | 3 5 2 2 | 6 12 | (-) 5527 | 0.003631 |
|
||
| 7 3 2 1 | 5 3 1 2 | 11 10 | (+) 5482 | 0.003546 |
|
||
| 7 3 2 1 | 6 3 1 2 | 12 10 | (+) 5483 | 0.005173 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.012182 |
|
||
| 7 3 2 1 | 4 4 1 2 | 10 11 | (+) 5506 | 0.004336 |
|
||
| 7 3 2 1 | 4 4 1 2 | 10 11 | (-) 5506 | 0.004738 |
|
||
| 7 3 2 1 | 5 4 1 2 | 11 11 | (+) 5507 | 0.004355 |
|
||
| 7 3 2 1 | 5 5 1 2 | 11 12 | (-) 5532 | 0.004487 |
|
||
| 7 3 2 1 | 7 6 1 2 | 13 13 | (-) 5559 | 0.003956 |
|
||
| 7 3 2 1 | 4 7 1 2 | 10 14 | (-) 5581 | 0.006498 |
|
||
| 6 3 3 1 | 4 3 1 2 | 18 10 | (-) 5489 | -0.003976 |
|
||
| 6 3 3 1 | 8 5 1 2 | 22 12 | (-) 5543 | 0.009148 |
|
||
| 4 3 5 1 | 1 3 1 2 | 23 10 | (-) 5494 | -0.006090 |
|
||
| 4 3 5 1 | 3 4 1 2 | 25 11 | (+) 5521 | -0.003459 |
|
||
| 4 3 5 1 | 3 4 1 2 | 25 11 | (-) 5521 | 0.003814 |
|
||
| 4 3 5 1 | 2 6 1 2 | 24 13 | (-) 5570 | 0.003756 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.004527 |
|
||
| 7 1 2 3 | 4 7 1 1 | 10 24 | (+) 5831 | 0.003784 |
|
||
| 6 1 3 3 | 8 5 1 1 | 22 22 | (+) 5793 | -0.004537 |
|
||
| 6 1 3 3 | 8 5 1 1 | 22 22 | (-) 5793 | 0.004234 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.199273
|
||
|
||
|
||
Printed all double excitations greater than 0.003408
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2513 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4881 % / 1.2605 %
|
||
|
||
||T1||/||T2|| : 7.4958
|
||
|
||
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 | 17 | | 0.388887 |
|
||
| 5 2 | 2 1 | 18 | | 0.808189 |
|
||
| 6 1 | 1 1 | 1 | | 0.316470 |
|
||
| 6 1 | 2 2 | 10 | | 0.226584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 1 11 2 1 | 15 25 | (+) 1383 | -0.031469 |
|
||
| 5 1 1 2 | 1 11 2 1 | 15 25 | (-) 1383 | -0.036948 |
|
||
| 5 1 1 2 | 2 11 2 1 | 16 25 | (+) 1384 | 0.028220 |
|
||
| 5 1 1 2 | 2 11 2 1 | 16 25 | (-) 1384 | 0.027807 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.029355 |
|
||
| 1 1 5 2 | 9 5 1 1 | 53 19 | (-) 1079 | -0.031777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.198244
|
||
|
||
|
||
Printed all double excitations greater than 0.026447
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 20
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2634668332 7.1692972240
|
||
2 0.6283724168 17.0988832594
|
||
3 0.8105408079 22.0559373417
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.057132093402586
|
||
@@ 7 2 -108.692226509812841
|
||
@@ 7 3 -108.510058118669590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1693 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5306 %
|
||
|
||
Double Excitation Contribution : 5.4694 %
|
||
|
||
||T1||/||T2|| : 4.1573
|
||
|
||
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 | 9 | | 0.962091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.067534 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.101920 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.123880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.194454
|
||
|
||
Printed all double excitations greater than 0.046774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1244 %
|
||
|
||
Double Excitation Contribution : 2.8756 %
|
||
|
||
||T1||/||T2|| : 5.8117
|
||
|
||
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 | 20 | | 0.925300 |
|
||
| 5 3 | 2 1 | 21 | | -0.277982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.035322 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.041020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.197103
|
||
|
||
Printed all double excitations greater than 0.033915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8763 %
|
||
|
||
Double Excitation Contribution : 5.1237 %
|
||
|
||
||T1||/||T2|| : 4.3031
|
||
|
||
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 | 20 | | 0.283971 |
|
||
| 5 3 | 2 1 | 21 | | 0.912894 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | -0.091037 |
|
||
| 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | 0.051964 |
|
||
| 1 1 5 3 | 12 2 1 1 | 56 19 | 1082 | -0.078429 |
|
||
| 1 1 5 3 | 13 2 1 1 | 57 19 | 1083 | 0.056026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.194809
|
||
|
||
Printed all double excitations greater than 0.045271
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 20
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2238845339 6.0922080709
|
||
2 0.5841055853 15.8943215003
|
||
3 0.7897027596 21.4889052031
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.096714392663728
|
||
@@ 7 2 -108.736493341289687
|
||
@@ 7 3 -108.530896166973491
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5500 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4478 % / 1.0022 %
|
||
|
||
||T1||/||T2|| : 8.2440
|
||
|
||
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 | 9 | | 0.981080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.025774 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.038487 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.049902 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.038595 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198545
|
||
|
||
|
||
Printed all double excitations greater than 0.024084
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2740 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1806 % / 0.5453 %
|
||
|
||
||T1||/||T2|| : 11.6940
|
||
|
||
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 | 20 | | 0.890014 |
|
||
| 5 3 | 2 1 | 21 | | -0.357058 |
|
||
| 5 3 | 3 1 | 22 | | 0.218399 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.004279 |
|
||
| 5 3 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003421 |
|
||
| 5 3 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.006677 |
|
||
| 5 3 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.008278 |
|
||
| 5 3 1 1 | 6 1 2 1 | 20 1 | (-) 20 | -0.008278 |
|
||
| 5 3 1 1 | 8 1 2 1 | 22 1 | (-) 22 | -0.003638 |
|
||
| 5 3 1 1 | 11 1 2 1 | 25 1 | (-) 25 | 0.003706 |
|
||
| 5 3 1 1 | 12 2 1 1 | 12 2 | (-) 69 | 0.003889 |
|
||
| 5 3 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.003736 |
|
||
| 5 3 1 1 | 14 3 2 2 | 28 10 | (-) 541 | -0.003418 |
|
||
| 5 3 1 1 | 8 4 2 2 | 22 11 | (-) 592 | -0.006584 |
|
||
| 5 3 1 1 | 9 4 2 2 | 23 11 | (-) 593 | 0.004914 |
|
||
| 5 3 1 1 | 5 6 2 2 | 19 13 | (-) 703 | 0.003836 |
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.005044 |
|
||
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.012278 |
|
||
| 6 3 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.003898 |
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.006045 |
|
||
| 7 3 3 1 | 2 3 1 2 | 38 10 | (-) 551 | 0.005576 |
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.010313 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 20 | (-) 1085 | 0.003890 |
|
||
| 5 1 1 3 | 3 3 1 1 | 3 20 | (-) 1086 | 0.011141 |
|
||
| 5 1 1 3 | 4 3 1 1 | 4 20 | (-) 1087 | -0.006229 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 20 | (-) 1089 | -0.005755 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.008017 |
|
||
| 5 1 1 3 | 2 8 1 1 | 2 25 | (-) 1370 | 0.004116 |
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (+) 1376 | 0.006157 |
|
||
| 5 1 1 3 | 9 8 1 1 | 9 25 | (+) 1377 | 0.005411 |
|
||
| 5 1 1 3 | 1 8 2 1 | 15 25 | (+) 1383 | 0.004537 |
|
||
| 5 1 1 3 | 1 8 2 1 | 15 25 | (-) 1383 | -0.003685 |
|
||
| 5 1 1 3 | 4 8 2 1 | 18 25 | (-) 1386 | -0.006921 |
|
||
| 5 1 1 3 | 5 8 2 1 | 19 25 | (-) 1387 | 0.007560 |
|
||
| 5 1 1 3 | 8 8 2 1 | 22 25 | (-) 1390 | 0.009665 |
|
||
| 5 1 1 3 | 9 8 2 1 | 23 25 | (-) 1391 | -0.006604 |
|
||
| 5 1 1 3 | 11 8 2 1 | 25 25 | (-) 1393 | -0.004427 |
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | 0.010198 |
|
||
| 5 1 1 3 | 14 9 2 1 | 28 26 | (-) 1453 | 0.003824 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.015671 |
|
||
| 6 1 2 3 | 4 8 1 1 | 32 25 | (+) 1400 | 0.003428 |
|
||
| 6 1 2 3 | 4 8 1 1 | 32 25 | (-) 1400 | 0.004717 |
|
||
| 6 1 2 3 | 5 8 1 1 | 33 25 | (+) 1401 | 0.004172 |
|
||
| 6 1 2 3 | 6 9 1 1 | 34 26 | (-) 1459 | 0.003613 |
|
||
| 7 1 3 3 | 5 3 1 1 | 41 20 | (-) 1124 | -0.004164 |
|
||
| 1 1 5 3 | 12 2 1 1 | 56 19 | (-) 1082 | -0.007896 |
|
||
| 1 1 5 3 | 13 2 1 1 | 57 19 | (-) 1083 | 0.009258 |
|
||
| 1 1 5 3 | 3 8 1 1 | 47 25 | (+) 1415 | -0.003524 |
|
||
| 1 1 5 3 | 9 8 1 1 | 53 25 | (+) 1421 | -0.003784 |
|
||
| 1 1 5 3 | 9 8 1 1 | 53 25 | (-) 1421 | 0.003807 |
|
||
| 1 1 5 3 | 6 9 1 1 | 50 26 | (-) 1475 | 0.006446 |
|
||
| 6 4 1 1 | 6 1 2 1 | 14 1 | (-) 2180 | -0.004098 |
|
||
| 6 3 1 2 | 1 4 2 1 | 9 10 | (+) 2535 | -0.004972 |
|
||
| 6 3 1 2 | 1 4 2 1 | 9 10 | (-) 2535 | -0.003732 |
|
||
| 5 3 2 2 | 6 4 1 1 | 22 10 | (-) 2548 | 0.004070 |
|
||
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.008268 |
|
||
| 7 1 1 1 | 7 3 2 1 | 15 3 | (-) 3181 | -0.004032 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.011408 |
|
||
| 5 1 3 1 | 2 2 1 2 | 21 15 | (-) 3667 | 0.003450 |
|
||
| 5 1 3 1 | 6 10 1 2 | 25 23 | (-) 3991 | 0.004829 |
|
||
| 5 1 3 1 | 8 13 1 2 | 27 26 | (+) 4113 | -0.004820 |
|
||
| 5 1 3 1 | 9 13 1 2 | 28 26 | (+) 4114 | -0.003864 |
|
||
| 5 1 3 1 | 10 13 1 2 | 29 26 | (+) 4115 | -0.004972 |
|
||
| 5 1 3 1 | 10 13 1 2 | 29 26 | (-) 4115 | -0.003732 |
|
||
| 3 1 5 1 | 1 1 1 1 | 34 1 | (-) 3120 | -0.004489 |
|
||
| 3 1 5 1 | 2 1 1 1 | 35 1 | (-) 3121 | -0.003815 |
|
||
| 3 1 5 1 | 1 12 1 1 | 34 12 | (-) 3560 | -0.004867 |
|
||
| 3 1 5 1 | 7 13 1 2 | 40 26 | (-) 4126 | 0.005616 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | -0.012193 |
|
||
| 7 2 1 2 | 4 1 1 1 | 4 27 | (-) 4130 | -0.005632 |
|
||
| 7 2 1 2 | 5 1 1 1 | 5 27 | (+) 4131 | 0.003542 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.010586 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.009029 |
|
||
| 7 2 1 2 | 6 1 2 1 | 14 27 | (+) 4140 | -0.003599 |
|
||
| 7 2 1 2 | 6 1 2 1 | 14 27 | (-) 4140 | 0.003425 |
|
||
| 7 2 1 2 | 1 2 1 1 | 1 28 | (-) 4167 | 0.003532 |
|
||
| 7 2 1 2 | 6 2 2 1 | 14 28 | (+) 4180 | -0.005041 |
|
||
| 7 2 1 2 | 6 2 2 1 | 14 28 | (-) 4180 | 0.004079 |
|
||
| 7 2 1 2 | 7 2 2 1 | 15 28 | (+) 4181 | 0.009102 |
|
||
| 7 2 1 2 | 7 2 2 1 | 15 28 | (-) 4181 | -0.006925 |
|
||
| 7 2 1 2 | 1 3 1 1 | 1 29 | (-) 4207 | 0.006830 |
|
||
| 7 2 1 2 | 5 3 1 1 | 5 29 | (+) 4211 | -0.003487 |
|
||
| 7 2 1 2 | 7 3 2 1 | 15 29 | (-) 4221 | -0.003453 |
|
||
| 7 2 1 2 | 1 4 1 1 | 1 30 | (+) 4247 | 0.007198 |
|
||
| 7 2 1 2 | 1 4 1 1 | 1 30 | (-) 4247 | -0.008984 |
|
||
| 7 2 1 2 | 8 4 1 1 | 8 30 | (-) 4254 | -0.006594 |
|
||
| 7 2 1 2 | 7 4 2 1 | 15 30 | (-) 4261 | -0.009103 |
|
||
| 8 2 2 2 | 2 2 1 1 | 18 28 | (+) 4184 | 0.008221 |
|
||
| 8 2 2 2 | 1 4 1 1 | 17 30 | (-) 4263 | -0.003707 |
|
||
| 8 2 2 2 | 3 4 1 1 | 19 30 | (+) 4265 | 0.003708 |
|
||
| 8 2 2 2 | 1 6 1 1 | 17 32 | (-) 4343 | -0.003537 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.014095 |
|
||
| 5 2 3 2 | 2 1 1 1 | 21 27 | (-) 4147 | 0.005566 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.006905 |
|
||
| 5 2 3 2 | 9 1 1 1 | 28 27 | (+) 4154 | 0.004057 |
|
||
| 5 2 3 2 | 10 1 1 1 | 29 27 | (+) 4155 | -0.008098 |
|
||
| 5 2 3 2 | 12 1 1 1 | 31 27 | (-) 4157 | 0.004905 |
|
||
| 5 2 3 2 | 13 1 1 1 | 32 27 | (+) 4158 | -0.003803 |
|
||
| 5 2 3 2 | 2 2 1 1 | 21 28 | (+) 4187 | -0.003666 |
|
||
| 5 2 3 2 | 8 2 1 1 | 27 28 | (+) 4193 | -0.006094 |
|
||
| 5 2 3 2 | 8 2 1 1 | 27 28 | (-) 4193 | 0.008249 |
|
||
| 5 2 3 2 | 9 3 1 1 | 28 29 | (+) 4234 | 0.003429 |
|
||
| 5 2 3 2 | 10 3 1 1 | 29 29 | (+) 4235 | -0.008041 |
|
||
| 5 2 3 2 | 10 3 1 1 | 29 29 | (-) 4235 | 0.008440 |
|
||
| 5 2 3 2 | 13 3 1 1 | 32 29 | (+) 4238 | -0.005739 |
|
||
| 5 2 3 2 | 10 5 1 1 | 29 31 | (-) 4315 | 0.004829 |
|
||
| 5 2 3 2 | 12 7 1 1 | 31 33 | (-) 4397 | 0.003805 |
|
||
| 3 2 5 2 | 1 2 1 1 | 34 28 | (-) 4200 | 0.004923 |
|
||
| 7 3 1 3 | 3 1 1 1 | 3 34 | (+) 4409 | 0.003923 |
|
||
| 7 3 1 3 | 3 1 1 1 | 3 34 | (-) 4409 | -0.004372 |
|
||
| 7 3 1 3 | 2 1 2 1 | 10 34 | (-) 4416 | -0.003835 |
|
||
| 3 5 5 5 | 4 7 1 1 | 37 47 | (-) 4963 | 0.004657 |
|
||
| 8 2 1 1 | 3 4 2 2 | 6 11 | (-) 5502 | 0.004234 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.004527 |
|
||
| 8 1 1 2 | 1 9 1 1 | 1 23 | (+) 5797 | -0.009405 |
|
||
| 8 1 1 2 | 2 9 1 1 | 2 23 | (+) 5798 | 0.006805 |
|
||
| 8 1 1 2 | 1 9 2 1 | 4 23 | (+) 5800 | 0.004136 |
|
||
| 8 1 1 2 | 1 10 2 1 | 4 24 | (+) 5825 | -0.003459 |
|
||
| 8 1 1 2 | 1 10 2 1 | 4 24 | (-) 5825 | 0.003814 |
|
||
| 8 1 1 2 | 1 11 1 1 | 1 25 | (-) 5847 | 0.009148 |
|
||
| 7 1 2 2 | 2 8 1 1 | 8 22 | (-) 5779 | 0.003838 |
|
||
| 7 1 2 2 | 4 9 1 1 | 10 23 | (-) 5806 | -0.003976 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.012182 |
|
||
| 7 1 2 2 | 8 9 1 1 | 14 23 | (+) 5810 | 0.004336 |
|
||
| 7 1 2 2 | 8 9 1 1 | 14 23 | (-) 5810 | 0.004738 |
|
||
| 7 1 2 2 | 6 10 1 1 | 12 24 | (+) 5833 | 0.003784 |
|
||
| 7 1 2 2 | 6 10 1 1 | 12 24 | (-) 5833 | -0.004487 |
|
||
| 7 1 2 2 | 8 12 1 1 | 14 26 | (-) 5885 | 0.006498 |
|
||
| 6 1 3 2 | 1 8 1 1 | 15 22 | (+) 5786 | 0.003546 |
|
||
| 6 1 3 2 | 2 8 1 1 | 16 22 | (+) 5787 | 0.005173 |
|
||
| 6 1 3 2 | 8 8 1 1 | 22 22 | (+) 5793 | 0.007012 |
|
||
| 6 1 3 2 | 1 9 1 1 | 15 23 | (+) 5811 | 0.004355 |
|
||
| 6 1 3 2 | 3 11 1 1 | 17 25 | (-) 5863 | 0.003956 |
|
||
| 4 1 5 2 | 1 8 1 1 | 23 22 | (+) 5794 | -0.006839 |
|
||
| 4 1 5 2 | 2 8 1 1 | 24 22 | (+) 5795 | -0.004537 |
|
||
| 4 1 5 2 | 2 8 1 1 | 24 22 | (-) 5795 | 0.006090 |
|
||
| 4 1 5 2 | 1 10 1 1 | 23 24 | (-) 5844 | 0.003631 |
|
||
| 4 1 5 2 | 3 11 1 1 | 25 25 | (-) 5871 | -0.003756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.199273
|
||
|
||
|
||
Printed all double excitations greater than 0.003408
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2513 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4881 % / 1.2605 %
|
||
|
||
||T1||/||T2|| : 7.4958
|
||
|
||
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 | 20 | | 0.388887 |
|
||
| 5 3 | 2 1 | 21 | | 0.808189 |
|
||
| 7 1 | 1 1 | 1 | | 0.316470 |
|
||
| 7 1 | 2 2 | 10 | | 0.226584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.029355 |
|
||
| 5 1 1 3 | 4 8 2 1 | 18 25 | (-) 1386 | -0.031777 |
|
||
| 1 1 5 3 | 12 2 1 1 | 56 19 | (-) 1082 | -0.036948 |
|
||
| 1 1 5 3 | 13 2 1 1 | 57 19 | (-) 1083 | 0.027807 |
|
||
| 6 1 3 2 | 8 8 1 1 | 22 22 | (+) 5793 | 0.031469 |
|
||
| 4 1 5 2 | 1 8 1 1 | 23 22 | (+) 5794 | -0.028220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.198244
|
||
|
||
|
||
Printed all double excitations greater than 0.026447
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2728068248 7.4234513245
|
||
2 0.2977823788 8.1030707202
|
||
3 0.9110490104 24.7909046563
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.047792101783401
|
||
@@ 8 2 -109.022816547785666
|
||
@@ 8 3 -108.409549916166114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8943 %
|
||
|
||
Double Excitation Contribution : 2.1057 %
|
||
|
||
||T1||/||T2|| : 6.8184
|
||
|
||
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 | 15 | | -0.692438 |
|
||
| 7 2 | 1 1 | 7 | | 0.692445 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.007525 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.007525 |
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.006514 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.006515 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.006494 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.006494 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.013237 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.013192 |
|
||
| 5 3 1 2 | 12 1 1 1 | 12 7 | 354 | -0.007205 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.013236 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.013192 |
|
||
| 5 3 1 2 | 5 1 2 1 | 19 7 | 361 | 0.007204 |
|
||
| 5 3 1 2 | 8 2 2 1 | 22 8 | 421 | -0.005894 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.009628 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.025777 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.020374 |
|
||
| 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.009048 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.007363 |
|
||
| 6 3 2 2 | 1 2 1 1 | 29 8 | 428 | 0.005894 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.022424 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.024540 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.010003 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.007363 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.009928 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.012765 |
|
||
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.006238 |
|
||
| 1 3 5 2 | 5 6 1 1 | 49 12 | 676 | -0.006391 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.012090 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.006923 |
|
||
| 1 3 5 2 | 12 6 1 1 | 56 12 | 683 | 0.006560 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.012090 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.006924 |
|
||
| 5 2 1 3 | 5 3 1 1 | 5 16 | 860 | -0.006561 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.012764 |
|
||
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.006238 |
|
||
| 5 2 1 3 | 12 3 1 1 | 12 16 | 867 | 0.006391 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.006782 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.009627 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.022425 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.024540 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.010004 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.007363 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.025776 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.020373 |
|
||
| 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.009047 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.007363 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.009929 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.007872 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.006782 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.007871 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.006433 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006109 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.010921 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.019983 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.009058 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007414 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.019983 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007414 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.008409 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.009058 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.008457 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.008457 |
|
||
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.008039 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.008039 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006109 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.019932 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006109 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.019932 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.007280 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.006433 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006109 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.010921 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.009058 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.009058 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.019984 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007414 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.019983 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007414 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.008409 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006109 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006109 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.008457 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.008039 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.008457 |
|
||
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.008039 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.019932 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.019932 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.007280 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.009628 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.011028 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.007363 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.013672 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.006862 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.007363 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.014347 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.006211 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.009928 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.007146 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009788 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008864 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.009628 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.006862 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.007363 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.011028 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.007363 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.006211 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.009928 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.007146 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009788 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008864 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.014347 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.013672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.197883
|
||
|
||
Printed all double excitations greater than 0.005804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4671 %
|
||
|
||
Double Excitation Contribution : 2.5329 %
|
||
|
||
||T1||/||T2|| : 6.2033
|
||
|
||
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 | 15 | | 0.692343 |
|
||
| 7 2 | 1 1 | 7 | | 0.692338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.037346 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.037345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.197451
|
||
|
||
Printed all double excitations greater than 0.031830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1206 %
|
||
|
||
Double Excitation Contribution : 5.8794 %
|
||
|
||
||T1||/||T2|| : 4.0011
|
||
|
||
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 | 16 | | 0.679612 |
|
||
| 7 2 | 2 1 | 8 | | 0.679554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.067384 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.079795 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.079788 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.067390 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.054219 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.054225 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
Printed all single excitations greater than 0.194032
|
||
|
||
Printed all double excitations greater than 0.048495
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2332347101 6.3466393075
|
||
2 0.2705049114 7.3608130757
|
||
3 0.9037167564 24.5913838761
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.087364216476686
|
||
@@ 8 2 -109.050094015138541
|
||
@@ 8 3 -108.416882170146494
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4084 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1437 % / 0.4479 %
|
||
|
||
||T1||/||T2|| : 12.9626
|
||
|
||
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 | 15 | | 0.695390 |
|
||
| 7 2 | 1 1 | 7 | | 0.695387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003754 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003754 |
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003249 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003249 |
|
||
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.003164 |
|
||
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.003164 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006624 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.006486 |
|
||
| 5 3 1 2 | 12 1 1 1 | 12 7 | (-) 354 | -0.003631 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006624 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.006486 |
|
||
| 5 3 1 2 | 5 1 2 1 | 19 7 | (-) 361 | -0.003631 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.010943 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.009351 |
|
||
| 5 3 1 2 | 12 6 2 1 | 26 12 | (-) 653 | 0.004446 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013107 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.010973 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.004830 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.004604 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.006219 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.003296 |
|
||
| 1 3 5 2 | 12 6 1 1 | 56 12 | (-) 683 | -0.003276 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.006219 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003183 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.003296 |
|
||
| 5 2 1 3 | 5 3 1 1 | 5 16 | (-) 860 | -0.003276 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.004604 |
|
||
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003327 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.011092 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013107 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.007656 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.010973 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004422 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.004831 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.010943 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.009351 |
|
||
| 1 2 5 3 | 2 2 1 1 | 46 15 | (-) 844 | 0.004446 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003888 |
|
||
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003327 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003888 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003159 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005276 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009447 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003626 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003106 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.003443 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003398 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004010 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004083 |
|
||
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.005093 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.007362 |
|
||
| 6 4 1 2 | 8 3 2 1 | 16 17 | (+) 1967 | 0.003197 |
|
||
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.004625 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004226 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.003961 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.008910 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003822 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.004800 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009299 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003945 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004809 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.003090 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003867 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003537 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003159 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005276 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003106 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004083 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.003443 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009447 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003626 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004010 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003398 |
|
||
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.004625 |
|
||
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.005094 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.007362 |
|
||
| 7 1 1 2 | 2 6 2 1 | 10 20 | (+) 3601 | 0.003197 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004226 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.003961 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003867 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.008911 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003822 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.004800 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.003090 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003945 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004809 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009299 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003537 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004955 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.004755 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.003908 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.003758 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.004987 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003339 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.003667 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.006946 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.003102 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.004893 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.003453 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004109 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004717 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004242 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004955 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004755 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.011093 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.007656 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003339 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004422 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.003667 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.003909 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.003758 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.003102 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.004893 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.003453 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004109 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004717 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004242 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.006946 |
|
||
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003183 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.004987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.199408
|
||
|
||
|
||
Printed all double excitations greater than 0.003077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2187 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1753 % / 0.6060 %
|
||
|
||
||T1||/||T2|| : 11.2690
|
||
|
||
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 | 15 | | 0.697028 |
|
||
| 7 2 | 1 1 | 7 | | -0.697007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.018595 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.018595 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.199217
|
||
|
||
|
||
Printed all double excitations greater than 0.017678
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4666 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2981 % / 1.2353 %
|
||
|
||
||T1||/||T2|| : 8.0133
|
||
|
||
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 | 16 | | 0.691885 |
|
||
| 7 2 | 2 1 | 8 | | 0.691901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.028676 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.034824 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.034826 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.028675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.198461
|
||
|
||
|
||
Printed all double excitations greater than 0.024766
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.3205989265736235
|
||
Iter. 1: Coupled cluster CCSD energy : -109.2369641184104410
|
||
Iter. 2: Coupled cluster CCSD energy : -109.2645655053221816
|
||
Iter. 3: Coupled cluster CCSD energy : -109.2686630232364280
|
||
Iter. 4: Coupled cluster CCSD energy : -109.2712409288909328
|
||
Iter. 5: Coupled cluster CCSD energy : -109.2717418095958095
|
||
Iter. 6: Coupled cluster CCSD energy : -109.2718322885606455
|
||
Iter. 7: Coupled cluster CCSD energy : -109.2718587778805528
|
||
Iter. 8: Coupled cluster CCSD energy : -109.2718632005205563
|
||
Iter. 9: Coupled cluster CCSD energy : -109.2718628308018225
|
||
Iter. 10: Coupled cluster CCSD energy : -109.2718630250297593
|
||
Iter. 11: Coupled cluster CCSD energy : -109.2718629207726764
|
||
Iter. 12: Coupled cluster CCSD energy : -109.2718629932764713
|
||
Iter. 13: Coupled cluster CCSD energy : -109.2718629695810932
|
||
Iter. 14: Coupled cluster CCSD energy : -109.2718629858854911
|
||
Iter. 15: Coupled cluster CCSD energy : -109.2718629849685641
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.271862984969
|
||
Final 2-norm of the CC vector function: 1.99606404D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.8507009201
|
||
|
||
Total RSTAR energy: -109.3205989266
|
||
|
||
Total CCSD energy: -109.2718629850
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6915
|
||
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 0.4785944555 13.0232176102
|
||
2 0.6198230519 16.8662432062
|
||
3 0.6241128762 16.9829752660
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.793268529437199
|
||
@@ 1 2 -108.652039933112533
|
||
@@ 1 3 -108.647750108720047
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3853 %
|
||
|
||
Double Excitation Contribution : 98.6147 %
|
||
|
||
||T1||/||T2|| : 0.1185
|
||
|
||
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 | 27 | | 0.070051 |
|
||
| 2 2 | 2 1 | 28 | | -0.026685 |
|
||
| 3 3 | 1 1 | 34 | | 0.070051 |
|
||
| 3 3 | 2 1 | 35 | | -0.026685 |
|
||
| 5 5 | 1 1 | 41 | | -0.036392 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.378949 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.378949 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.764142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9400
|
||
|
||
Printed all single excitations greater than 0.023540
|
||
|
||
Printed all double excitations greater than 0.198610
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8662 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.4922 %
|
||
|
||
Double Excitation Contribution : 86.5078 %
|
||
|
||
||T1||/||T2|| : 0.3949
|
||
|
||
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 | 27 | | -0.249478 |
|
||
| 3 3 | 1 1 | 34 | | 0.249478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.403188 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.403188 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.462819 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.462819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9370
|
||
|
||
Printed all single excitations greater than 0.073464
|
||
|
||
Printed all double excitations greater than 0.186019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.4813 %
|
||
|
||
Double Excitation Contribution : 89.5187 %
|
||
|
||
||T1||/||T2|| : 0.3422
|
||
|
||
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 | 27 | | -0.219512 |
|
||
| 3 3 | 1 1 | 34 | | 0.219512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.429762 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.429762 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.440721 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.440721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9242
|
||
|
||
Printed all single excitations greater than 0.064750
|
||
|
||
Printed all double excitations greater than 0.189229
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
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 0.6168483926 16.7852986102
|
||
2 0.6668241166 18.1452072377
|
||
3 0.7180750928 19.5398172415
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.655014592374002
|
||
@@ 1 2 -108.605038868354328
|
||
@@ 1 3 -108.553787892178534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3476 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3410 % / 1.3115 %
|
||
|
||
||T1||/||T2|| : 7.7147
|
||
|
||
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 | 14 | | 0.966905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | 0.027446 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.044508 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.044508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
|
||
Printed all single excitations greater than 0.198341
|
||
|
||
|
||
Printed all double excitations greater than 0.025709
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 51.9503 %
|
||
|
||
Double Excitation Contribution (+/-): 43.6809 % / 4.3687 %
|
||
|
||
||T1||/||T2|| : 1.0398
|
||
|
||
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 | 27 | | -0.465882 |
|
||
| 3 3 | 1 1 | 34 | | -0.465882 |
|
||
| 5 5 | 1 1 | 41 | | -0.199808 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.637250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9381
|
||
|
||
|
||
Printed all single excitations greater than 0.144153
|
||
|
||
|
||
Printed all double excitations greater than 0.138636
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5398 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2077 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8766 % / 2.9157 %
|
||
|
||
||T1||/||T2|| : 4.4572
|
||
|
||
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 | 15 | | 0.339883 |
|
||
| 2 2 | 1 1 | 27 | | -0.249891 |
|
||
| 3 3 | 1 1 | 34 | | -0.249891 |
|
||
| 5 5 | 1 1 | 41 | | -0.784641 |
|
||
| 5 5 | 2 1 | 42 | | 0.247008 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.047827 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.047827 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.113304 |
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.072746 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.072746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
|
||
Printed all single excitations greater than 0.195149
|
||
|
||
|
||
Printed all double excitations greater than 0.043783
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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 0.4496973849 12.2368883175
|
||
2 0.6141066180 16.7106911276
|
||
3 0.6457924720 17.5729070745
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.822165600115312
|
||
@@ 2 2 -108.657756366994263
|
||
@@ 2 3 -108.626070513003484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.9055 %
|
||
|
||
Double Excitation Contribution : 31.0945 %
|
||
|
||
||T1||/||T2|| : 1.4886
|
||
|
||
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 | 31 | | 0.817147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.412443 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.170622 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.238408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
Printed all single excitations greater than 0.166019
|
||
|
||
Printed all double excitations greater than 0.111525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.7046 %
|
||
|
||
Double Excitation Contribution : 75.2954 %
|
||
|
||
||T1||/||T2|| : 0.5728
|
||
|
||
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 | 31 | | 0.478424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.455963 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.252189 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.632045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9486
|
||
|
||
Printed all single excitations greater than 0.099408
|
||
|
||
Printed all double excitations greater than 0.173546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.0197 %
|
||
|
||
Double Excitation Contribution : 21.9803 %
|
||
|
||
||T1||/||T2|| : 1.8840
|
||
|
||
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 | 15 | | 0.877604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.188281 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.348339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
Printed all single excitations greater than 0.176658
|
||
|
||
Printed all double excitations greater than 0.093766
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
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 0.3846287755 10.4662813882
|
||
2 0.5247611517 14.2794773169
|
||
3 0.5873868154 15.9836083141
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.887234209474755
|
||
@@ 2 2 -108.747101833287630
|
||
@@ 2 3 -108.684476169555879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8015 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1783 % / 3.0201 %
|
||
|
||
||T1||/||T2|| : 5.5014
|
||
|
||
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 | 31 | | 0.969072 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.049025 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.103977 |
|
||
| 8 5 3 1 | 2 12 1 1 | 32 12 | (-) 3398 | 0.036946 |
|
||
| 2 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.038797 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.066600 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.196776
|
||
|
||
|
||
Printed all double excitations greater than 0.035768
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.4091 %
|
||
|
||
Double Excitation Contribution (+/-): 14.0150 % / 81.5759 %
|
||
|
||
||T1||/||T2|| : 0.2148
|
||
|
||
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 | 15 | | -0.071821 |
|
||
| 2 1 | 1 2 | 8 | | 0.170670 |
|
||
| 2 1 | 2 2 | 9 | | -0.051359 |
|
||
| 6 5 | 1 1 | 31 | | 0.056426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.593187 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.360438 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.634401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9614
|
||
|
||
|
||
Printed all single excitations greater than 0.041996
|
||
|
||
|
||
Printed all double excitations greater than 0.195541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.7043 %
|
||
|
||
Double Excitation Contribution (+/-): 38.3890 % / 52.9067 %
|
||
|
||
||T1||/||T2|| : 0.3088
|
||
|
||
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 | 15 | | -0.077287 |
|
||
| 6 5 | 1 1 | 31 | | 0.274614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.600755 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.542336 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.439483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
|
||
Printed all single excitations greater than 0.059006
|
||
|
||
|
||
Printed all double excitations greater than 0.191098
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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 0.4496973849 12.2368883175
|
||
2 0.6141066180 16.7106911276
|
||
3 0.6457924720 17.5729070745
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.822165600115298
|
||
@@ 3 2 -108.657756366994263
|
||
@@ 3 3 -108.626070513003484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2369 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.9055 %
|
||
|
||
Double Excitation Contribution : 31.0945 %
|
||
|
||
||T1||/||T2|| : 1.4886
|
||
|
||
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 | 31 | | 0.817147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.170622 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.412443 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.238408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
Printed all single excitations greater than 0.166019
|
||
|
||
Printed all double excitations greater than 0.111525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 24.7046 %
|
||
|
||
Double Excitation Contribution : 75.2954 %
|
||
|
||
||T1||/||T2|| : 0.5728
|
||
|
||
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 | 31 | | 0.478424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.455963 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.632045 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.252189 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9486
|
||
|
||
Printed all single excitations greater than 0.099408
|
||
|
||
Printed all double excitations greater than 0.173546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.0197 %
|
||
|
||
Double Excitation Contribution : 21.9803 %
|
||
|
||
||T1||/||T2|| : 1.8840
|
||
|
||
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 | 18 | | 0.877604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.188281 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.348339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
Printed all single excitations greater than 0.176658
|
||
|
||
Printed all double excitations greater than 0.093766
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
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 0.3846287755 10.4662813882
|
||
2 0.5247611517 14.2794773169
|
||
3 0.5873868154 15.9836083141
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.887234209474755
|
||
@@ 3 2 -108.747101833287616
|
||
@@ 3 3 -108.684476169555879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8015 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1783 % / 3.0201 %
|
||
|
||
||T1||/||T2|| : 5.5014
|
||
|
||
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 | 31 | | 0.969072 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.103977 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.049025 |
|
||
| 5 5 3 1 | 10 1 1 1 | 29 1 | (-) 2955 | -0.038797 |
|
||
| 5 5 3 1 | 13 12 1 1 | 32 12 | (-) 3398 | 0.036946 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.066600 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.196776
|
||
|
||
|
||
Printed all double excitations greater than 0.035768
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.4091 %
|
||
|
||
Double Excitation Contribution (+/-): 14.0150 % / 81.5759 %
|
||
|
||
||T1||/||T2|| : 0.2148
|
||
|
||
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 | 18 | | -0.071821 |
|
||
| 3 1 | 1 2 | 8 | | 0.170670 |
|
||
| 3 1 | 2 2 | 9 | | -0.051359 |
|
||
| 7 5 | 1 1 | 31 | | 0.056426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.593187 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.360438 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.634401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9614
|
||
|
||
|
||
Printed all single excitations greater than 0.041996
|
||
|
||
|
||
Printed all double excitations greater than 0.195541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.7043 %
|
||
|
||
Double Excitation Contribution (+/-): 38.3890 % / 52.9067 %
|
||
|
||
||T1||/||T2|| : 0.3088
|
||
|
||
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 | 18 | | -0.077287 |
|
||
| 7 5 | 1 1 | 31 | | 0.274614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.542336 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.600755 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.439483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
|
||
Printed all single excitations greater than 0.059006
|
||
|
||
|
||
Printed all double excitations greater than 0.191098
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
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 0.5409315580 14.7194964571
|
||
2 0.6198229091 16.8662393210
|
||
3 0.6241126950 16.9829703331
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.730931426930482
|
||
@@ 4 2 -108.652040075892586
|
||
@@ 4 3 -108.647750290000417
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0207 %
|
||
|
||
Double Excitation Contribution : 99.9793 %
|
||
|
||
||T1||/||T2|| : 0.0144
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | 0.010167 |
|
||
| 3 2 | 5 1 | 11 | | -0.010167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.488341 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.488334 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.488334 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.488341 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.002876
|
||
|
||
Printed all double excitations greater than 0.199979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8662 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.5989 %
|
||
|
||
Double Excitation Contribution : 92.4011 %
|
||
|
||
||T1||/||T2|| : 0.2868
|
||
|
||
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 | 14 | | -0.187226 |
|
||
| 3 2 | 1 1 | 7 | | -0.187226 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.649935 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.649935 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
Printed all single excitations greater than 0.055132
|
||
|
||
Printed all double excitations greater than 0.192251
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.8349 %
|
||
|
||
Double Excitation Contribution : 94.1651 %
|
||
|
||
||T1||/||T2|| : 0.2489
|
||
|
||
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 | 14 | | 0.163781 |
|
||
| 3 2 | 1 1 | 7 | | 0.163781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.649421 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.649421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9472
|
||
|
||
Printed all single excitations greater than 0.048311
|
||
|
||
Printed all double excitations greater than 0.194077
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
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 0.4772877812 12.9876611918
|
||
2 0.5359797935 14.5847520898
|
||
3 0.6282616788 17.0958699272
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.794575203812400
|
||
@@ 4 2 -108.735883191463714
|
||
@@ 4 3 -108.643601306131202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9877 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4599 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0778 % / 99.4623 %
|
||
|
||
||T1||/||T2|| : 0.0680
|
||
|
||
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 | 14 | | -0.044915 |
|
||
| 3 2 | 1 1 | 7 | | -0.044915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.492372 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.476651 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.492372 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.476651 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
|
||
Printed all single excitations greater than 0.013563
|
||
|
||
|
||
Printed all double excitations greater than 0.199540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0039 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1928 % / 97.8034 %
|
||
|
||
||T1||/||T2|| : 0.1430
|
||
|
||
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 | 14 | | 0.095959 |
|
||
| 3 2 | 1 1 | 7 | | -0.095959 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.502923 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.458945 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.502923 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.458945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
|
||
Printed all single excitations greater than 0.028312
|
||
|
||
|
||
Printed all double excitations greater than 0.197986
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.6219 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2720 % / 92.1061 %
|
||
|
||
||T1||/||T2|| : 0.2663
|
||
|
||
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 | 14 | | 0.173803 |
|
||
| 3 2 | 1 1 | 7 | | -0.173803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.832196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8677
|
||
|
||
|
||
Printed all single excitations greater than 0.051466
|
||
|
||
|
||
Printed all double excitations greater than 0.193265
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
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 0.2639548175 7.1825759531
|
||
2 0.4487233181 12.2103826126
|
||
3 0.6347568952 17.2726137539
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.007908167467818
|
||
@@ 5 2 -108.823139666874567
|
||
@@ 5 3 -108.637106089817181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9615 %
|
||
|
||
Double Excitation Contribution : 4.0385 %
|
||
|
||
||T1||/||T2|| : 4.8746
|
||
|
||
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 | 29 | | 0.686181 |
|
||
| 7 3 | 1 1 | 37 | | -0.686181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.047500 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | 0.046980 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.046980 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.047500 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.050762 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.051582 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.050762 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.051582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.195920
|
||
|
||
Printed all double excitations greater than 0.040192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2881 %
|
||
|
||
Double Excitation Contribution : 3.7119 %
|
||
|
||
||T1||/||T2|| : 5.0932
|
||
|
||
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 | 15 | | -0.345827 |
|
||
| 5 1 | 2 2 | 16 | | 0.326245 |
|
||
| 6 2 | 1 1 | 29 | | 0.589138 |
|
||
| 7 3 | 1 1 | 37 | | 0.589138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.051109 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.051109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.196253
|
||
|
||
Printed all double excitations greater than 0.038533
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2726 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8736 %
|
||
|
||
Double Excitation Contribution : 6.1264 %
|
||
|
||
||T1||/||T2|| : 3.9144
|
||
|
||
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 | 15 | | 0.895457 |
|
||
| 6 2 | 1 1 | 29 | | 0.201652 |
|
||
| 7 3 | 1 1 | 37 | | 0.201652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.054210 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.054727 |
|
||
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.065245 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.079332 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.079332 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.052186 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.050383 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.052186 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.050383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9573
|
||
|
||
Printed all single excitations greater than 0.193777
|
||
|
||
Printed all double excitations greater than 0.049503
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
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 0.1451216593 3.9489612283
|
||
2 0.1985069578 5.4016490978
|
||
3 0.5412110931 14.7271029938
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.126741325672697
|
||
@@ 5 2 -109.073356027142424
|
||
@@ 5 3 -108.730651891841006
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4145 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1641 % / 0.4214 %
|
||
|
||
||T1||/||T2|| : 13.0306
|
||
|
||
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 | 29 | | 0.692089 |
|
||
| 7 3 | 1 1 | 37 | | 0.692089 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004411 |
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003207 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003207 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004411 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006183 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.006046 |
|
||
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003343 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006183 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.006046 |
|
||
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003343 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.006226 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003622 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003156 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005041 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003453 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004292 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004204 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004903 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.008723 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003453 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003156 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004292 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004204 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004903 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003261 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.007777 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.006226 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010754 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003994 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.008896 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004129 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.008723 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005041 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003622 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004130 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003439 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004130 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003439 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003440 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003451 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006296 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003654 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006116 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003414 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006116 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003743 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011283 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.003071 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003574 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003921 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011283 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003921 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003404 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004577 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003317 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004118 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003249 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004425 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003943 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006538 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003253 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.004047 |
|
||
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.003252 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011744 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.012513 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004150 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003456 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.005310 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.004198 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011744 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003253 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007952 |
|
||
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.003252 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003784 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004560 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003440 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003451 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006296 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011283 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003249 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004425 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006116 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003414 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003743 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003921 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003654 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011283 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003071 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003574 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003921 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004577 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003317 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003404 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004118 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006116 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003253 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011744 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.004047 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.003943 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006538 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003253 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007952 |
|
||
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003252 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.012513 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003456 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.005310 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.004198 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011744 |
|
||
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.003252 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004150 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003784 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004560 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.007777 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010754 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003994 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.008896 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004129 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003261 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.199414
|
||
|
||
|
||
Printed all double excitations greater than 0.003061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3434 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0938 % / 0.5628 %
|
||
|
||
||T1||/||T2|| : 12.3002
|
||
|
||
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 | 29 | | -0.694814 |
|
||
| 7 3 | 1 1 | 37 | | 0.694814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.004219 |
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003519 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003519 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004219 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.006235 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.006054 |
|
||
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | 0.003363 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006235 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.006054 |
|
||
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003363 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.013692 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.015381 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.005602 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.004011 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012363 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005084 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004834 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.004209 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004158 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004982 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.008084 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.003848 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003614 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004209 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004158 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004982 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.003848 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003614 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.003682 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.013692 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.003734 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.015381 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.005602 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012363 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005084 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.008084 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004834 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004011 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003799 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003799 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003548 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003469 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.006185 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003665 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.005747 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | 0.003453 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.003476 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.011522 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003608 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003996 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.003695 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003661 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004309 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003446 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004074 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003584 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004354 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | -0.003383 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.006382 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | -0.004058 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003918 |
|
||
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | 0.003271 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011602 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.004978 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.013009 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004206 |
|
||
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.004814 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003421 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.005566 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.004392 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003491 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004147 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.003552 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.004510 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003548 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003469 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006185 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.003695 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003584 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004354 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005747 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003453 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003476 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003665 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011522 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003608 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003996 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004309 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003446 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003661 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004074 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003491 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004147 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.004058 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.003383 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006382 |
|
||
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.004814 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003918 |
|
||
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003271 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.004978 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013009 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003421 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.005566 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.004392 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011602 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004206 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003552 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004510 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005151 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006319 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.006147 |
|
||
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004862 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004826 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006963 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005151 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006319 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.003682 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.006147 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003734 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004862 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004826 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006963 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.199342
|
||
|
||
|
||
Printed all double excitations greater than 0.003241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2995 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2567 % / 1.4438 %
|
||
|
||
||T1||/||T2|| : 7.6030
|
||
|
||
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 | 15 | | 0.887458 |
|
||
| 5 1 | 2 2 | 16 | | -0.383179 |
|
||
| 5 1 | 3 2 | 17 | | 0.201056 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.038941 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.038941 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.035110 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.035110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198292
|
||
|
||
|
||
Printed all double excitations greater than 0.026081
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
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 0.2550410106 6.9400189294
|
||
2 0.5964937990 16.2314219445
|
||
3 0.7356138395 20.0170708172
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.016821974342548
|
||
@@ 6 2 -108.675369185929696
|
||
@@ 6 3 -108.536249145453326
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2282 %
|
||
|
||
Double Excitation Contribution : 5.7718 %
|
||
|
||
||T1||/||T2|| : 4.0405
|
||
|
||
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 | 9 | | 0.960111 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.058030 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.138061 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.083753 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.052142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.194142
|
||
|
||
Printed all double excitations greater than 0.048049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7445 %
|
||
|
||
Double Excitation Contribution : 5.2555 %
|
||
|
||
||T1||/||T2|| : 4.2459
|
||
|
||
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 | 17 | | 0.895977 |
|
||
| 5 2 | 2 1 | 18 | | -0.306639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.098797 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.050874 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.063021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9556
|
||
|
||
Printed all single excitations greater than 0.194674
|
||
|
||
Printed all double excitations greater than 0.045850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0171 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 48.5342 %
|
||
|
||
Double Excitation Contribution : 51.4658 %
|
||
|
||
||T1||/||T2|| : 0.9711
|
||
|
||
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 | 17 | | 0.148471 |
|
||
| 6 1 | 1 1 | 1 | | -0.645621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.519608 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.181251 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.380735 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9416
|
||
|
||
Printed all single excitations greater than 0.139333
|
||
|
||
Printed all double excitations greater than 0.143479
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
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 0.2100276020 5.7151417721
|
||
2 0.5519956373 15.0205653675
|
||
3 0.7188720351 19.5615031459
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.061835382991006
|
||
@@ 6 2 -108.719867347716061
|
||
@@ 6 3 -108.552990949832264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7087 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2258 % / 1.0655 %
|
||
|
||
||T1||/||T2|| : 8.7432
|
||
|
||
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 | 9 | | 0.980700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.024111 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.032028 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.049541 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.025503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.198705
|
||
|
||
|
||
Printed all double excitations greater than 0.022727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8914 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1482 % / 0.9604 %
|
||
|
||
||T1||/||T2|| : 9.4446
|
||
|
||
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 | 17 | | 0.873778 |
|
||
| 5 2 | 2 1 | 18 | | -0.385758 |
|
||
| 5 2 | 3 1 | 19 | | 0.229667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.037491 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.032232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.198888
|
||
|
||
|
||
Printed all double excitations greater than 0.021058
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5615 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 49.1695 %
|
||
|
||
Double Excitation Contribution (+/-): 5.9536 % / 44.8769 %
|
||
|
||
||T1||/||T2|| : 0.9835
|
||
|
||
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 | 34 | | -0.149056 |
|
||
| 6 1 | 1 1 | 1 | | 0.651613 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.357285 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.230121 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.508021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9410
|
||
|
||
|
||
Printed all single excitations greater than 0.140242
|
||
|
||
|
||
Printed all double excitations greater than 0.142591
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
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 0.2550410106 6.9400189294
|
||
2 0.5964937990 16.2314219445
|
||
3 0.7356138395 20.0170708172
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.016821974342534
|
||
@@ 7 2 -108.675369185929696
|
||
@@ 7 3 -108.536249145453326
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2282 %
|
||
|
||
Double Excitation Contribution : 5.7718 %
|
||
|
||
||T1||/||T2|| : 4.0405
|
||
|
||
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 | 9 | | 0.960111 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.058030 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.083753 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.138061 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.052142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.194142
|
||
|
||
Printed all double excitations greater than 0.048049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7445 %
|
||
|
||
Double Excitation Contribution : 5.2555 %
|
||
|
||
||T1||/||T2|| : 4.2459
|
||
|
||
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 | 20 | | 0.895977 |
|
||
| 5 3 | 2 1 | 21 | | -0.306639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.098797 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.050874 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.063021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9556
|
||
|
||
Printed all single excitations greater than 0.194674
|
||
|
||
Printed all double excitations greater than 0.045850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0171 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 48.5342 %
|
||
|
||
Double Excitation Contribution : 51.4658 %
|
||
|
||
||T1||/||T2|| : 0.9711
|
||
|
||
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 | 20 | | 0.148471 |
|
||
| 7 1 | 1 1 | 1 | | -0.645621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.181251 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.519608 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.380735 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9416
|
||
|
||
Printed all single excitations greater than 0.139333
|
||
|
||
Printed all double excitations greater than 0.143479
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
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 0.2100276020 5.7151417721
|
||
2 0.5519956373 15.0205653675
|
||
3 0.7188720351 19.5615031459
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.061835382990992
|
||
@@ 7 2 -108.719867347716061
|
||
@@ 7 3 -108.552990949832264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7087 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2258 % / 1.0655 %
|
||
|
||
||T1||/||T2|| : 8.7432
|
||
|
||
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 | 9 | | 0.980700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.024111 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.025503 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.049541 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.032028 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.198705
|
||
|
||
|
||
Printed all double excitations greater than 0.022727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8914 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1482 % / 0.9604 %
|
||
|
||
||T1||/||T2|| : 9.4446
|
||
|
||
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 | 20 | | 0.873778 |
|
||
| 5 3 | 2 1 | 21 | | -0.385758 |
|
||
| 5 3 | 3 1 | 22 | | 0.229667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.037491 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.032232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.198888
|
||
|
||
|
||
Printed all double excitations greater than 0.021058
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5615 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 49.1695 %
|
||
|
||
Double Excitation Contribution (+/-): 5.9536 % / 44.8769 %
|
||
|
||
||T1||/||T2|| : 0.9835
|
||
|
||
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 | 34 | | -0.149056 |
|
||
| 7 1 | 1 1 | 1 | | 0.651613 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.230121 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.357285 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.508021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9410
|
||
|
||
|
||
Printed all single excitations greater than 0.140242
|
||
|
||
|
||
Printed all double excitations greater than 0.142591
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
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 0.2438014560 6.6341750897
|
||
2 0.2639548248 7.1825761525
|
||
3 0.8738751790 23.7793532466
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.028061528987351
|
||
@@ 8 2 -109.007908160138456
|
||
@@ 8 3 -108.397987805994859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2195 %
|
||
|
||
Double Excitation Contribution : 2.7805 %
|
||
|
||
||T1||/||T2|| : 5.9131
|
||
|
||
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 | 15 | | -0.689571 |
|
||
| 7 2 | 1 1 | 7 | | 0.689571 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.007772 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.007772 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.011542 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.011565 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.011542 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.011565 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012567 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.028727 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.018337 |
|
||
| 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.007789 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009354 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.022983 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.024429 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.009367 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009354 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014083 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014781 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.012816 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.012816 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014781 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012567 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.022983 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.024429 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.009367 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009354 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.028727 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.018337 |
|
||
| 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.007789 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009354 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014083 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.007186 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.007186 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.006815 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007277 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.012162 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.022658 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.011840 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.007243 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007796 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.022658 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007796 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.007981 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.006925 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008350 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.011840 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.010072 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.010072 |
|
||
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.009846 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.009846 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006717 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.023759 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006717 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.023759 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.007179 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.009544 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.006815 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007277 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.012162 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.011840 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.011840 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.007243 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.022658 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007796 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.022658 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007796 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.007981 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.006925 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008350 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006717 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006717 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.010072 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.009846 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.010072 |
|
||
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.009846 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.023759 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.023759 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.007179 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.009544 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012567 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.009815 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.021361 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009354 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.016467 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.015559 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.015269 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009354 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018432 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.007558 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014083 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.008331 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009876 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009739 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012567 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.015559 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.015269 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009354 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.009814 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.021361 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009354 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.007558 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014083 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.008331 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009876 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009739 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018432 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.016467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.197200
|
||
|
||
Printed all double excitations greater than 0.006670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9615 %
|
||
|
||
Double Excitation Contribution : 4.0385 %
|
||
|
||
||T1||/||T2|| : 4.8746
|
||
|
||
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 | 15 | | 0.686181 |
|
||
| 7 2 | 1 1 | 7 | | 0.686181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.050763 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.051581 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.050763 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.051581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.195920
|
||
|
||
Printed all double excitations greater than 0.040192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.8978 %
|
||
|
||
Double Excitation Contribution : 15.1022 %
|
||
|
||
||T1||/||T2|| : 2.3710
|
||
|
||
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 | 16 | | 0.644040 |
|
||
| 7 2 | 2 1 | 8 | | 0.644006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.086889 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.113208 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.113204 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.086893 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.080917 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.080914 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.104790 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.121193 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.121197 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.104794 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
Printed all single excitations greater than 0.184280
|
||
|
||
Printed all double excitations greater than 0.077723
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
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 0.1985068332 5.4016457055
|
||
2 0.2343402198 6.3767217570
|
||
3 0.7761671541 21.1205826411
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.073356151804418
|
||
@@ 8 2 -109.037522765161398
|
||
@@ 8 3 -108.495695830877978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3434 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0938 % / 0.5628 %
|
||
|
||
||T1||/||T2|| : 12.3001
|
||
|
||
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 | 15 | | 0.694814 |
|
||
| 7 2 | 1 1 | 7 | | 0.694813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004219 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004219 |
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003519 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003519 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006234 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.006054 |
|
||
| 5 3 1 2 | 12 1 1 1 | 12 7 | (-) 354 | -0.003363 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006234 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.006054 |
|
||
| 5 3 1 2 | 5 1 2 1 | 19 7 | (-) 361 | -0.003363 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.008307 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007696 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013473 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009646 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003958 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003983 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.006892 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.006892 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003983 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.003681 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013473 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003733 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009646 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003958 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.008307 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007696 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003799 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003799 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003547 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003469 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.006185 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011523 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003586 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004355 |
|
||
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003452 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003477 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003996 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003665 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.003695 |
|
||
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003608 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003661 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004307 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003446 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004076 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005746 |
|
||
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003383 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.006383 |
|
||
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.004059 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004978 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.004815 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.013007 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004206 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003422 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.005564 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003491 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011603 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004147 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004826 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.004392 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003918 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.003271 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003552 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004510 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003547 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003469 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.006185 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003665 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003452 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005746 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003477 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.003695 |
|
||
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003608 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011523 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003996 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004307 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003446 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003661 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004076 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003586 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004355 |
|
||
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.004059 |
|
||
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003383 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.006383 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003491 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004978 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.004815 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003918 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.013007 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003422 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.005564 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.004392 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004147 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004826 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011603 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.003271 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004206 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003552 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004510 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005151 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006320 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.007038 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005146 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.006363 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.006385 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004862 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.008705 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004012 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006964 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.004210 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004158 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004983 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004835 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005151 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006320 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.003681 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.006363 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003733 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.006385 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004862 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.007038 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004012 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006964 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004210 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004158 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004983 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004835 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008705 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.199342
|
||
|
||
|
||
Printed all double excitations greater than 0.003241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9430 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1139 % / 0.9432 %
|
||
|
||
||T1||/||T2|| : 9.6749
|
||
|
||
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 | 15 | | 0.695439 |
|
||
| 7 2 | 1 1 | 7 | | -0.695439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.025355 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.025899 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.025355 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.025899 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.198940
|
||
|
||
|
||
Printed all double excitations greater than 0.020563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.2644 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5841 % / 96.1515 %
|
||
|
||
||T1||/||T2|| : 0.1837
|
||
|
||
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 | 23 | | 0.085681 |
|
||
| 8 1 | 1 2 | 4 | | -0.147245 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.676077 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.676077 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
|
||
Printed all single excitations greater than 0.036135
|
||
|
||
|
||
Printed all double excitations greater than 0.196709
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.2718629849685641
|
||
Iter. 1: Coupled cluster CC3 energy : -109.3087028338492388
|
||
Iter. 2: Coupled cluster CC3 energy : -109.3019323438953592
|
||
Iter. 3: Coupled cluster CC3 energy : -109.3031480344367736
|
||
Iter. 4: Coupled cluster CC3 energy : -109.3033477272852707
|
||
Iter. 5: Coupled cluster CC3 energy : -109.3034116685758477
|
||
Iter. 6: Coupled cluster CC3 energy : -109.3034501837564960
|
||
Iter. 7: Coupled cluster CC3 energy : -109.3034634179173565
|
||
Iter. 8: Coupled cluster CC3 energy : -109.3034658007163245
|
||
Iter. 9: Coupled cluster CC3 energy : -109.3034663070493338
|
||
Iter. 10: Coupled cluster CC3 energy : -109.3034663278485112
|
||
Iter. 11: Coupled cluster CC3 energy : -109.3034664491745502
|
||
Iter. 12: Coupled cluster CC3 energy : -109.3034664529695164
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.303466452970
|
||
Final 2-norm of the CC vector function: 2.08000230D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.8507009201
|
||
|
||
Total RSTAR energy: -109.2718629850
|
||
|
||
Total CC3 energy: -109.3034664530
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6915
|
||
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= 0.624113
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3946008231 10.7376346061
|
||
2 0.5227639693 14.2251312208
|
||
3 0.5409247179 14.7193103284
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.908865629900063
|
||
@@ 1 2 -108.780702483631870
|
||
@@ 1 3 -108.762541735034674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8739 %
|
||
|
||
Double Excitation Contribution : 99.1261 %
|
||
|
||
||T1||/||T2|| : 0.0939
|
||
|
||
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 | 14 | | -0.025589 |
|
||
| 2 2 | 1 1 | 27 | | 0.055603 |
|
||
| 2 2 | 2 1 | 28 | | -0.022280 |
|
||
| 3 3 | 1 1 | 34 | | 0.055603 |
|
||
| 3 3 | 2 1 | 35 | | -0.022280 |
|
||
| 5 5 | 1 1 | 41 | | -0.022571 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.371461 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.371461 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.772194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9384
|
||
|
||
Printed all single excitations greater than 0.018697
|
||
|
||
Printed all double excitations greater than 0.199124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3881 %
|
||
|
||
Double Excitation Contribution : 99.6119 %
|
||
|
||
||T1||/||T2|| : 0.0624
|
||
|
||
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 | 16 | | 0.034146 |
|
||
| 2 2 | 1 1 | 27 | | -0.031593 |
|
||
| 2 2 | 2 1 | 28 | | 0.014069 |
|
||
| 3 3 | 1 1 | 34 | | 0.031593 |
|
||
| 3 3 | 2 1 | 35 | | -0.014069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.411458 |
|
||
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.411458 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.503340 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.503340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9213
|
||
|
||
Printed all single excitations greater than 0.012459
|
||
|
||
Printed all double excitations greater than 0.199612
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7193 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6886 %
|
||
|
||
Double Excitation Contribution : 97.3114 %
|
||
|
||
||T1||/||T2|| : 0.1662
|
||
|
||
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 | 27 | | -0.105853 |
|
||
| 2 2 | 2 1 | 28 | | 0.038531 |
|
||
| 3 3 | 1 1 | 34 | | 0.105853 |
|
||
| 3 3 | 2 1 | 35 | | -0.038531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.281314 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.281314 |
|
||
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.335778 |
|
||
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.335778 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.490629 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.490629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9437
|
||
|
||
Printed all single excitations greater than 0.032794
|
||
|
||
Printed all double excitations greater than 0.197293
|
||
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= 0.540925
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.397086 10.805262
|
||
2 0.526462 14.325768
|
||
3 0.543481 14.788880
|
||
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= 0.543481
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.397015 10.803324
|
||
2 0.526354 14.322828
|
||
3 0.543408 14.786885
|
||
|
||
Converged root to diff. 0.000073 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.760058397165253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8845 %
|
||
|
||
Double Excitation Contribution : 99.1155 %
|
||
|
||
||T1||/||T2|| : 0.0945
|
||
|
||
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 | 14 | | -0.025344 |
|
||
| 2 2 | 1 1 | 27 | | 0.055976 |
|
||
| 2 2 | 2 1 | 28 | | -0.022400 |
|
||
| 3 3 | 1 1 | 34 | | 0.055976 |
|
||
| 3 3 | 2 1 | 35 | | -0.022400 |
|
||
| 5 5 | 1 1 | 41 | | -0.022944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.371604 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.371604 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.771916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9383
|
||
|
||
Printed all single excitations greater than 0.018809
|
||
|
||
Printed all double excitations greater than 0.199114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3872 %
|
||
|
||
Double Excitation Contribution : 99.6128 %
|
||
|
||
||T1||/||T2|| : 0.0623
|
||
|
||
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 | 16 | | 0.033357 |
|
||
| 2 2 | 1 1 | 27 | | -0.032040 |
|
||
| 2 2 | 2 1 | 28 | | 0.013964 |
|
||
| 3 3 | 1 1 | 34 | | 0.032040 |
|
||
| 3 3 | 2 1 | 35 | | -0.013964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.398388 |
|
||
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.398388 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.514187 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.514187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9218
|
||
|
||
Printed all single excitations greater than 0.012446
|
||
|
||
Printed all double excitations greater than 0.199612
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.9629 %
|
||
|
||
Double Excitation Contribution : 97.0371 %
|
||
|
||
||T1||/||T2|| : 0.1747
|
||
|
||
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 | 27 | | -0.111458 |
|
||
| 2 2 | 2 1 | 28 | | 0.040124 |
|
||
| 3 3 | 1 1 | 34 | | 0.111458 |
|
||
| 3 3 | 2 1 | 35 | | -0.040124 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.293674 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.293674 |
|
||
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.337336 |
|
||
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.337336 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.480567 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.480567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9434
|
||
|
||
Printed all single excitations greater than 0.034426
|
||
|
||
Printed all double excitations greater than 0.197015
|
||
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= 0.526354
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.397507 10.816715
|
||
2 0.527081 14.342594
|
||
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= 0.527081
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.397487 10.816170
|
||
2 0.527050 14.341766
|
||
|
||
Converged root to diff. 0.000030 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.776416234542282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8857 %
|
||
|
||
Double Excitation Contribution : 99.1143 %
|
||
|
||
||T1||/||T2|| : 0.0945
|
||
|
||
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 | 14 | | -0.025322 |
|
||
| 2 2 | 1 1 | 27 | | 0.056021 |
|
||
| 2 2 | 2 1 | 28 | | -0.022427 |
|
||
| 3 3 | 1 1 | 34 | | 0.056021 |
|
||
| 3 3 | 2 1 | 35 | | -0.022427 |
|
||
| 5 5 | 1 1 | 41 | | -0.022963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.371620 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.371620 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.771877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9383
|
||
|
||
Printed all single excitations greater than 0.018823
|
||
|
||
Printed all double excitations greater than 0.199112
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3418 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3885 %
|
||
|
||
Double Excitation Contribution : 99.6115 %
|
||
|
||
||T1||/||T2|| : 0.0625
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 2 | 16 | | 0.033207 |
|
||
| 2 2 | 1 1 | 27 | | -0.032218 |
|
||
| 2 2 | 2 1 | 28 | | 0.013982 |
|
||
| 3 3 | 1 1 | 34 | | 0.032218 |
|
||
| 3 3 | 2 1 | 35 | | -0.013982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.395907 |
|
||
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.395907 |
|
||
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.516061 |
|
||
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.516061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9218
|
||
|
||
Printed all single excitations greater than 0.012466
|
||
|
||
Printed all double excitations greater than 0.199611
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.397487
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.401070 10.913683
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.401070
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.400977 10.911148
|
||
|
||
Converged root to diff. 0.000093 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.902489141915638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9010 %
|
||
|
||
Double Excitation Contribution : 99.0990 %
|
||
|
||
||T1||/||T2|| : 0.0954
|
||
|
||
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 | 14 | | -0.024964 |
|
||
| 2 2 | 1 1 | 27 | | 0.056552 |
|
||
| 2 2 | 2 1 | 28 | | -0.022595 |
|
||
| 3 3 | 1 1 | 34 | | 0.056552 |
|
||
| 3 3 | 2 1 | 35 | | -0.022595 |
|
||
| 5 5 | 1 1 | 41 | | -0.023509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.371806 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.371806 |
|
||
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.771499 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9382
|
||
|
||
Printed all single excitations greater than 0.018984
|
||
|
||
Printed all double excitations greater than 0.199097
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
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= 0.718075
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5674950139 15.4423248592
|
||
2 0.6069774835 16.5166975116
|
||
3 0.6985859394 19.0094903999
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.735971439114437
|
||
@@ 1 2 -108.696488969424053
|
||
@@ 1 3 -108.604880513600307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.9154 %
|
||
|
||
Double Excitation Contribution (+/-): 85.2111 % / 7.8734 %
|
||
|
||
||T1||/||T2|| : 0.2726
|
||
|
||
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 | 27 | | -0.156469 |
|
||
| 2 2 | 2 1 | 28 | | 0.063924 |
|
||
| 3 3 | 1 1 | 34 | | -0.156469 |
|
||
| 3 3 | 2 1 | 35 | | 0.063924 |
|
||
| 5 5 | 1 1 | 41 | | -0.077386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.885327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9203
|
||
|
||
|
||
Printed all single excitations greater than 0.052594
|
||
|
||
|
||
Printed all double excitations greater than 0.192961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5167 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8168 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4152 % / 1.7680 %
|
||
|
||
||T1||/||T2|| : 6.6935
|
||
|
||
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 | 14 | | 0.965049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | 0.029667 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | 0.029667 |
|
||
| 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | 0.030958 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.050841 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.050841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.197805
|
||
|
||
|
||
Printed all double excitations greater than 0.029552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0819 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8474 % / 10.0706 %
|
||
|
||
||T1||/||T2|| : 2.8564
|
||
|
||
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 | 15 | | 0.294066 |
|
||
| 2 2 | 1 1 | 27 | | -0.281387 |
|
||
| 3 3 | 1 1 | 34 | | -0.281387 |
|
||
| 5 5 | 1 1 | 41 | | -0.742723 |
|
||
| 5 5 | 2 1 | 42 | | 0.241523 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.078944 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.078944 |
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.171580 |
|
||
| 5 6 2 1 | 2 1 1 2 | 18 9 | (-) 5058 | -0.072202 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.171580 |
|
||
| 5 7 3 1 | 2 1 1 2 | 21 9 | (-) 5935 | -0.072202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
|
||
Printed all single excitations greater than 0.188766
|
||
|
||
|
||
Printed all double excitations greater than 0.066085
|
||
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= 0.698586
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.568298 15.464174
|
||
2 0.607085 16.519622
|
||
3 0.698834 19.016240
|
||
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= 0.698834
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.568289 15.463928
|
||
2 0.607084 16.519608
|
||
3 0.698833 19.016224
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.604633073792087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.0588 %
|
||
|
||
Double Excitation Contribution (+/-): 85.0816 % / 7.8597 %
|
||
|
||
||T1||/||T2|| : 0.2756
|
||
|
||
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 | 27 | | -0.158542 |
|
||
| 2 2 | 2 1 | 28 | | 0.064113 |
|
||
| 3 3 | 1 1 | 34 | | -0.158542 |
|
||
| 3 3 | 2 1 | 35 | | 0.064113 |
|
||
| 5 5 | 1 1 | 41 | | -0.077638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.884654 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9204
|
||
|
||
|
||
Printed all single excitations greater than 0.053137
|
||
|
||
|
||
Printed all double excitations greater than 0.192812
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8207 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4145 % / 1.7649 %
|
||
|
||
||T1||/||T2|| : 6.6997
|
||
|
||
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 | 14 | | 0.965099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | 0.029645 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | 0.029645 |
|
||
| 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | 0.030927 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.050794 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.050794 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
|
||
Printed all single excitations greater than 0.197809
|
||
|
||
|
||
Printed all double excitations greater than 0.029525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.2119 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8483 % / 9.9398 %
|
||
|
||
||T1||/||T2|| : 2.8757
|
||
|
||
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 | 15 | | 0.294350 |
|
||
| 2 2 | 1 1 | 27 | | -0.281750 |
|
||
| 3 3 | 1 1 | 34 | | -0.281750 |
|
||
| 5 5 | 1 1 | 41 | | -0.743175 |
|
||
| 5 5 | 2 1 | 42 | | 0.241639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.078617 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.078617 |
|
||
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.170184 |
|
||
| 5 6 2 1 | 2 1 1 2 | 18 9 | (-) 5058 | -0.071706 |
|
||
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.170184 |
|
||
| 5 7 3 1 | 2 1 1 2 | 21 9 | (-) 5935 | -0.071706 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
|
||
Printed all single excitations greater than 0.188904
|
||
|
||
|
||
Printed all double excitations greater than 0.065691
|
||
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= 0.607084
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.571905 15.562328
|
||
2 0.607609 16.533876
|
||
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= 0.607609
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.571888 15.561866
|
||
2 0.607608 16.533846
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.695858756951353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5619 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.7326 %
|
||
|
||
Double Excitation Contribution (+/-): 84.4758 % / 7.7916 %
|
||
|
||
||T1||/||T2|| : 0.2895
|
||
|
||
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 | 27 | | -0.167963 |
|
||
| 2 2 | 2 1 | 28 | | 0.064999 |
|
||
| 3 3 | 1 1 | 34 | | -0.167963 |
|
||
| 3 3 | 2 1 | 35 | | 0.064999 |
|
||
| 5 5 | 1 1 | 41 | | -0.078831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.881521 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9210
|
||
|
||
|
||
Printed all single excitations greater than 0.055615
|
||
|
||
|
||
Printed all double excitations greater than 0.192112
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8450 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4110 % / 1.7440 %
|
||
|
||
||T1||/||T2|| : 6.7382
|
||
|
||
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 | 14 | | 0.965340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | 0.029418 |
|
||
| 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | 0.029418 |
|
||
| 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | 0.030823 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.050519 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.050519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
|
||
Printed all single excitations greater than 0.197833
|
||
|
||
|
||
Printed all double excitations greater than 0.029360
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.571888
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.573227 15.598309
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.573227
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.573185 15.597166
|
||
|
||
Converged root to diff. 0.000042 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.730281149528153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5972 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.9877 %
|
||
|
||
Double Excitation Contribution (+/-): 84.2452 % / 7.7671 %
|
||
|
||
||T1||/||T2|| : 0.2946
|
||
|
||
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 | 27 | | -0.171378 |
|
||
| 2 2 | 2 1 | 28 | | 0.065305 |
|
||
| 3 3 | 1 1 | 34 | | -0.171378 |
|
||
| 3 3 | 2 1 | 35 | | 0.065305 |
|
||
| 5 5 | 1 1 | 41 | | -0.079229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.880318 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9211
|
||
|
||
|
||
Printed all single excitations greater than 0.056525
|
||
|
||
|
||
Printed all double excitations greater than 0.191846
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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= 0.645792
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4056849512 11.0392490766
|
||
2 0.5283368575 14.3767772219
|
||
3 0.5593973506 15.2219762335
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.897781501721923
|
||
@@ 2 2 -108.775129595461394
|
||
@@ 2 3 -108.744069102357429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 38.0310 %
|
||
|
||
Double Excitation Contribution : 61.9690 %
|
||
|
||
||T1||/||T2|| : 0.7834
|
||
|
||
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 | 31 | | 0.604250 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.584644 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.219072 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.413153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.123339
|
||
|
||
Printed all double excitations greater than 0.157441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.3239 %
|
||
|
||
Double Excitation Contribution : 60.6761 %
|
||
|
||
||T1||/||T2|| : 0.8050
|
||
|
||
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 | 31 | | 0.617683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.497447 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.534853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
Printed all single excitations greater than 0.125418
|
||
|
||
Printed all double excitations greater than 0.155790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.7997 %
|
||
|
||
Double Excitation Contribution : 83.2003 %
|
||
|
||
||T1||/||T2|| : 0.4494
|
||
|
||
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 | 15 | | -0.094913 |
|
||
| 6 5 | 1 1 | 31 | | 0.388318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.449782 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.271934 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.706035 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.081975
|
||
|
||
Printed all double excitations greater than 0.182428
|
||
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= 0.559397
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407969 11.101413
|
||
2 0.530977 14.448613
|
||
3 0.562538 15.307447
|
||
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= 0.562538
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407888 11.099210
|
||
2 0.530889 14.446223
|
||
3 0.562431 15.304520
|
||
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= 0.562431
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407892 11.099296
|
||
2 0.530891 14.446280
|
||
3 0.562434 15.304614
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.741032231965093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.1594 %
|
||
|
||
Double Excitation Contribution : 60.8406 %
|
||
|
||
||T1||/||T2|| : 0.8023
|
||
|
||
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 | 31 | | 0.613303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.579545 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.217591 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.407579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.125155
|
||
|
||
Printed all double excitations greater than 0.156001
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.6476 %
|
||
|
||
Double Excitation Contribution : 60.3524 %
|
||
|
||
||T1||/||T2|| : 0.8105
|
||
|
||
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 | 31 | | 0.620365 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.484663 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.541336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
Printed all single excitations greater than 0.125933
|
||
|
||
Printed all double excitations greater than 0.155374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.0382 %
|
||
|
||
Double Excitation Contribution : 83.9618 %
|
||
|
||
||T1||/||T2|| : 0.4371
|
||
|
||
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 | 15 | | -0.099442 |
|
||
| 6 5 | 1 1 | 31 | | 0.377211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.454371 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.266278 |
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.710922 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
Printed all single excitations greater than 0.080095
|
||
|
||
Printed all double excitations greater than 0.183261
|
||
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= 0.530891
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.408680 11.120754
|
||
2 0.531814 14.471399
|
||
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= 0.531814
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.408655 11.120059
|
||
2 0.531796 14.470896
|
||
|
||
Converged root to diff. 0.000018 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.771670776304916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.5553 %
|
||
|
||
Double Excitation Contribution : 60.4447 %
|
||
|
||
||T1||/||T2|| : 0.8090
|
||
|
||
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 | 31 | | 0.616447 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.577721 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.217078 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.405637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.125786
|
||
|
||
Printed all double excitations greater than 0.155492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.7435 %
|
||
|
||
Double Excitation Contribution : 60.2565 %
|
||
|
||
||T1||/||T2|| : 0.8121
|
||
|
||
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 | 31 | | 0.621162 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.480108 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.543530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
Printed all single excitations greater than 0.126085
|
||
|
||
Printed all double excitations greater than 0.155250
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.408655
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.411515 11.197882
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.411515
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.411454 11.196240
|
||
|
||
Converged root to diff. 0.000060 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.892012181249783
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 41.0220 %
|
||
|
||
Double Excitation Contribution : 58.9780 %
|
||
|
||
||T1||/||T2|| : 0.8340
|
||
|
||
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 | 31 | | 0.627963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.570988 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.215209 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.398212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.128097
|
||
|
||
Printed all double excitations greater than 0.153594
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
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= 0.587387
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3744531786 10.1893893121
|
||
2 0.4223723021 11.4933349915
|
||
3 0.4756737693 12.9437416960
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.929013274348790
|
||
@@ 2 2 -108.881094150890902
|
||
@@ 2 3 -108.827792683632907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6522 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1598 % / 8.1880 %
|
||
|
||
||T1||/||T2|| : 3.3135
|
||
|
||
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 | 31 | | 0.943030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.183676 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.172760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.191470
|
||
|
||
|
||
Printed all double excitations greater than 0.057785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.7310 %
|
||
|
||
Double Excitation Contribution (+/-): 19.4540 % / 75.8150 %
|
||
|
||
||T1||/||T2|| : 0.2228
|
||
|
||
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 | 8 | | 0.116823 |
|
||
| 6 5 | 1 1 | 31 | | 0.164678 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.601333 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.427102 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.563525 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9499
|
||
|
||
|
||
Printed all single excitations greater than 0.043502
|
||
|
||
|
||
Printed all double excitations greater than 0.195212
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.1445 %
|
||
|
||
Double Excitation Contribution (+/-): 29.7620 % / 39.0935 %
|
||
|
||
||T1||/||T2|| : 0.6725
|
||
|
||
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 | 31 | | 0.547284 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.531247 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.405364 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.438321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.111615
|
||
|
||
|
||
Printed all double excitations greater than 0.165958
|
||
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= 0.475674
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.375547 10.219144
|
||
2 0.426785 11.613413
|
||
3 0.480284 13.069193
|
||
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= 0.480284
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.375524 10.218515
|
||
2 0.426610 11.608638
|
||
3 0.480102 13.064227
|
||
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= 0.480102
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.375524 10.218533
|
||
2 0.426616 11.608821
|
||
3 0.480109 13.064421
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.823357811068178
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1461 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1608 % / 7.6931 %
|
||
|
||
||T1||/||T2|| : 3.4253
|
||
|
||
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 | 31 | | 0.945592 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.178374 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.164419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.191986
|
||
|
||
|
||
Printed all double excitations greater than 0.056050
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.5220 %
|
||
|
||
Double Excitation Contribution (+/-): 18.9782 % / 76.4998 %
|
||
|
||
||T1||/||T2|| : 0.2176
|
||
|
||
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 | 8 | | 0.119124 |
|
||
| 6 5 | 1 1 | 31 | | 0.156423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.601181 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.421708 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.571670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9512
|
||
|
||
|
||
Printed all single excitations greater than 0.042530
|
||
|
||
|
||
Printed all double excitations greater than 0.195426
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.0318 %
|
||
|
||
Double Excitation Contribution (+/-): 30.6069 % / 40.3613 %
|
||
|
||
||T1||/||T2|| : 0.6396
|
||
|
||
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 | 31 | | 0.528288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.538614 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.418189 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.441150 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.107762
|
||
|
||
|
||
Printed all double excitations greater than 0.168485
|
||
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= 0.426616
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.375987 10.231117
|
||
2 0.428601 11.662840
|
||
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= 0.428601
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.375986 10.231111
|
||
2 0.428532 11.660944
|
||
|
||
Converged root to diff. 0.000070 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.874934629696796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2311 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3554 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1617 % / 7.4829 %
|
||
|
||
||T1||/||T2|| : 3.4758
|
||
|
||
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 | 31 | | 0.946673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.176028 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.160784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.192203
|
||
|
||
|
||
Printed all double excitations greater than 0.055298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.4447 %
|
||
|
||
Double Excitation Contribution (+/-): 18.7679 % / 76.7874 %
|
||
|
||
||T1||/||T2|| : 0.2157
|
||
|
||
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 | 8 | | 0.120138 |
|
||
| 6 5 | 1 1 | 31 | | 0.153079 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.601094 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.419298 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.575066 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9517
|
||
|
||
|
||
Printed all single excitations greater than 0.042165
|
||
|
||
|
||
Printed all double excitations greater than 0.195505
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.375986
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.376420 10.242922
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.376420
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.376421 10.242924
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.927045897938271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5396 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1630 % / 7.2975 %
|
||
|
||
||T1||/||T2|| : 3.5219
|
||
|
||
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 | 31 | | 0.947626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.173842 |
|
||
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.157656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.192395
|
||
|
||
|
||
Printed all double excitations greater than 0.054628
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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= 0.645792
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4056849512 11.0392490766
|
||
2 0.5283368575 14.3767772219
|
||
3 0.5593973506 15.2219762335
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.897781501721923
|
||
@@ 3 2 -108.775129595461394
|
||
@@ 3 3 -108.744069102357429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 38.0310 %
|
||
|
||
Double Excitation Contribution : 61.9690 %
|
||
|
||
||T1||/||T2|| : 0.7834
|
||
|
||
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 | 31 | | 0.604250 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.219072 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.584644 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.413153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.123339
|
||
|
||
Printed all double excitations greater than 0.157441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.3239 %
|
||
|
||
Double Excitation Contribution : 60.6761 %
|
||
|
||
||T1||/||T2|| : 0.8050
|
||
|
||
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 | 31 | | 0.617683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.534853 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.497447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
Printed all single excitations greater than 0.125418
|
||
|
||
Printed all double excitations greater than 0.155790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.7997 %
|
||
|
||
Double Excitation Contribution : 83.2003 %
|
||
|
||
||T1||/||T2|| : 0.4494
|
||
|
||
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 | 18 | | -0.094913 |
|
||
| 7 5 | 1 1 | 31 | | 0.388318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.271934 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.449782 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.706035 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.081975
|
||
|
||
Printed all double excitations greater than 0.182428
|
||
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= 0.559397
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407969 11.101413
|
||
2 0.530977 14.448613
|
||
3 0.562538 15.307447
|
||
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= 0.562538
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407888 11.099210
|
||
2 0.530889 14.446223
|
||
3 0.562431 15.304520
|
||
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= 0.562431
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407892 11.099296
|
||
2 0.530891 14.446280
|
||
3 0.562434 15.304614
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.741032231965079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.1594 %
|
||
|
||
Double Excitation Contribution : 60.8406 %
|
||
|
||
||T1||/||T2|| : 0.8023
|
||
|
||
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 | 31 | | 0.613303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.217591 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.579545 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.407579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.125155
|
||
|
||
Printed all double excitations greater than 0.156001
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.6476 %
|
||
|
||
Double Excitation Contribution : 60.3524 %
|
||
|
||
||T1||/||T2|| : 0.8105
|
||
|
||
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 | 31 | | 0.620365 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.541336 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.484663 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
Printed all single excitations greater than 0.125933
|
||
|
||
Printed all double excitations greater than 0.155374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.0382 %
|
||
|
||
Double Excitation Contribution : 83.9618 %
|
||
|
||
||T1||/||T2|| : 0.4371
|
||
|
||
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 | 18 | | -0.099442 |
|
||
| 7 5 | 1 1 | 31 | | 0.377211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.266278 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.454371 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.710922 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
Printed all single excitations greater than 0.080095
|
||
|
||
Printed all double excitations greater than 0.183261
|
||
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= 0.530891
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.408680 11.120754
|
||
2 0.531814 14.471399
|
||
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= 0.531814
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.408655 11.120059
|
||
2 0.531796 14.470896
|
||
|
||
Converged root to diff. 0.000018 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.771670776304930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.5553 %
|
||
|
||
Double Excitation Contribution : 60.4447 %
|
||
|
||
||T1||/||T2|| : 0.8090
|
||
|
||
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 | 31 | | 0.616447 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.217078 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.577721 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.405637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
Printed all single excitations greater than 0.125786
|
||
|
||
Printed all double excitations greater than 0.155492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.7435 %
|
||
|
||
Double Excitation Contribution : 60.2565 %
|
||
|
||
||T1||/||T2|| : 0.8121
|
||
|
||
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 | 31 | | 0.621162 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.543530 |
|
||
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.480108 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
Printed all single excitations greater than 0.126085
|
||
|
||
Printed all double excitations greater than 0.155250
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.408655
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.411515 11.197882
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.411515
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.411454 11.196240
|
||
|
||
Converged root to diff. 0.000060 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.892012181249783
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 41.0220 %
|
||
|
||
Double Excitation Contribution : 58.9780 %
|
||
|
||
||T1||/||T2|| : 0.8340
|
||
|
||
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 | 31 | | 0.627963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.215209 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.570988 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.398212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.128097
|
||
|
||
Printed all double excitations greater than 0.153594
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
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= 0.587387
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3744531786 10.1893893121
|
||
2 0.4223723021 11.4933349915
|
||
3 0.4756737693 12.9437416960
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.929013274348790
|
||
@@ 3 2 -108.881094150890902
|
||
@@ 3 3 -108.827792683632921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6522 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1598 % / 8.1880 %
|
||
|
||
||T1||/||T2|| : 3.3135
|
||
|
||
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 | 31 | | 0.943030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.183676 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.172760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.191470
|
||
|
||
|
||
Printed all double excitations greater than 0.057785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.7310 %
|
||
|
||
Double Excitation Contribution (+/-): 19.4540 % / 75.8150 %
|
||
|
||
||T1||/||T2|| : 0.2228
|
||
|
||
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 | 8 | | 0.116823 |
|
||
| 7 5 | 1 1 | 31 | | 0.164678 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.601333 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.427102 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.563525 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9499
|
||
|
||
|
||
Printed all single excitations greater than 0.043502
|
||
|
||
|
||
Printed all double excitations greater than 0.195212
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.1445 %
|
||
|
||
Double Excitation Contribution (+/-): 29.7620 % / 39.0935 %
|
||
|
||
||T1||/||T2|| : 0.6725
|
||
|
||
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 | 31 | | 0.547284 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.405364 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.531247 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.438321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.111615
|
||
|
||
|
||
Printed all double excitations greater than 0.165958
|
||
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= 0.475674
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.375547 10.219144
|
||
2 0.426785 11.613413
|
||
3 0.480284 13.069193
|
||
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= 0.480284
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.375524 10.218515
|
||
2 0.426610 11.608638
|
||
3 0.480102 13.064227
|
||
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= 0.480102
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.375524 10.218533
|
||
2 0.426616 11.608821
|
||
3 0.480109 13.064421
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.823357811068178
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1461 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1608 % / 7.6931 %
|
||
|
||
||T1||/||T2|| : 3.4253
|
||
|
||
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 | 31 | | 0.945592 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.178374 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.164419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.191986
|
||
|
||
|
||
Printed all double excitations greater than 0.056050
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.5220 %
|
||
|
||
Double Excitation Contribution (+/-): 18.9782 % / 76.4998 %
|
||
|
||
||T1||/||T2|| : 0.2176
|
||
|
||
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 | 8 | | 0.119124 |
|
||
| 7 5 | 1 1 | 31 | | 0.156423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.601181 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.421708 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.571670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9512
|
||
|
||
|
||
Printed all single excitations greater than 0.042530
|
||
|
||
|
||
Printed all double excitations greater than 0.195426
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.0318 %
|
||
|
||
Double Excitation Contribution (+/-): 30.6069 % / 40.3613 %
|
||
|
||
||T1||/||T2|| : 0.6396
|
||
|
||
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 | 31 | | 0.528288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.418189 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.538614 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.441150 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.107762
|
||
|
||
|
||
Printed all double excitations greater than 0.168485
|
||
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= 0.426616
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.375987 10.231117
|
||
2 0.428601 11.662840
|
||
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= 0.428601
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.375986 10.231111
|
||
2 0.428532 11.660944
|
||
|
||
Converged root to diff. 0.000070 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.874934629696796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2311 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3554 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1617 % / 7.4829 %
|
||
|
||
||T1||/||T2|| : 3.4758
|
||
|
||
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 | 31 | | 0.946673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.176028 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.160784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.192203
|
||
|
||
|
||
Printed all double excitations greater than 0.055298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.4447 %
|
||
|
||
Double Excitation Contribution (+/-): 18.7679 % / 76.7874 %
|
||
|
||
||T1||/||T2|| : 0.2157
|
||
|
||
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 | 8 | | 0.120138 |
|
||
| 7 5 | 1 1 | 31 | | 0.153079 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.601094 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.419298 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.575066 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9517
|
||
|
||
|
||
Printed all single excitations greater than 0.042165
|
||
|
||
|
||
Printed all double excitations greater than 0.195505
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.375986
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.376420 10.242922
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.376420
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.376421 10.242924
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.927045897938271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5396 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1630 % / 7.2975 %
|
||
|
||
||T1||/||T2|| : 3.5219
|
||
|
||
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 | 31 | | 0.947626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.173842 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.157656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.192395
|
||
|
||
|
||
Printed all double excitations greater than 0.054628
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
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= 0.624113
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4651006625 12.6560328237
|
||
2 0.5227641052 14.2251349169
|
||
3 0.5409239558 14.7192895898
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.838365790464422
|
||
@@ 4 2 -108.780702347802432
|
||
@@ 4 3 -108.762542497162244
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6560 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0194 %
|
||
|
||
Double Excitation Contribution : 99.9806 %
|
||
|
||
||T1||/||T2|| : 0.0139
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | 0.009859 |
|
||
| 3 2 | 5 1 | 11 | | -0.009859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.488391 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.488391 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.488391 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.488391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.002789
|
||
|
||
Printed all double excitations greater than 0.199981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2026 %
|
||
|
||
Double Excitation Contribution : 99.7974 %
|
||
|
||
||T1||/||T2|| : 0.0451
|
||
|
||
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 | 14 | | 0.022826 |
|
||
| 2 3 | 2 1 | 15 | | -0.010165 |
|
||
| 3 2 | 1 1 | 7 | | 0.022826 |
|
||
| 3 2 | 2 1 | 8 | | -0.010165 |
|
||
| 4 1 | 1 2 | 4 | | 0.024671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.594555 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.231149 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.496116 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.231149 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.496116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.009002
|
||
|
||
Printed all double excitations greater than 0.199797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7193 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4232 %
|
||
|
||
Double Excitation Contribution : 98.5768 %
|
||
|
||
||T1||/||T2|| : 0.1202
|
||
|
||
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 | 14 | | -0.077015 |
|
||
| 2 3 | 2 1 | 15 | | 0.028034 |
|
||
| 3 2 | 1 1 | 7 | | -0.077015 |
|
||
| 3 2 | 2 1 | 8 | | 0.028034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.488625 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.561647 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.561647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9397
|
||
|
||
Printed all single excitations greater than 0.023860
|
||
|
||
Printed all double excitations greater than 0.198572
|
||
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= 0.540924
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.467337 12.716877
|
||
2 0.526462 14.325763
|
||
3 0.543481 14.788872
|
||
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= 0.543481
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.467269 12.715049
|
||
2 0.526353 14.322805
|
||
3 0.543404 14.786778
|
||
|
||
Converged root to diff. 0.000077 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.760062348876247
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0195 %
|
||
|
||
Double Excitation Contribution : 99.9805 %
|
||
|
||
||T1||/||T2|| : 0.0140
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | 0.009872 |
|
||
| 3 2 | 5 1 | 11 | | -0.009872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.488356 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.488356 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.488356 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.488356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.002792
|
||
|
||
Printed all double excitations greater than 0.199981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2022 %
|
||
|
||
Double Excitation Contribution : 99.7978 %
|
||
|
||
||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 | 14 | | 0.023153 |
|
||
| 2 3 | 2 1 | 15 | | -0.010091 |
|
||
| 3 2 | 1 1 | 7 | | 0.023153 |
|
||
| 3 2 | 2 1 | 8 | | -0.010091 |
|
||
| 4 1 | 1 2 | 4 | | 0.024103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.575706 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.240025 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.502932 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.240025 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.502932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.008993
|
||
|
||
Printed all double excitations greater than 0.199798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5718 %
|
||
|
||
Double Excitation Contribution : 98.4282 %
|
||
|
||
||T1||/||T2|| : 0.1264
|
||
|
||
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 | 14 | | -0.081179 |
|
||
| 2 3 | 2 1 | 15 | | 0.029228 |
|
||
| 3 2 | 1 1 | 7 | | -0.081179 |
|
||
| 3 2 | 2 1 | 8 | | 0.029228 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.491389 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.563947 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.563947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9447
|
||
|
||
Printed all single excitations greater than 0.025074
|
||
|
||
Printed all double excitations greater than 0.198422
|
||
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= 0.526353
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.467716 12.727208
|
||
2 0.527080 14.342564
|
||
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= 0.527080
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.467697 12.726694
|
||
2 0.527049 14.341738
|
||
|
||
Converged root to diff. 0.000030 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.776417279930953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0195 %
|
||
|
||
Double Excitation Contribution : 99.9805 %
|
||
|
||
||T1||/||T2|| : 0.0140
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | 0.009869 |
|
||
| 3 2 | 5 1 | 11 | | -0.009869 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.488350 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.488350 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.488350 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.488350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.002791
|
||
|
||
Printed all double excitations greater than 0.199981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2032 %
|
||
|
||
Double Excitation Contribution : 99.7968 %
|
||
|
||
||T1||/||T2|| : 0.0451
|
||
|
||
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 | 14 | | 0.023314 |
|
||
| 2 3 | 2 1 | 15 | | -0.010109 |
|
||
| 3 2 | 1 1 | 7 | | 0.023314 |
|
||
| 3 2 | 2 1 | 8 | | -0.010109 |
|
||
| 4 1 | 1 2 | 4 | | 0.023999 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.572158 |
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.241314 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.504321 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.241314 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.504321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.009016
|
||
|
||
Printed all double excitations greater than 0.199797
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.467697
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.469210 12.767844
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.469210
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.469172 12.766812
|
||
|
||
Converged root to diff. 0.000038 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.834294746396822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7668 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0195 %
|
||
|
||
Double Excitation Contribution : 99.9805 %
|
||
|
||
||T1||/||T2|| : 0.0140
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | 0.009879 |
|
||
| 3 2 | 5 1 | 11 | | -0.009879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.488325 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.488325 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.488325 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.488325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.002794
|
||
|
||
Printed all double excitations greater than 0.199980
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
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= 0.628262
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3969391399 10.8012634445
|
||
2 0.4488775067 12.2145782983
|
||
3 0.5147629832 14.0074133139
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.906527313043426
|
||
@@ 4 2 -108.854588946258019
|
||
@@ 4 3 -108.788703469731928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8013 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3182 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0698 % / 99.6120 %
|
||
|
||
||T1||/||T2|| : 0.0565
|
||
|
||
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 | 14 | | -0.036819 |
|
||
| 3 2 | 1 1 | 7 | | -0.036819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489117 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.480755 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489117 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.480755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.011282
|
||
|
||
|
||
Printed all double excitations greater than 0.199682
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9820 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2044 % / 98.8136 %
|
||
|
||
||T1||/||T2|| : 0.0996
|
||
|
||
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 | 14 | | 0.066644 |
|
||
| 3 2 | 1 1 | 7 | | -0.066644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.473641 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.480854 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.473641 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.480854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
|
||
Printed all single excitations greater than 0.019819
|
||
|
||
|
||
Printed all double excitations greater than 0.199016
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6697 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6797 % / 98.6506 %
|
||
|
||
||T1||/||T2|| : 0.0821
|
||
|
||
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 | 14 | | 0.052327 |
|
||
| 2 3 | 2 1 | 15 | | -0.023394 |
|
||
| 3 2 | 1 1 | 7 | | -0.052327 |
|
||
| 3 2 | 2 1 | 8 | | 0.023394 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.204845 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.907193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9336
|
||
|
||
|
||
Printed all single excitations greater than 0.016367
|
||
|
||
|
||
Printed all double excitations greater than 0.199329
|
||
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= 0.514763
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.400193 10.889794
|
||
2 0.452796 12.321207
|
||
3 0.519812 14.144816
|
||
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= 0.519812
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.400053 10.885989
|
||
2 0.452630 12.316678
|
||
3 0.519598 14.138990
|
||
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= 0.519598
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.400059 10.886151
|
||
2 0.452637 12.316869
|
||
3 0.519607 14.139237
|
||
|
||
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 -108.783859044314596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3214 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0698 % / 99.6087 %
|
||
|
||
||T1||/||T2|| : 0.0568
|
||
|
||
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 | 14 | | -0.037027 |
|
||
| 3 2 | 1 1 | 7 | | -0.037027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489131 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.480622 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489131 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.480622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
|
||
Printed all single excitations greater than 0.011339
|
||
|
||
|
||
Printed all double excitations greater than 0.199678
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0134 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2014 % / 98.7852 %
|
||
|
||
||T1||/||T2|| : 0.1012
|
||
|
||
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 | 14 | | 0.067696 |
|
||
| 3 2 | 1 1 | 7 | | -0.067696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.476151 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.479946 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.476151 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.479946 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
|
||
Printed all single excitations greater than 0.020133
|
||
|
||
|
||
Printed all double excitations greater than 0.198984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7089 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6951 % / 98.5960 %
|
||
|
||
||T1||/||T2|| : 0.0845
|
||
|
||
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 | 14 | | 0.054021 |
|
||
| 2 3 | 2 1 | 15 | | -0.023692 |
|
||
| 3 2 | 1 1 | 7 | | -0.054021 |
|
||
| 3 2 | 2 1 | 8 | | 0.023692 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.206383 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.908160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9350
|
||
|
||
|
||
Printed all single excitations greater than 0.016839
|
||
|
||
|
||
Printed all double excitations greater than 0.199290
|
||
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= 0.452637
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.401875 10.935562
|
||
2 0.454790 12.375461
|
||
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= 0.454790
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.401817 10.934004
|
||
2 0.454723 12.373655
|
||
|
||
Converged root to diff. 0.000066 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.848742981441063
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3232 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0698 % / 99.6070 %
|
||
|
||
||T1||/||T2|| : 0.0569
|
||
|
||
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 | 14 | | -0.037136 |
|
||
| 3 2 | 1 1 | 7 | | -0.037136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489152 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.480544 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489152 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.480544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
|
||
Printed all single excitations greater than 0.011370
|
||
|
||
|
||
Printed all double excitations greater than 0.199677
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3737 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0323 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1999 % / 98.7678 %
|
||
|
||
||T1||/||T2|| : 0.1021
|
||
|
||
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 | 14 | | 0.068324 |
|
||
| 3 2 | 1 1 | 7 | | -0.068324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.477520 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.479344 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.477520 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.479344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
|
||
Printed all single excitations greater than 0.020320
|
||
|
||
|
||
Printed all double excitations greater than 0.198965
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.401817
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.403202 10.971687
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.403202
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.403166 10.970717
|
||
|
||
Converged root to diff. 0.000036 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.900300026860364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3248 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0698 % / 99.6054 %
|
||
|
||
||T1||/||T2|| : 0.0571
|
||
|
||
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 | 14 | | -0.037238 |
|
||
| 3 2 | 1 1 | 7 | | -0.037238 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489180 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.480469 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489180 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.480469 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.011398
|
||
|
||
|
||
Printed all double excitations greater than 0.199675
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
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= 0.634757
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2488507303 6.7715728337
|
||
2 0.3896552049 10.6030574890
|
||
3 0.6158894108 16.7592033894
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.054615722647071
|
||
@@ 5 2 -108.913811248105148
|
||
@@ 5 3 -108.687577042121262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8421 %
|
||
|
||
Double Excitation Contribution : 4.1579 %
|
||
|
||
||T1||/||T2|| : 4.8011
|
||
|
||
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 | 29 | | 0.687282 |
|
||
| 7 3 | 1 1 | 37 | | -0.687282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.062239 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.058798 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.062239 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.058798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.195798
|
||
|
||
Printed all double excitations greater than 0.040782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3738 %
|
||
|
||
Double Excitation Contribution : 3.6262 %
|
||
|
||
||T1||/||T2|| : 5.1553
|
||
|
||
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 | 15 | | -0.232582 |
|
||
| 5 1 | 2 2 | 16 | | 0.265610 |
|
||
| 6 2 | 1 1 | 29 | | 0.634407 |
|
||
| 7 3 | 1 1 | 37 | | 0.634407 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.058142 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.058142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.196340
|
||
|
||
Printed all double excitations greater than 0.038085
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9944 %
|
||
|
||
Double Excitation Contribution : 8.0056 %
|
||
|
||
||T1||/||T2|| : 3.3899
|
||
|
||
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 | 15 | | 0.911518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.062009 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.060321 |
|
||
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.072988 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.093517 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.093517 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.067992 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.060588 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.067992 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.060588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9369
|
||
|
||
Printed all single excitations greater than 0.191827
|
||
|
||
Printed all double excitations greater than 0.056588
|
||
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= 0.615889
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249199 6.781048
|
||
2 0.390657 10.630312
|
||
3 0.616073 16.764212
|
||
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= 0.616073
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.249196 6.780961
|
||
2 0.390648 10.630072
|
||
3 0.616072 16.764170
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.687394534268975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8429 %
|
||
|
||
Double Excitation Contribution : 4.1571 %
|
||
|
||
||T1||/||T2|| : 4.8016
|
||
|
||
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 | 29 | | 0.687272 |
|
||
| 7 3 | 1 1 | 37 | | -0.687272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.062140 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.058738 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.062140 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.058738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.195799
|
||
|
||
Printed all double excitations greater than 0.040778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6301 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3692 %
|
||
|
||
Double Excitation Contribution : 3.6308 %
|
||
|
||
||T1||/||T2|| : 5.1519
|
||
|
||
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 | 15 | | -0.233948 |
|
||
| 5 1 | 2 2 | 16 | | 0.266390 |
|
||
| 6 2 | 1 1 | 29 | | 0.633932 |
|
||
| 7 3 | 1 1 | 37 | | 0.633932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.058115 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.058115 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.196336
|
||
|
||
Printed all double excitations greater than 0.038109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7642 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0121 %
|
||
|
||
Double Excitation Contribution : 7.9879 %
|
||
|
||
||T1||/||T2|| : 3.3939
|
||
|
||
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 | 15 | | 0.911402 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.061945 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.060288 |
|
||
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.072952 |
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.093379 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.093379 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.067806 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.060515 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.067806 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.060515 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9367
|
||
|
||
Printed all single excitations greater than 0.191846
|
||
|
||
Printed all double excitations greater than 0.056526
|
||
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= 0.390648
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.252820 6.879574
|
||
2 0.400570 10.900054
|
||
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= 0.400570
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.252679 6.875742
|
||
2 0.400198 10.889952
|
||
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= 0.400198
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.252684 6.875881
|
||
2 0.400211 10.890300
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.903255270030229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8551 %
|
||
|
||
Double Excitation Contribution : 4.1449 %
|
||
|
||
||T1||/||T2|| : 4.8089
|
||
|
||
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 | 29 | | 0.687191 |
|
||
| 7 3 | 1 1 | 37 | | -0.687191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.060911 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.058202 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.060911 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.058202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.195811
|
||
|
||
Printed all double excitations greater than 0.040718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3246 %
|
||
|
||
Double Excitation Contribution : 3.6754 %
|
||
|
||
||T1||/||T2|| : 5.1194
|
||
|
||
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 | 15 | | -0.247572 |
|
||
| 5 1 | 2 2 | 16 | | 0.274053 |
|
||
| 6 2 | 1 1 | 29 | | 0.629118 |
|
||
| 7 3 | 1 1 | 37 | | 0.629118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.057762 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.057762 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
Printed all single excitations greater than 0.196290
|
||
|
||
Printed all double excitations greater than 0.038342
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.252684
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.254653 6.929452
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.254653
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.254629 6.928813
|
||
|
||
Converged root to diff. 0.000023 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.048837259990293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8634 %
|
||
|
||
Double Excitation Contribution : 4.1366 %
|
||
|
||
||T1||/||T2|| : 4.8140
|
||
|
||
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 | 29 | | 0.687153 |
|
||
| 7 3 | 1 1 | 37 | | -0.687153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.040784 |
|
||
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.040784 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.060229 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.057876 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.060229 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.057876 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.195820
|
||
|
||
Printed all double excitations greater than 0.040677
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
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= 0.541211
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1457929379 3.9672276476
|
||
2 0.1928671488 5.2481820862
|
||
3 0.5341804528 14.5357895376
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.157673515096704
|
||
@@ 5 2 -109.110599304215839
|
||
@@ 5 3 -108.769286000207686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9672 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3515 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1627 % / 0.4858 %
|
||
|
||
||T1||/||T2|| : 12.3770
|
||
|
||
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 | 29 | | 0.693488 |
|
||
| 7 3 | 1 1 | 37 | | 0.693488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004308 |
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003221 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003221 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004308 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006183 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.006120 |
|
||
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003317 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006183 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.006120 |
|
||
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003317 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008740 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003441 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.004321 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003290 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005256 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004269 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004647 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004492 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005215 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011075 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004269 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003290 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004647 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004492 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005215 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003644 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003313 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005259 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008740 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009661 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003441 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003347 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009517 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004500 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011075 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005256 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004321 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004020 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003319 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004020 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003319 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003552 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003601 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006576 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004030 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006522 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003454 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006522 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003830 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012016 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.003234 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003724 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004028 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012016 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004028 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003603 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005169 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003729 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004153 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003548 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005059 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003832 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006611 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003283 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.004116 |
|
||
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.003304 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012429 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.014367 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004640 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.004443 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.006386 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.004772 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012429 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003283 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008242 |
|
||
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.003304 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003871 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004732 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003552 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003601 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006576 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012016 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003548 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005059 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006522 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003454 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003830 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004028 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004030 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012016 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003234 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003724 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004028 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005169 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003729 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003603 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004153 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006522 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003283 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012429 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.004116 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.003832 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006611 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003283 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008242 |
|
||
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003304 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.014367 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004443 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006386 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.004772 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012429 |
|
||
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.003304 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004640 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003871 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004732 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005259 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009661 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003347 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009517 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004500 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003644 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.199350
|
||
|
||
|
||
Printed all double excitations greater than 0.003221
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2482 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3143 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1071 % / 0.5786 %
|
||
|
||
||T1||/||T2|| : 12.0344
|
||
|
||
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 | 29 | | -0.696192 |
|
||
| 7 3 | 1 1 | 37 | | 0.696192 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.003938 |
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003397 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003397 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003938 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.006041 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.005955 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006041 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005955 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009709 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013367 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004371 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.004694 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012825 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005379 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005031 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.004496 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004387 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005253 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.010331 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.004245 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003932 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004496 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004387 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005253 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.004245 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003932 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006210 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.009709 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004618 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013367 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.004371 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012825 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005379 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010331 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005031 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004694 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003587 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003587 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003628 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003573 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.006357 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003950 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.006059 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | 0.003456 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.003516 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.012144 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003719 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004093 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.003783 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003813 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004551 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003828 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004053 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003853 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004855 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.006309 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | -0.004039 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003991 |
|
||
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | 0.003318 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012238 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.005128 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.014603 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004614 |
|
||
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.004956 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.004584 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.006621 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.004912 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003461 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004183 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.003600 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.004680 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003628 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003573 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006357 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.003783 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003853 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004855 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006059 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003456 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003516 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003950 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012144 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003719 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004093 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004551 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003828 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003813 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004053 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003461 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004183 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.004039 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006309 |
|
||
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.004956 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003991 |
|
||
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003318 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.005128 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.014603 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004584 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006621 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.004912 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012238 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004614 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003600 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004680 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005464 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006716 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.003358 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.006790 |
|
||
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004876 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.005117 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007412 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003600 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005464 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006716 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.003358 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006210 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.006790 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004618 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003600 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004876 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.005117 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.199313
|
||
|
||
|
||
Printed all double excitations greater than 0.003312
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5115 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3082 % / 2.1803 %
|
||
|
||
||T1||/||T2|| : 6.2598
|
||
|
||
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 | 15 | | 0.889694 |
|
||
| 5 1 | 2 2 | 16 | | -0.370303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.044699 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.044699 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.056899 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.056899 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.197496
|
||
|
||
|
||
Printed all double excitations greater than 0.031550
|
||
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= 0.534180
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.145833 3.968316
|
||
2 0.192948 5.250376
|
||
3 0.534194 14.536146
|
||
|
||
Converged root to diff. -0.000013 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.769272884896395
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3515 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1627 % / 0.4858 %
|
||
|
||
||T1||/||T2|| : 12.3770
|
||
|
||
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 | 29 | | 0.693488 |
|
||
| 7 3 | 1 1 | 37 | | 0.693488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004308 |
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003221 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003221 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004308 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006183 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.006120 |
|
||
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003317 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006183 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.006120 |
|
||
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003317 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008740 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003441 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.004321 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003290 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005256 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004269 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004647 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004492 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005215 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011075 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004269 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003290 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004647 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004492 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005215 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003644 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003313 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005259 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008740 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009661 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003441 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003347 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009517 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004500 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011075 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005256 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004321 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004020 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003319 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004020 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003319 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003552 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003601 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006576 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004030 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006522 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003454 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006522 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003830 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012016 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.003234 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003724 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004028 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012016 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004028 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003603 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005169 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003729 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004153 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003548 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005058 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003832 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006611 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003283 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.004116 |
|
||
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.003304 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012429 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.014367 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004640 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.004443 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.006386 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.004772 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012429 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003283 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008242 |
|
||
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.003304 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003871 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004732 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003552 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003601 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006576 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012016 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003548 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005058 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006522 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003454 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003830 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004028 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004030 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012016 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003234 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003724 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004028 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005169 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003729 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003603 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004153 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006522 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003283 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012429 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.004116 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.003832 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006611 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003283 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008242 |
|
||
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003304 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.014367 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004443 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006386 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.004772 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012429 |
|
||
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.003304 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004640 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003871 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004732 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005259 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009661 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003347 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009517 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004500 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003644 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.199350
|
||
|
||
|
||
Printed all double excitations greater than 0.003221
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3143 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1071 % / 0.5786 %
|
||
|
||
||T1||/||T2|| : 12.0344
|
||
|
||
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 | 29 | | -0.696192 |
|
||
| 7 3 | 1 1 | 37 | | 0.696192 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.003938 |
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003397 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003397 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003938 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.006041 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.005955 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006041 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005955 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009709 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013367 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004371 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.004694 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012825 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005379 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005031 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.004496 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004387 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005253 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.010331 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.004245 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003932 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004496 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004387 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005253 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.004245 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003932 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006210 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.009709 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004618 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013367 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.004371 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012825 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005379 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010331 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005031 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004694 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003587 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003587 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003628 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003573 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.006357 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003950 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.006059 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | 0.003456 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.003516 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.012144 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003719 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004093 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.003783 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003813 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004551 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003828 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004053 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003853 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004855 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.006309 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | -0.004039 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003991 |
|
||
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | 0.003318 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012238 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.005128 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.014603 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004614 |
|
||
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.004956 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.004584 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.006621 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.004912 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003461 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004183 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.003600 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.004680 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003628 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003573 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006357 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.003783 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003853 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004855 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006059 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003456 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003516 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003950 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012144 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003719 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004093 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004551 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003828 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003813 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004053 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003461 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004183 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.004039 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006309 |
|
||
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.004956 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003991 |
|
||
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003318 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.005128 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.014603 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004584 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006621 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.004912 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012238 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004614 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003600 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004680 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005464 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006716 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.003358 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.006790 |
|
||
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004876 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.005117 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007412 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003600 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005464 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006716 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.003358 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006210 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.006790 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004618 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003600 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004876 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.005117 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.199313
|
||
|
||
|
||
Printed all double excitations greater than 0.003312
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5115 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3082 % / 2.1803 %
|
||
|
||
||T1||/||T2|| : 6.2598
|
||
|
||
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 | 15 | | 0.889694 |
|
||
| 5 1 | 2 2 | 16 | | -0.370303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.044699 |
|
||
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.044699 |
|
||
| 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.056899 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.056899 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.197496
|
||
|
||
|
||
Printed all double excitations greater than 0.031550
|
||
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= 0.192948
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147683 4.018661
|
||
2 0.196381 5.343800
|
||
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= 0.196381
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147669 4.018277
|
||
2 0.196354 5.343053
|
||
|
||
Converged root to diff. 0.000027 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.107112877261770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0183 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3573 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1620 % / 0.4807 %
|
||
|
||
||T1||/||T2|| : 12.4340
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 29 | | 0.693314 |
|
||
| 7 3 | 1 1 | 37 | | 0.693314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004341 |
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003231 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003231 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004341 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006201 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.006130 |
|
||
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003326 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006201 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.006130 |
|
||
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003326 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008583 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003384 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.004214 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003277 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005234 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004132 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004606 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004449 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005170 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010936 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004132 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003277 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004606 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004449 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005170 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003611 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003297 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005374 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008583 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009741 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003384 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003401 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009399 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004462 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010936 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005234 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004214 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004048 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003343 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004048 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003343 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003550 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003594 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006565 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003995 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006496 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003458 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006496 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003828 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011966 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.003223 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003714 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004022 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011966 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004022 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003590 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005122 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003688 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004152 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003528 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004996 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003847 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006616 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003282 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.004124 |
|
||
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.003302 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012385 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.014174 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004596 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.004285 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.006278 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.004723 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012385 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003282 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008215 |
|
||
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.003302 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003877 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004726 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003550 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003594 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006565 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011966 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003528 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004996 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006496 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003458 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003828 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004022 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003995 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011966 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003223 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003714 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004022 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005122 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003688 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003590 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004152 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006496 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003282 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012385 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.004124 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.003847 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006616 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003282 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008215 |
|
||
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003302 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.014174 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004285 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006278 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.004723 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012385 |
|
||
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.003302 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004596 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003877 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004726 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005374 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009741 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003401 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009399 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004462 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003611 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003297 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.199356
|
||
|
||
|
||
Printed all double excitations greater than 0.003207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3163 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1056 % / 0.5781 %
|
||
|
||
||T1||/||T2|| : 12.0526
|
||
|
||
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 | 29 | | -0.696024 |
|
||
| 7 3 | 1 1 | 37 | | 0.696024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.003970 |
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003411 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003411 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003970 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.006070 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.005983 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006070 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005983 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010124 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013704 |
|
||
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004541 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.004575 |
|
||
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.012749 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.005352 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004998 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.004457 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004349 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005207 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.010187 |
|
||
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.004215 |
|
||
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003912 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004457 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004349 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005207 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.004215 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003912 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006001 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.010124 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004531 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013704 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.004541 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.012749 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.005352 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010187 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004998 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004575 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003614 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003614 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003629 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003568 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.006351 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003926 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.006029 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | 0.003465 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.003515 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.012093 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003714 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004088 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.003782 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.003804 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004523 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003788 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004056 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003837 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004813 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.006329 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | -0.004059 |
|
||
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003982 |
|
||
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | 0.003316 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012184 |
|
||
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.005122 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.014455 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004581 |
|
||
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.004957 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.004375 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.006524 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.004875 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003466 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.004178 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.003607 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.004672 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003629 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003568 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006351 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.003782 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003837 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004813 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006029 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003465 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003515 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003926 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012093 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003714 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004088 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004523 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003788 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003804 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004056 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003466 |
|
||
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.004178 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.004059 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006329 |
|
||
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.004957 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003982 |
|
||
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003316 |
|
||
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.005122 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.014455 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004375 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006524 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.004875 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012184 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004581 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003607 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004672 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.005447 |
|
||
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006691 |
|
||
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.003340 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.006719 |
|
||
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | -0.004871 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.005097 |
|
||
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007384 |
|
||
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003564 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.005447 |
|
||
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006691 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.003340 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006001 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.006719 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004531 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003564 |
|
||
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | 0.004871 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.005097 |
|
||
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.199315
|
||
|
||
|
||
Printed all double excitations greater than 0.003307
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.147669
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147897 4.024481
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.147897
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147896 4.024457
|
||
|
||
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 -109.155570375909534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0245 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3582 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1618 % / 0.4800 %
|
||
|
||
||T1||/||T2|| : 12.4421
|
||
|
||
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 | 29 | | 0.693300 |
|
||
| 7 3 | 1 1 | 37 | | 0.693300 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004342 |
|
||
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003230 |
|
||
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003230 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004342 |
|
||
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006199 |
|
||
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.006132 |
|
||
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003326 |
|
||
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006199 |
|
||
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.006132 |
|
||
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003326 |
|
||
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008563 |
|
||
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003379 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.004205 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003276 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005230 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004118 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004601 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004442 |
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005164 |
|
||
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010918 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004118 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003276 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004601 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004442 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005164 |
|
||
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003605 |
|
||
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003292 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005379 |
|
||
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008563 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009748 |
|
||
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003379 |
|
||
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003406 |
|
||
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009380 |
|
||
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004454 |
|
||
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010918 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005230 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.004205 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004049 |
|
||
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003346 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004049 |
|
||
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003346 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003548 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003593 |
|
||
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006562 |
|
||
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003991 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006493 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003459 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006493 |
|
||
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003828 |
|
||
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011960 |
|
||
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.003222 |
|
||
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003713 |
|
||
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004022 |
|
||
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011960 |
|
||
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004022 |
|
||
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003588 |
|
||
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005115 |
|
||
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003685 |
|
||
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004151 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003524 |
|
||
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004990 |
|
||
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003844 |
|
||
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.006617 |
|
||
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003282 |
|
||
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.004124 |
|
||
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.003302 |
|
||
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012379 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.014156 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004591 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.004272 |
|
||
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | 0.006268 |
|
||
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.004718 |
|
||
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012379 |
|
||
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003282 |
|
||
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008208 |
|
||
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.003302 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003877 |
|
||
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004725 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003548 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003593 |
|
||
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006562 |
|
||
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011960 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003524 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004990 |
|
||
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006493 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003459 |
|
||
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003828 |
|
||
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004022 |
|
||
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003991 |
|
||
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011960 |
|
||
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003222 |
|
||
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003713 |
|
||
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004022 |
|
||
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005115 |
|
||
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003685 |
|
||
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003588 |
|
||
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004151 |
|
||
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006493 |
|
||
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003282 |
|
||
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012379 |
|
||
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.004124 |
|
||
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.003844 |
|
||
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006617 |
|
||
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003282 |
|
||
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008208 |
|
||
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003302 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.014156 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004272 |
|
||
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006268 |
|
||
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.004718 |
|
||
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012379 |
|
||
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.003302 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004591 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003877 |
|
||
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004725 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005379 |
|
||
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009748 |
|
||
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003406 |
|
||
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009380 |
|
||
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004454 |
|
||
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003605 |
|
||
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.199357
|
||
|
||
|
||
Printed all double excitations greater than 0.003205
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
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= 0.735614
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2475398815 6.7359028239
|
||
2 0.5771653568 15.7054682754
|
||
3 0.6628627380 18.0374126412
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.055926571429893
|
||
@@ 6 2 -108.726301096212197
|
||
@@ 6 3 -108.640603715006151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7325 %
|
||
|
||
Double Excitation Contribution : 7.2675 %
|
||
|
||
||T1||/||T2|| : 3.5721
|
||
|
||
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 | 9 | | 0.953361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.065984 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.158777 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.097709 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.063104 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.192595
|
||
|
||
Printed all double excitations greater than 0.053916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3769 %
|
||
|
||
Double Excitation Contribution : 8.6231 %
|
||
|
||
||T1||/||T2|| : 3.2553
|
||
|
||
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 | 17 | | 0.882958 |
|
||
| 5 2 | 2 1 | 18 | | -0.282358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.172227 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.059002 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.080385 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.063540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9503
|
||
|
||
Printed all single excitations greater than 0.191182
|
||
|
||
Printed all double excitations greater than 0.058730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 32.4289 %
|
||
|
||
Double Excitation Contribution : 67.5711 %
|
||
|
||
||T1||/||T2|| : 0.6928
|
||
|
||
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 | 17 | | 0.218358 |
|
||
| 6 1 | 1 1 | 1 | | -0.490853 |
|
||
| 6 1 | 1 2 | 9 | | 0.121634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.590276 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.212062 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.464770 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
Printed all single excitations greater than 0.113893
|
||
|
||
Printed all double excitations greater than 0.164403
|
||
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= 0.662863
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.248161 6.752808
|
||
2 0.578336 15.737324
|
||
3 0.665719 18.115127
|
||
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= 0.665719
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.248138 6.752192
|
||
2 0.578294 15.736176
|
||
3 0.665612 18.112217
|
||
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= 0.665612
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.248139 6.752214
|
||
2 0.578295 15.736219
|
||
3 0.665616 18.112332
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.637850466571493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7785 %
|
||
|
||
Double Excitation Contribution : 7.2215 %
|
||
|
||
||T1||/||T2|| : 3.5843
|
||
|
||
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 | 9 | | 0.953584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.065773 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.158217 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.097316 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.062849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.192643
|
||
|
||
Printed all double excitations greater than 0.053746
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5465 %
|
||
|
||
Double Excitation Contribution : 8.4535 %
|
||
|
||
||T1||/||T2|| : 3.2908
|
||
|
||
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 | 17 | | 0.883895 |
|
||
| 5 2 | 2 1 | 18 | | -0.282894 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.168821 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.058834 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.080136 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.061745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9505
|
||
|
||
Printed all single excitations greater than 0.191360
|
||
|
||
Printed all double excitations greater than 0.058150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1123 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 32.7448 %
|
||
|
||
Double Excitation Contribution : 67.2552 %
|
||
|
||
||T1||/||T2|| : 0.6978
|
||
|
||
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 | 17 | | 0.214534 |
|
||
| 6 1 | 1 1 | 1 | | -0.495484 |
|
||
| 6 1 | 1 2 | 9 | | 0.122001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.588705 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.210622 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.463808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
Printed all single excitations greater than 0.114446
|
||
|
||
Printed all double excitations greater than 0.164019
|
||
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= 0.578295
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.248835 6.771137
|
||
2 0.579579 15.771134
|
||
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= 0.579579
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.248825 6.770886
|
||
2 0.579561 15.770660
|
||
|
||
Converged root to diff. 0.000017 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.723905361937895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8314 %
|
||
|
||
Double Excitation Contribution : 7.1686 %
|
||
|
||
||T1||/||T2|| : 3.5986
|
||
|
||
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 | 9 | | 0.953840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.065537 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.157558 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.096858 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.062550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.192698
|
||
|
||
Printed all double excitations greater than 0.053549
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7284 %
|
||
|
||
Double Excitation Contribution : 8.2716 %
|
||
|
||
||T1||/||T2|| : 3.3301
|
||
|
||
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 | 17 | | 0.884902 |
|
||
| 5 2 | 2 1 | 18 | | -0.283491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.165113 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.058653 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.079815 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.059782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9508
|
||
|
||
Printed all single excitations greater than 0.191550
|
||
|
||
Printed all double excitations greater than 0.057521
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.248825
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.251067 6.831875
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.251067
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.251055 6.831541
|
||
|
||
Converged root to diff. 0.000012 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.052411920273968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8315 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0014 %
|
||
|
||
Double Excitation Contribution : 6.9986 %
|
||
|
||
||T1||/||T2|| : 3.6454
|
||
|
||
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 | 9 | | 0.954669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.064771 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.155436 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.095338 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.061601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.192874
|
||
|
||
Printed all double excitations greater than 0.052910
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
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= 0.718872
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2035521585 5.5389359920
|
||
2 0.5377610352 14.6332221424
|
||
3 0.6220617668 16.9271617381
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.099914294459424
|
||
@@ 6 2 -108.765705417752116
|
||
@@ 6 3 -108.681404686193787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4391 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2793 % / 1.2816 %
|
||
|
||
||T1||/||T2|| : 7.9414
|
||
|
||
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 | 9 | | 0.980531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026410 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.032432 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.057944 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.029086 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198433
|
||
|
||
|
||
Printed all double excitations greater than 0.024987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3113 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1845 % / 1.5042 %
|
||
|
||
||T1||/||T2|| : 7.6300
|
||
|
||
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 | 17 | | 0.884408 |
|
||
| 5 2 | 2 1 | 18 | | -0.364488 |
|
||
| 5 2 | 3 1 | 19 | | 0.217821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.064023 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.046745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.198304
|
||
|
||
|
||
Printed all double excitations greater than 0.025990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.2560 %
|
||
|
||
Double Excitation Contribution (+/-): 15.2762 % / 70.4678 %
|
||
|
||
||T1||/||T2|| : 0.4078
|
||
|
||
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 | 34 | | -0.132440 |
|
||
| 5 2 | 1 1 | 17 | | -0.078745 |
|
||
| 6 1 | 1 1 | 1 | | 0.321099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.525013 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.374941 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.599357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9499
|
||
|
||
|
||
Printed all single excitations greater than 0.075514
|
||
|
||
|
||
Printed all double excitations greater than 0.185196
|
||
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= 0.622062
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204392 5.561795
|
||
2 0.539067 14.668764
|
||
3 0.626289 17.042196
|
||
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= 0.626289
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204355 5.560792
|
||
2 0.539020 14.667489
|
||
3 0.626116 17.037496
|
||
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= 0.626116
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204356 5.560822
|
||
2 0.539022 14.667541
|
||
3 0.626123 17.037678
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.677343289436422
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4485 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2773 % / 1.2742 %
|
||
|
||
||T1||/||T2|| : 7.9658
|
||
|
||
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 | 9 | | 0.980538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026340 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.032494 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.057701 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.028963 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198442
|
||
|
||
|
||
Printed all double excitations greater than 0.024912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6675 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3491 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1827 % / 1.4682 %
|
||
|
||
||T1||/||T2|| : 7.7183
|
||
|
||
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 | 17 | | 0.884111 |
|
||
| 5 2 | 2 1 | 18 | | -0.365226 |
|
||
| 5 2 | 3 1 | 19 | | 0.218292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.062305 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.046098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198342
|
||
|
||
|
||
Printed all double excitations greater than 0.025698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.8076 %
|
||
|
||
Double Excitation Contribution (+/-): 14.9406 % / 70.2518 %
|
||
|
||
||T1||/||T2|| : 0.4169
|
||
|
||
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 | 34 | | -0.133859 |
|
||
| 6 1 | 1 1 | 1 | | 0.330896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.521399 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.370624 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.601007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9475
|
||
|
||
|
||
Printed all single excitations greater than 0.076961
|
||
|
||
|
||
Printed all double excitations greater than 0.184599
|
||
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= 0.539022
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.205045 5.579556
|
||
2 0.540085 14.696447
|
||
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= 0.540085
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.205039 5.579389
|
||
2 0.540074 14.696162
|
||
|
||
Converged root to diff. 0.000010 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.763392422329076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4566 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2755 % / 1.2679 %
|
||
|
||
||T1||/||T2|| : 7.9870
|
||
|
||
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 | 9 | | 0.980546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026275 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.032532 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.057498 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.028853 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.025847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198451
|
||
|
||
|
||
Printed all double excitations greater than 0.024847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3786 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1814 % / 1.4400 %
|
||
|
||
||T1||/||T2|| : 7.7894
|
||
|
||
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 | 17 | | 0.883883 |
|
||
| 5 2 | 2 1 | 18 | | -0.365793 |
|
||
| 5 2 | 3 1 | 19 | | 0.218657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.061005 |
|
||
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.045451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198372
|
||
|
||
|
||
Printed all double excitations greater than 0.025467
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.205039
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207247 5.639491
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.207247
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207238 5.639241
|
||
|
||
Converged root to diff. 0.000009 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.096228141778340
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4861 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2697 % / 1.2442 %
|
||
|
||
||T1||/||T2|| : 8.0657
|
||
|
||
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 | 9 | | 0.980589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026099 |
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.032586 |
|
||
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.056677 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.028443 |
|
||
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.025040 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.198480
|
||
|
||
|
||
Printed all double excitations greater than 0.024608
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
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= 0.735614
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2475398815 6.7359028239
|
||
2 0.5771653568 15.7054682754
|
||
3 0.6628627380 18.0374126412
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.055926571429893
|
||
@@ 7 2 -108.726301096212183
|
||
@@ 7 3 -108.640603715006151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7325 %
|
||
|
||
Double Excitation Contribution : 7.2675 %
|
||
|
||
||T1||/||T2|| : 3.5721
|
||
|
||
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 | 9 | | 0.953361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.065984 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.097709 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.158777 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.063104 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.192595
|
||
|
||
Printed all double excitations greater than 0.053916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3769 %
|
||
|
||
Double Excitation Contribution : 8.6231 %
|
||
|
||
||T1||/||T2|| : 3.2553
|
||
|
||
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 | 20 | | 0.882958 |
|
||
| 5 3 | 2 1 | 21 | | -0.282358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.172227 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.059002 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.063540 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.080385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9503
|
||
|
||
Printed all single excitations greater than 0.191182
|
||
|
||
Printed all double excitations greater than 0.058730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 32.4289 %
|
||
|
||
Double Excitation Contribution : 67.5711 %
|
||
|
||
||T1||/||T2|| : 0.6928
|
||
|
||
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 | 20 | | 0.218358 |
|
||
| 7 1 | 1 1 | 1 | | -0.490853 |
|
||
| 7 1 | 1 2 | 9 | | 0.121634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.212062 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.590276 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.464770 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
Printed all single excitations greater than 0.113893
|
||
|
||
Printed all double excitations greater than 0.164403
|
||
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= 0.662863
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.248161 6.752808
|
||
2 0.578336 15.737324
|
||
3 0.665719 18.115127
|
||
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= 0.665719
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.248138 6.752192
|
||
2 0.578294 15.736176
|
||
3 0.665612 18.112217
|
||
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= 0.665612
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.248139 6.752214
|
||
2 0.578295 15.736219
|
||
3 0.665616 18.112332
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.637850466571493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7785 %
|
||
|
||
Double Excitation Contribution : 7.2215 %
|
||
|
||
||T1||/||T2|| : 3.5843
|
||
|
||
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 | 9 | | 0.953584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.065773 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.097316 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.158217 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.062849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.192643
|
||
|
||
Printed all double excitations greater than 0.053746
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5465 %
|
||
|
||
Double Excitation Contribution : 8.4535 %
|
||
|
||
||T1||/||T2|| : 3.2908
|
||
|
||
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 | 20 | | 0.883895 |
|
||
| 5 3 | 2 1 | 21 | | -0.282894 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.168821 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.058834 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.061745 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.080136 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9505
|
||
|
||
Printed all single excitations greater than 0.191360
|
||
|
||
Printed all double excitations greater than 0.058150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1123 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 32.7448 %
|
||
|
||
Double Excitation Contribution : 67.2552 %
|
||
|
||
||T1||/||T2|| : 0.6978
|
||
|
||
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 | 20 | | 0.214534 |
|
||
| 7 1 | 1 1 | 1 | | -0.495484 |
|
||
| 7 1 | 1 2 | 9 | | 0.122001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.210622 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.588705 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.463808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
Printed all single excitations greater than 0.114446
|
||
|
||
Printed all double excitations greater than 0.164019
|
||
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= 0.578295
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.248835 6.771137
|
||
2 0.579579 15.771134
|
||
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= 0.579579
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.248825 6.770886
|
||
2 0.579561 15.770660
|
||
|
||
Converged root to diff. 0.000017 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.723905361937895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8314 %
|
||
|
||
Double Excitation Contribution : 7.1686 %
|
||
|
||
||T1||/||T2|| : 3.5986
|
||
|
||
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 | 9 | | 0.953840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.065537 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.096858 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.157558 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.062550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.192698
|
||
|
||
Printed all double excitations greater than 0.053549
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7284 %
|
||
|
||
Double Excitation Contribution : 8.2716 %
|
||
|
||
||T1||/||T2|| : 3.3301
|
||
|
||
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 | 20 | | 0.884902 |
|
||
| 5 3 | 2 1 | 21 | | -0.283491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.165113 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.058653 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.059782 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.079815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9508
|
||
|
||
Printed all single excitations greater than 0.191550
|
||
|
||
Printed all double excitations greater than 0.057521
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.248825
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.251067 6.831875
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.251067
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.251055 6.831541
|
||
|
||
Converged root to diff. 0.000012 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.052411920273954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8315 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0014 %
|
||
|
||
Double Excitation Contribution : 6.9986 %
|
||
|
||
||T1||/||T2|| : 3.6454
|
||
|
||
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 | 9 | | 0.954669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.064771 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.095338 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.155436 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.061601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.192874
|
||
|
||
Printed all double excitations greater than 0.052910
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
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= 0.718872
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2035521585 5.5389359920
|
||
2 0.5377610352 14.6332221424
|
||
3 0.6220617668 16.9271617381
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.099914294459424
|
||
@@ 7 2 -108.765705417752102
|
||
@@ 7 3 -108.681404686193787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4391 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2793 % / 1.2816 %
|
||
|
||
||T1||/||T2|| : 7.9414
|
||
|
||
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 | 9 | | 0.980531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026410 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.029086 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.057944 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.032432 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198433
|
||
|
||
|
||
Printed all double excitations greater than 0.024987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3113 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1845 % / 1.5042 %
|
||
|
||
||T1||/||T2|| : 7.6300
|
||
|
||
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 | 20 | | 0.884408 |
|
||
| 5 3 | 2 1 | 21 | | -0.364488 |
|
||
| 5 3 | 3 1 | 22 | | 0.217821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.064023 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.046745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.198304
|
||
|
||
|
||
Printed all double excitations greater than 0.025990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.2560 %
|
||
|
||
Double Excitation Contribution (+/-): 15.2762 % / 70.4678 %
|
||
|
||
||T1||/||T2|| : 0.4078
|
||
|
||
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 | 34 | | -0.132440 |
|
||
| 5 3 | 1 1 | 20 | | -0.078745 |
|
||
| 7 1 | 1 1 | 1 | | 0.321099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.374941 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.525013 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.599357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9499
|
||
|
||
|
||
Printed all single excitations greater than 0.075514
|
||
|
||
|
||
Printed all double excitations greater than 0.185196
|
||
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= 0.622062
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204392 5.561795
|
||
2 0.539067 14.668764
|
||
3 0.626289 17.042196
|
||
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= 0.626289
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204355 5.560792
|
||
2 0.539020 14.667489
|
||
3 0.626116 17.037496
|
||
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= 0.626116
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.204356 5.560822
|
||
2 0.539022 14.667541
|
||
3 0.626123 17.037678
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.677343289436422
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4485 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2773 % / 1.2742 %
|
||
|
||
||T1||/||T2|| : 7.9658
|
||
|
||
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 | 9 | | 0.980538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026340 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.028963 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.057701 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.032494 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198442
|
||
|
||
|
||
Printed all double excitations greater than 0.024912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6675 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3491 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1827 % / 1.4682 %
|
||
|
||
||T1||/||T2|| : 7.7183
|
||
|
||
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 | 20 | | 0.884111 |
|
||
| 5 3 | 2 1 | 21 | | -0.365226 |
|
||
| 5 3 | 3 1 | 22 | | 0.218292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.062305 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.046098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198342
|
||
|
||
|
||
Printed all double excitations greater than 0.025698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.8076 %
|
||
|
||
Double Excitation Contribution (+/-): 14.9406 % / 70.2518 %
|
||
|
||
||T1||/||T2|| : 0.4169
|
||
|
||
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 | 34 | | -0.133859 |
|
||
| 7 1 | 1 1 | 1 | | 0.330896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.370624 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.521399 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.601007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9475
|
||
|
||
|
||
Printed all single excitations greater than 0.076961
|
||
|
||
|
||
Printed all double excitations greater than 0.184599
|
||
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= 0.539022
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.205045 5.579556
|
||
2 0.540085 14.696447
|
||
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= 0.540085
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.205039 5.579389
|
||
2 0.540074 14.696162
|
||
|
||
Converged root to diff. 0.000010 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.763392422329076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4566 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2755 % / 1.2679 %
|
||
|
||
||T1||/||T2|| : 7.9870
|
||
|
||
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 | 9 | | 0.980546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026275 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.028853 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.057498 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.032532 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.025847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.198451
|
||
|
||
|
||
Printed all double excitations greater than 0.024847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3786 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1814 % / 1.4400 %
|
||
|
||
||T1||/||T2|| : 7.7894
|
||
|
||
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 | 20 | | 0.883883 |
|
||
| 5 3 | 2 1 | 21 | | -0.365793 |
|
||
| 5 3 | 3 1 | 22 | | 0.218657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.061005 |
|
||
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.045451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198372
|
||
|
||
|
||
Printed all double excitations greater than 0.025467
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.205039
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207247 5.639491
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.207247
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207238 5.639241
|
||
|
||
Converged root to diff. 0.000009 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.096228141778340
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4861 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2697 % / 1.2442 %
|
||
|
||
||T1||/||T2|| : 8.0657
|
||
|
||
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 | 9 | | 0.980589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.026099 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.028443 |
|
||
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.056677 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.032586 |
|
||
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.025040 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.198480
|
||
|
||
|
||
Printed all double excitations greater than 0.024608
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
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= 0.873875
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2254034037 6.1335386211
|
||
2 0.2436217900 6.6292861293
|
||
3 0.8459130972 23.0184662951
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.078063049241237
|
||
@@ 8 2 -109.059844662979415
|
||
@@ 8 3 -108.457553355806326
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3982 %
|
||
|
||
Double Excitation Contribution : 2.6018 %
|
||
|
||
||T1||/||T2|| : 6.1184
|
||
|
||
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 | 15 | | -0.691902 |
|
||
| 7 2 | 1 1 | 7 | | 0.691902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.007011 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.007011 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.010669 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.010978 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.010669 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.010978 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.013106 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.006807 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.023451 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.014603 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009434 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.019016 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.021689 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007806 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009434 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014731 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014499 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.012878 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.012878 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014499 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.013106 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.006807 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.019016 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.021689 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007806 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009434 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.023451 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.014603 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009434 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014730 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006459 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006459 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.006971 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007353 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.012499 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023621 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.012374 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.007216 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007937 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023621 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007937 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.008615 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007892 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008335 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.012374 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.010195 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.010195 |
|
||
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.009894 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.009894 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006692 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.024724 |
|
||
| 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.006609 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006692 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.024724 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.006609 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.007054 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.009811 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.006971 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007353 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.012499 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.012374 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.012374 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.007216 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023621 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007937 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023621 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007937 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.008615 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007892 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008335 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006692 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006692 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.010195 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.009894 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.010195 |
|
||
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.009894 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.024724 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.024724 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.006609 |
|
||
| 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.006609 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.007054 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.009811 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.013106 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.017466 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009434 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017337 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.010380 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009434 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006551 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018958 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.006807 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.008195 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.009864 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014731 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.008932 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010462 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009997 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.013106 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.010380 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009434 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.006807 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.017466 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009434 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.008195 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.009864 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014731 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.008932 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010462 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009997 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018958 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017337 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
Printed all single excitations greater than 0.197381
|
||
|
||
Printed all double excitations greater than 0.006452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8289 %
|
||
|
||
Double Excitation Contribution : 4.1711 %
|
||
|
||
||T1||/||T2|| : 4.7932
|
||
|
||
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 | 15 | | 0.687417 |
|
||
| 7 2 | 1 1 | 7 | | 0.687417 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.064104 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.059520 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.064104 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.059520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.195784
|
||
|
||
Printed all double excitations greater than 0.040846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 53.8047 %
|
||
|
||
Double Excitation Contribution : 46.1953 %
|
||
|
||
||T1||/||T2|| : 1.0792
|
||
|
||
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 | 16 | | 0.515912 |
|
||
| 7 2 | 2 1 | 8 | | 0.515909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.169948 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.336006 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.336030 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.169947 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.139704 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.139706 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9246
|
||
|
||
Printed all single excitations greater than 0.146703
|
||
|
||
Printed all double excitations greater than 0.135934
|
||
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= 0.845913
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.226104 6.152610
|
||
2 0.244327 6.648463
|
||
3 0.846955 23.046811
|
||
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= 0.846955
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.226080 6.151948
|
||
2 0.244302 6.647789
|
||
3 0.846923 23.045948
|
||
|
||
Converged root to diff. 0.000032 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.456543405799096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3931 %
|
||
|
||
Double Excitation Contribution : 2.6069 %
|
||
|
||
||T1||/||T2|| : 6.1123
|
||
|
||
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 | 15 | | -0.691860 |
|
||
| 7 2 | 1 1 | 7 | | 0.691860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.007019 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.007019 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.010682 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.010990 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.010682 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.010990 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.013104 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.006806 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.023574 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.014715 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009428 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.019114 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.021784 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007847 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009428 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014728 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014509 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.012882 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.012882 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014509 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.013104 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.006806 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.019114 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.021784 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007847 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009428 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.023574 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.014715 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009428 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014728 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006469 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006469 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.006971 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007354 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.012500 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023617 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.012374 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.007218 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007937 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023617 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007937 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.008612 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007883 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008338 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.012374 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.010199 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.010199 |
|
||
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.009902 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.009902 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006693 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.024721 |
|
||
| 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.006610 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006693 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.024721 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.006610 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.007060 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.009810 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.006971 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007354 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.012500 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.012374 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.012374 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.007218 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023617 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007937 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023617 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007937 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.008612 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007883 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008338 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006693 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006693 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.010199 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.009902 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.010199 |
|
||
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.009902 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.024721 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.024721 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.006610 |
|
||
| 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.006610 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.007060 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.009810 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.013104 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.017568 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009428 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017326 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.010498 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009428 |
|
||
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006547 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018952 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.006806 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.008139 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.009818 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014728 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.008923 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010452 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009993 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.013104 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.010498 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009428 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.006806 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.017568 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009428 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.008139 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.009818 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014728 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.008923 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010452 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009993 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018952 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017326 |
|
||
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
Printed all single excitations greater than 0.197376
|
||
|
||
Printed all double excitations greater than 0.006458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6478 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8306 %
|
||
|
||
Double Excitation Contribution : 4.1694 %
|
||
|
||
||T1||/||T2|| : 4.7942
|
||
|
||
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 | 15 | | 0.687399 |
|
||
| 7 2 | 1 1 | 7 | | 0.687399 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.063858 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.059422 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.063859 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.059422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.195786
|
||
|
||
Printed all double excitations greater than 0.040838
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 61.1672 %
|
||
|
||
Double Excitation Contribution : 38.8328 %
|
||
|
||
||T1||/||T2|| : 1.2550
|
||
|
||
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 | 16 | | 0.549806 |
|
||
| 7 2 | 2 1 | 8 | | 0.549763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.172049 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.265232 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.265524 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.172037 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.137709 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.134570 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.134578 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.137739 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9374
|
||
|
||
Printed all single excitations greater than 0.156419
|
||
|
||
Printed all double excitations greater than 0.124632
|
||
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= 0.244302
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.236320 6.430604
|
||
2 0.254758 6.932306
|
||
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= 0.254758
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.236195 6.427191
|
||
2 0.254627 6.928759
|
||
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= 0.254627
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.236196 6.427232
|
||
2 0.254629 6.928801
|
||
|
||
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 -109.048837675690692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3287 %
|
||
|
||
Double Excitation Contribution : 2.6713 %
|
||
|
||
||T1||/||T2|| : 6.0362
|
||
|
||
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 | 15 | | -0.691258 |
|
||
| 7 2 | 1 1 | 7 | | 0.691258 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.007156 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.007156 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.010868 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.011170 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.010868 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.011170 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.013054 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.006758 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.025223 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.016111 |
|
||
| 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.006599 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009365 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.020372 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.022949 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.008375 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009365 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014660 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014653 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.012927 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.012927 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014653 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.013054 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.006758 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.020372 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.022949 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.008375 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009365 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.025223 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.016111 |
|
||
| 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.006599 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009365 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014660 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006617 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006617 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.006964 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007359 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.012490 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023530 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.012326 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.007239 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007932 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023530 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007932 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.008515 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007698 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008344 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.012326 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.010237 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.010237 |
|
||
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.009985 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.009985 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006702 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.024635 |
|
||
| 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.006614 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006702 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.024635 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.006614 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.007111 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.009802 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.006964 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007359 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.012490 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.012326 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.012326 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.007239 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023530 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007932 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023530 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007932 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.008515 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007698 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008344 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006702 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006702 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.010237 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.009985 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.010237 |
|
||
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.009985 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.024635 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.024635 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.006614 |
|
||
| 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.006614 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.007111 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.009802 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.013054 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.018847 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009365 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017116 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.008244 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.012009 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009365 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018842 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.006758 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.007261 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.009118 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014660 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.008767 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010274 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009916 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.013054 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.008244 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.012009 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009365 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.006758 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.018847 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009365 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.007261 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.009118 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014660 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.008767 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010274 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009916 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018842 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.197311
|
||
|
||
Printed all double excitations greater than 0.006538
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8631 %
|
||
|
||
Double Excitation Contribution : 4.1369 %
|
||
|
||
||T1||/||T2|| : 4.8138
|
||
|
||
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 | 15 | | 0.687151 |
|
||
| 7 2 | 1 1 | 7 | | 0.687151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.060228 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.057885 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.060228 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.057885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.195819
|
||
|
||
Printed all double excitations greater than 0.040679
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.236196
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.236415 6.433181
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.236415
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.236413 6.433114
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.067053871127229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3278 %
|
||
|
||
Double Excitation Contribution : 2.6722 %
|
||
|
||
||T1||/||T2|| : 6.0351
|
||
|
||
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 | 15 | | -0.691250 |
|
||
| 7 2 | 1 1 | 7 | | 0.691250 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.007159 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.007159 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.010873 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.011178 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.010873 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.011178 |
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.013052 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.006757 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.025244 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.016140 |
|
||
| 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.006611 |
|
||
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009364 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.020389 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.022973 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.008386 |
|
||
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009364 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014658 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014651 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.012925 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.012925 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014651 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.013052 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.006757 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.020389 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.022973 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.008386 |
|
||
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009364 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.025244 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.016140 |
|
||
| 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.006611 |
|
||
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009364 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014658 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006621 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006621 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.006963 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007359 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.012489 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023527 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.012325 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | 0.007240 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007932 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023527 |
|
||
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007932 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.008512 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007697 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008344 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.012325 |
|
||
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.010235 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.010235 |
|
||
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | -0.009984 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | -0.009984 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006702 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.024634 |
|
||
| 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.006614 |
|
||
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006702 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.024634 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.006614 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.007113 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.009802 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.006963 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007359 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.012489 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.012325 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.012325 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | -0.007240 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023527 |
|
||
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007932 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023527 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007932 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.008512 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007697 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008344 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006702 |
|
||
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006702 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.010235 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | -0.009984 |
|
||
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.010235 |
|
||
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | 0.009984 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.024634 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.024634 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.006614 |
|
||
| 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.006614 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.007113 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.009802 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.013052 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.018870 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009364 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017108 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.008275 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.012036 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009364 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018834 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.006757 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.007249 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.009109 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014658 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.008765 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010270 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009914 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.013052 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.008275 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.012036 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009364 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.006757 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.018870 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009364 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.007249 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.009109 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014658 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.008765 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010270 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009914 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018834 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017108 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.197310
|
||
|
||
Printed all double excitations greater than 0.006539
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
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= 0.776167
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1895718723 5.1585130513
|
||
2 0.2188689175 5.9557262060
|
||
3 0.6665433243 18.1375664912
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.113894580713946
|
||
@@ 8 2 -109.084597535460389
|
||
@@ 8 3 -108.636923128631224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3135 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1085 % / 0.5780 %
|
||
|
||
||T1||/||T2|| : 12.0281
|
||
|
||
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 | 15 | | 0.696350 |
|
||
| 7 2 | 1 1 | 7 | | 0.696350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003909 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003909 |
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003383 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003383 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006012 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005926 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006012 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005926 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006718 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006511 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013004 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008961 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003584 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003871 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007248 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007248 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003871 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006400 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013004 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004696 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008961 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003584 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006718 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006511 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003561 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003561 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003626 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003576 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.006360 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012181 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003869 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004887 |
|
||
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003446 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003515 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004095 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003969 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.003781 |
|
||
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003721 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003819 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004569 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003862 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004051 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.006080 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.006287 |
|
||
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.004016 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005127 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.004950 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.014718 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004637 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.004773 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.006696 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003455 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012277 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004186 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005130 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.004938 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003997 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.003319 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003592 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004683 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003626 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003576 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.006360 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003969 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003446 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.006080 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003515 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.003781 |
|
||
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003721 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012181 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004095 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004569 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003862 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003819 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004051 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003869 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004887 |
|
||
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.004016 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.006287 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003455 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005127 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.004950 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003997 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.014718 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.004773 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.006696 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.004938 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004186 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005130 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012277 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.003319 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004637 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003592 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004683 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005476 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006732 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004290 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.005663 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005379 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.003387 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004876 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004883 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009258 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003373 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004801 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007432 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.004530 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004420 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005290 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005055 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005476 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006732 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006400 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004696 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004876 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004883 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.003387 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003373 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004290 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.005663 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004801 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007432 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004530 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004420 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005290 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005055 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009258 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005379 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.199312
|
||
|
||
|
||
Printed all double excitations greater than 0.003314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9557 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7955 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1315 % / 1.0730 %
|
||
|
||
||T1||/||T2|| : 9.0566
|
||
|
||
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 | 15 | | 0.696451 |
|
||
| 7 2 | 1 1 | 7 | | -0.696451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.032737 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.030166 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.032737 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.030166 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.198792
|
||
|
||
|
||
Printed all double excitations greater than 0.021950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9252 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6442 % / 97.4306 %
|
||
|
||
||T1||/||T2|| : 0.1401
|
||
|
||
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 | 23 | | 0.059769 |
|
||
| 8 1 | 1 2 | 4 | | -0.118958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.681782 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.681782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.027750
|
||
|
||
|
||
Printed all double excitations greater than 0.198065
|
||
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= 0.666543
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.191234 5.203751
|
||
2 0.220839 6.009336
|
||
3 0.670766 18.252476
|
||
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= 0.670766
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.191177 5.202201
|
||
2 0.220775 6.007585
|
||
3 0.670610 18.248217
|
||
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= 0.670610
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.191179 5.202259
|
||
2 0.220777 6.007650
|
||
3 0.670615 18.248370
|
||
|
||
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 -108.632851172126081
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3139 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1078 % / 0.5783 %
|
||
|
||
||T1||/||T2|| : 12.0309
|
||
|
||
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 | 15 | | 0.696271 |
|
||
| 7 2 | 1 1 | 7 | | 0.696271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003922 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003922 |
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003389 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003389 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006027 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005941 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006027 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005941 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006818 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006614 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013059 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009040 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003616 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003877 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007237 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007237 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003877 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006311 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013059 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004655 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009040 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003616 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006818 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006614 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003575 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003575 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003628 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003575 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.006359 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012161 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003860 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004872 |
|
||
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003450 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003515 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004094 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003960 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.003783 |
|
||
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003720 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003816 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004561 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003846 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004052 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.006069 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.006296 |
|
||
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.004029 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005128 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.004953 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.014658 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004625 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.004680 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.006658 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003458 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012256 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004184 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005124 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.004925 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003994 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.003319 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003599 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004681 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003628 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003575 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.006359 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003960 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003450 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.006069 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003515 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.003783 |
|
||
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003720 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012161 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004094 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004561 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003846 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003816 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004052 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003860 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004872 |
|
||
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.004029 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.006296 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003458 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005128 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.004953 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003994 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.014658 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.004680 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.006658 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.004925 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004184 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005124 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012256 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.003319 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004625 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003599 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004681 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005471 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006724 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004141 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.005764 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005359 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.003344 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004978 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004879 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009227 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003366 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004750 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007422 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.004516 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004406 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005272 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005041 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005471 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006724 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006311 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004655 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004978 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004879 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.003344 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003366 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004141 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.005764 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004750 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007422 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004516 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004406 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005272 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005041 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009227 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.199313
|
||
|
||
|
||
Printed all double excitations greater than 0.003313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0077 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8036 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1309 % / 1.0655 %
|
||
|
||
||T1||/||T2|| : 9.0876
|
||
|
||
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 | 15 | | 0.696403 |
|
||
| 7 2 | 1 1 | 7 | | -0.696403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.032247 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.029975 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.032247 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.029975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.198800
|
||
|
||
|
||
Printed all double excitations greater than 0.021876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2484 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9598 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6391 % / 97.4010 %
|
||
|
||
||T1||/||T2|| : 0.1414
|
||
|
||
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 | 23 | | 0.060655 |
|
||
| 8 1 | 1 2 | 4 | | -0.119893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.681592 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.681592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.027999
|
||
|
||
|
||
Printed all double excitations greater than 0.198030
|
||
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= 0.220777
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.196143 5.337313
|
||
2 0.226737 6.169828
|
||
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= 0.226737
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.196094 5.335979
|
||
2 0.226681 6.168298
|
||
|
||
Converged root to diff. 0.000056 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.076785674162863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3161 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1057 % / 0.5782 %
|
||
|
||
||T1||/||T2|| : 12.0510
|
||
|
||
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 | 15 | | 0.696035 |
|
||
| 7 2 | 1 1 | 7 | | 0.696035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003968 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003968 |
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003410 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003410 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006068 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005981 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006068 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005981 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.007092 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006873 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013201 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009230 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003697 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003895 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007200 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007200 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003895 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006017 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013201 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004537 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009230 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003697 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.007092 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006873 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003613 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003613 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003629 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003568 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.006352 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012097 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003838 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004816 |
|
||
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003464 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003515 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004089 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003927 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.003782 |
|
||
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003715 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003805 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004525 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003791 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004056 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.006031 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.006327 |
|
||
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.004058 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005123 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.004957 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.014465 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004583 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.004389 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.006530 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003466 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012188 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004178 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005099 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.004878 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003983 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.003316 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003607 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004672 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003629 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003568 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.006352 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003927 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003464 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.006031 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003515 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.003782 |
|
||
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003715 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012097 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004089 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004525 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003791 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003805 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004056 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003838 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004816 |
|
||
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.004058 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.006327 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003466 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005123 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.004957 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003983 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.014465 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.004389 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.006530 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.004878 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004178 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005099 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012188 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.003316 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004583 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003607 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004672 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005448 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006693 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.003719 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006024 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005293 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.003619 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005240 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004871 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009121 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003341 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004584 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007386 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.004460 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004352 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005210 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005000 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005448 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006693 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006017 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.003619 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004537 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005240 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004871 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003341 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.003719 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006024 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004584 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007386 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004460 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004352 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005210 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005000 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009121 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.199315
|
||
|
||
|
||
Printed all double excitations greater than 0.003308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8305 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1285 % / 1.0410 %
|
||
|
||
||T1||/||T2|| : 9.1927
|
||
|
||
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 | 15 | | 0.696273 |
|
||
| 7 2 | 1 1 | 7 | | -0.696273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.030771 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.029357 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.030771 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.029357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.198827
|
||
|
||
|
||
Printed all double excitations greater than 0.021629
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.196094
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.196355 5.343088
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.196355
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.196353 5.343031
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.107113661257131
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3163 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1056 % / 0.5781 %
|
||
|
||
||T1||/||T2|| : 12.0523
|
||
|
||
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 | 15 | | 0.696027 |
|
||
| 7 2 | 1 1 | 7 | | 0.696027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003970 |
|
||
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003970 |
|
||
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003411 |
|
||
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003411 |
|
||
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006069 |
|
||
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005984 |
|
||
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006069 |
|
||
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.005984 |
|
||
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.007102 |
|
||
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006882 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013206 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009237 |
|
||
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003701 |
|
||
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003894 |
|
||
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007198 |
|
||
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007198 |
|
||
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003894 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006002 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013206 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004533 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009237 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003701 |
|
||
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.007102 |
|
||
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006882 |
|
||
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003614 |
|
||
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003614 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003629 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003568 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.006351 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012095 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003837 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004814 |
|
||
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003465 |
|
||
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.003515 |
|
||
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004088 |
|
||
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003926 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.003781 |
|
||
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | -0.003715 |
|
||
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003804 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004523 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003789 |
|
||
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004057 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.006030 |
|
||
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.006330 |
|
||
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.004059 |
|
||
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005122 |
|
||
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | 0.004957 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.014458 |
|
||
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004581 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.004379 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.006525 |
|
||
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003466 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012185 |
|
||
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004178 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005098 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.004876 |
|
||
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003982 |
|
||
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.003316 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.003607 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004672 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003629 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003568 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.006351 |
|
||
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003926 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003465 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.006030 |
|
||
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.003515 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.003781 |
|
||
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | -0.003715 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012095 |
|
||
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004088 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004523 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003789 |
|
||
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003804 |
|
||
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004057 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003837 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004814 |
|
||
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.004059 |
|
||
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.006330 |
|
||
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003466 |
|
||
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005122 |
|
||
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | -0.004957 |
|
||
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003982 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.014458 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.004379 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.006525 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.004876 |
|
||
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004178 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005098 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012185 |
|
||
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.003316 |
|
||
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004581 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.003607 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004672 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005447 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006692 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.003703 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006034 |
|
||
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005288 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.003634 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005250 |
|
||
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004871 |
|
||
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009114 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003340 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.004578 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007384 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.004457 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004348 |
|
||
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005207 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004999 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005447 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006692 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006002 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.003634 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004533 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005250 |
|
||
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004871 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003340 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.003703 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006034 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.004578 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007384 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004457 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004348 |
|
||
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005207 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004999 |
|
||
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009114 |
|
||
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.199315
|
||
|
||
|
||
Printed all double excitations greater than 0.003307
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.8507009201
|
||
Total MP2 energy: -109.3032553752
|
||
Total CC2 energy: -109.3205989266
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6420055 | 17.46986 | 140903.917 | 93.53 |
|
||
| ^1Ag | 2 | 0.7587583 | 20.64686 | 166528.186 | 90.00 |
|
||
| ^1Ag | 3 | 0.7790444 | 21.19888 | 170980.488 | 94.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6083687 | 16.55456 | 133521.500 | 97.86 |
|
||
| ^3Ag | 2 | 0.7171230 | 19.51391 | 157390.314 | 97.74 |
|
||
| ^3Ag | 3 | 0.7646007 | 20.80584 | 167810.453 | 98.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4786248 | 13.02404 | 105046.001 | 87.90 |
|
||
| ^1B3u | 2 | 0.6714152 | 18.27014 | 147358.607 | 96.48 |
|
||
| ^1B3u | 3 | 0.7531608 | 20.49455 | 165299.694 | 93.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3937776 | 10.71523 | 86424.182 | 97.49 |
|
||
| ^3B3u | 2 | 0.6460791 | 17.58071 | 141797.976 | 98.96 |
|
||
| ^3B3u | 3 | 0.7443785 | 20.25557 | 163372.189 | 97.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4786248 | 13.02404 | 105046.001 | 87.90 |
|
||
| ^1B2u | 2 | 0.6714152 | 18.27014 | 147358.607 | 96.48 |
|
||
| ^1B2u | 3 | 0.7531608 | 20.49455 | 165299.694 | 93.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3937776 | 10.71523 | 86424.182 | 97.49 |
|
||
| ^3B2u | 2 | 0.6460791 | 17.58071 | 141797.976 | 98.96 |
|
||
| ^3B2u | 3 | 0.7443785 | 20.25557 | 163372.189 | 97.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7790446 | 21.19888 | 170980.528 | 92.55 |
|
||
| ^1B1g | 2 | 0.7849373 | 21.35923 | 172273.823 | 93.33 |
|
||
| ^1B1g | 3 | 1.1534336 | 31.38653 | 253149.420 | 18.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7705237 | 20.96702 | 169110.406 | 98.27 |
|
||
| ^3B1g | 2 | 0.7849111 | 21.35852 | 172268.076 | 97.93 |
|
||
| ^3B1g | 3 | 1.1557120 | 31.44852 | 253649.466 | 48.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2977823 | 8.10307 | 65355.652 | 97.47 |
|
||
| ^1B1u | 2 | 0.4548090 | 12.37598 | 99819.034 | 96.97 |
|
||
| ^1B1u | 3 | 0.6216966 | 16.91722 | 136446.622 | 94.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1899534 | 5.16889 | 41689.949 | 99.44 |
|
||
| ^3B1u | 2 | 0.2332349 | 6.34664 | 51189.134 | 99.41 |
|
||
| ^3B1u | 3 | 0.5488507 | 14.93499 | 120458.809 | 98.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2634668 | 7.16930 | 57824.286 | 94.53 |
|
||
| ^1B2g | 2 | 0.6283724 | 17.09888 | 137911.803 | 97.12 |
|
||
| ^1B2g | 3 | 0.8105408 | 22.05594 | 177893.143 | 94.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2238845 | 6.09221 | 49136.975 | 98.55 |
|
||
| ^3B2g | 2 | 0.5841056 | 15.89432 | 128196.357 | 99.27 |
|
||
| ^3B2g | 3 | 0.7897028 | 21.48891 | 173319.720 | 98.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2634668 | 7.16930 | 57824.286 | 94.53 |
|
||
| ^1B3g | 2 | 0.6283724 | 17.09888 | 137911.803 | 97.12 |
|
||
| ^1B3g | 3 | 0.8105408 | 22.05594 | 177893.143 | 94.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2238845 | 6.09221 | 49136.975 | 98.55 |
|
||
| ^3B3g | 2 | 0.5841056 | 15.89432 | 128196.357 | 99.27 |
|
||
| ^3B3g | 3 | 0.7897028 | 21.48891 | 173319.720 | 98.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2728068 | 7.42345 | 59874.177 | 97.89 |
|
||
| ^1Au | 2 | 0.2977824 | 8.10307 | 65355.677 | 97.47 |
|
||
| ^1Au | 3 | 0.9110490 | 24.79090 | 199952.144 | 94.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2332347 | 6.34664 | 51189.102 | 99.41 |
|
||
| ^3Au | 2 | 0.2705049 | 7.36081 | 59368.965 | 99.22 |
|
||
| ^3Au | 3 | 0.9037168 | 24.59138 | 198342.900 | 98.47 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.6785934366
|
||
2 ^1Ag -108.5618406756
|
||
3 ^1Ag -108.5415544957
|
||
1 ^3Ag -108.7122302044
|
||
2 ^3Ag -108.6034758827
|
||
3 ^3Ag -108.5559982347
|
||
1 ^1B3u -108.8419741249
|
||
2 ^1B3u -108.6491837026
|
||
3 ^1B3u -108.5674380946
|
||
1 ^3B3u -108.9268213750
|
||
2 ^3B3u -108.6745198016
|
||
3 ^3B3u -108.5762204555
|
||
1 ^1B2u -108.8419741249
|
||
2 ^1B2u -108.6491837026
|
||
3 ^1B2u -108.5674380946
|
||
1 ^3B2u -108.9268213750
|
||
2 ^3B2u -108.6745198016
|
||
3 ^3B2u -108.5762204555
|
||
1 ^1B1g -108.5415543116
|
||
2 ^1B1g -108.5356616285
|
||
3 ^1B1g -108.1671652911
|
||
1 ^3B1g -108.5500752156
|
||
2 ^3B1g -108.5356878105
|
||
3 ^3B1g -108.1648869130
|
||
1 ^1B1u -109.0228166605
|
||
2 ^1B1u -108.8657899389
|
||
3 ^1B1u -108.6989023676
|
||
1 ^3B1u -109.1306455405
|
||
2 ^3B1u -109.0873640675
|
||
3 ^3B1u -108.7717482015
|
||
1 ^1B2g -109.0571320934
|
||
2 ^1B2g -108.6922265098
|
||
3 ^1B2g -108.5100581187
|
||
1 ^3B2g -109.0967143927
|
||
2 ^3B2g -108.7364933413
|
||
3 ^3B2g -108.5308961670
|
||
1 ^1B3g -109.0571320934
|
||
2 ^1B3g -108.6922265098
|
||
3 ^1B3g -108.5100581187
|
||
1 ^3B3g -109.0967143927
|
||
2 ^3B3g -108.7364933413
|
||
3 ^3B3g -108.5308961670
|
||
1 ^1Au -109.0477921018
|
||
2 ^1Au -109.0228165478
|
||
3 ^1Au -108.4095499162
|
||
1 ^3Au -109.0873642165
|
||
2 ^3Au -109.0500940151
|
||
3 ^3Au -108.4168821701
|
||
|
||
|
||
Total SCF energy: -108.8507009201
|
||
Total RSTAR energy: -109.3205989266
|
||
Total CCSD energy: -109.2718629850
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.4785945 | 13.02322 | 105039.341 | 1.39 |
|
||
| ^1Ag | 2 | 0.6198231 | 16.86624 | 136035.435 | 13.49 |
|
||
| ^1Ag | 3 | 0.6241129 | 16.98298 | 136976.942 | 10.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6168484 | 16.78530 | 135382.572 | 98.35 |
|
||
| ^3Ag | 2 | 0.6668241 | 18.14521 | 146350.976 | 51.95 |
|
||
| ^3Ag | 3 | 0.7180751 | 19.53982 | 157599.265 | 95.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4496974 | 12.23689 | 98697.167 | 68.91 |
|
||
| ^1B3u | 2 | 0.6141066 | 16.71069 | 134780.822 | 24.70 |
|
||
| ^1B3u | 3 | 0.6457925 | 17.57291 | 141735.063 | 78.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3846288 | 10.46628 | 84416.258 | 96.80 |
|
||
| ^3B3u | 2 | 0.5247612 | 14.27948 | 115171.759 | 4.41 |
|
||
| ^3B3u | 3 | 0.5873868 | 15.98361 | 128916.504 | 8.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4496974 | 12.23689 | 98697.167 | 68.91 |
|
||
| ^1B2u | 2 | 0.6141066 | 16.71069 | 134780.822 | 24.70 |
|
||
| ^1B2u | 3 | 0.6457925 | 17.57291 | 141735.063 | 78.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3846288 | 10.46628 | 84416.258 | 96.80 |
|
||
| ^3B2u | 2 | 0.5247612 | 14.27948 | 115171.759 | 4.41 |
|
||
| ^3B2u | 3 | 0.5873868 | 15.98361 | 128916.504 | 8.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.5409316 | 14.71950 | 118720.753 | 0.02 |
|
||
| ^1B1g | 2 | 0.6198229 | 16.86624 | 136035.403 | 7.60 |
|
||
| ^1B1g | 3 | 0.6241127 | 16.98297 | 136976.902 | 5.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.4772878 | 12.98766 | 104752.559 | 0.46 |
|
||
| ^3B1g | 2 | 0.5359798 | 14.58475 | 117633.967 | 2.00 |
|
||
| ^3B1g | 3 | 0.6282617 | 17.09587 | 137887.499 | 6.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2639548 | 7.18258 | 57931.386 | 95.96 |
|
||
| ^1B1u | 2 | 0.4487233 | 12.21038 | 98483.384 | 96.29 |
|
||
| ^1B1u | 3 | 0.6347569 | 17.27261 | 139313.034 | 93.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1451217 | 3.94896 | 31850.522 | 99.41 |
|
||
| ^3B1u | 2 | 0.1985070 | 5.40165 | 43567.241 | 99.34 |
|
||
| ^3B1u | 3 | 0.5412111 | 14.72710 | 118782.104 | 98.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2550410 | 6.94002 | 55975.031 | 94.23 |
|
||
| ^1B2g | 2 | 0.5964938 | 16.23142 | 130915.255 | 94.74 |
|
||
| ^1B2g | 3 | 0.7356138 | 20.01707 | 161448.575 | 48.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2100276 | 5.71514 | 46095.730 | 98.71 |
|
||
| ^3B2g | 2 | 0.5519956 | 15.02057 | 121149.038 | 98.89 |
|
||
| ^3B2g | 3 | 0.7188720 | 19.56150 | 157774.173 | 49.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2550410 | 6.94002 | 55975.031 | 94.23 |
|
||
| ^1B3g | 2 | 0.5964938 | 16.23142 | 130915.255 | 94.74 |
|
||
| ^1B3g | 3 | 0.7356138 | 20.01707 | 161448.575 | 48.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2100276 | 5.71514 | 46095.730 | 98.71 |
|
||
| ^3B3g | 2 | 0.5519956 | 15.02057 | 121149.038 | 98.89 |
|
||
| ^3B3g | 3 | 0.7188720 | 19.56150 | 157774.173 | 49.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2438015 | 6.63418 | 53508.234 | 97.22 |
|
||
| ^1Au | 2 | 0.2639548 | 7.18258 | 57931.387 | 95.96 |
|
||
| ^1Au | 3 | 0.8738752 | 23.77935 | 191793.431 | 84.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1985068 | 5.40165 | 43567.214 | 99.34 |
|
||
| ^3Au | 2 | 0.2343402 | 6.37672 | 51431.733 | 98.94 |
|
||
| ^3Au | 3 | 0.7761672 | 21.12058 | 170348.998 | 3.26 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.7932685294
|
||
2 ^1Ag -108.6520399331
|
||
3 ^1Ag -108.6477501087
|
||
1 ^3Ag -108.6550145924
|
||
2 ^3Ag -108.6050388684
|
||
3 ^3Ag -108.5537878922
|
||
1 ^1B3u -108.8221656001
|
||
2 ^1B3u -108.6577563670
|
||
3 ^1B3u -108.6260705130
|
||
1 ^3B3u -108.8872342095
|
||
2 ^3B3u -108.7471018333
|
||
3 ^3B3u -108.6844761696
|
||
1 ^1B2u -108.8221656001
|
||
2 ^1B2u -108.6577563670
|
||
3 ^1B2u -108.6260705130
|
||
1 ^3B2u -108.8872342095
|
||
2 ^3B2u -108.7471018333
|
||
3 ^3B2u -108.6844761696
|
||
1 ^1B1g -108.7309314269
|
||
2 ^1B1g -108.6520400759
|
||
3 ^1B1g -108.6477502900
|
||
1 ^3B1g -108.7945752038
|
||
2 ^3B1g -108.7358831915
|
||
3 ^3B1g -108.6436013061
|
||
1 ^1B1u -109.0079081675
|
||
2 ^1B1u -108.8231396669
|
||
3 ^1B1u -108.6371060898
|
||
1 ^3B1u -109.1267413257
|
||
2 ^3B1u -109.0733560271
|
||
3 ^3B1u -108.7306518918
|
||
1 ^1B2g -109.0168219743
|
||
2 ^1B2g -108.6753691859
|
||
3 ^1B2g -108.5362491455
|
||
1 ^3B2g -109.0618353830
|
||
2 ^3B2g -108.7198673477
|
||
3 ^3B2g -108.5529909498
|
||
1 ^1B3g -109.0168219743
|
||
2 ^1B3g -108.6753691859
|
||
3 ^1B3g -108.5362491455
|
||
1 ^3B3g -109.0618353830
|
||
2 ^3B3g -108.7198673477
|
||
3 ^3B3g -108.5529909498
|
||
1 ^1Au -109.0280615290
|
||
2 ^1Au -109.0079081601
|
||
3 ^1Au -108.3979878060
|
||
1 ^3Au -109.0733561518
|
||
2 ^3Au -109.0375227652
|
||
3 ^3Au -108.4956958309
|
||
|
||
|
||
Total SCF energy: -108.8507009201
|
||
Total RSTAR energy: -109.2718629850
|
||
Total CC3 energy: -109.3034664530
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.4009773 | 10.91115 | 88004.347 | 0.90 |
|
||
| ^1Ag | 2 | 0.5270502 | 14.34177 | 115674.151 | 0.39 |
|
||
| ^1Ag | 3 | 0.5434081 | 14.78689 | 119264.282 | 2.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5731853 | 15.59717 | 125799.632 | 7.99 |
|
||
| ^3Ag | 2 | 0.6076077 | 16.53385 | 133354.474 | 97.84 |
|
||
| ^3Ag | 3 | 0.6988334 | 19.01622 | 153376.197 | 89.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4114543 | 11.19624 | 90303.774 | 41.02 |
|
||
| ^1B3u | 2 | 0.5317957 | 14.47090 | 116715.659 | 39.74 |
|
||
| ^1B3u | 3 | 0.5624342 | 15.30461 | 123440.042 | 16.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3764206 | 10.24292 | 82614.762 | 92.54 |
|
||
| ^3B3u | 2 | 0.4285318 | 11.66094 | 94051.863 | 4.44 |
|
||
| ^3B3u | 3 | 0.4801086 | 13.06442 | 105371.666 | 29.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4114543 | 11.19624 | 90303.774 | 41.02 |
|
||
| ^1B2u | 2 | 0.5317957 | 14.47090 | 116715.659 | 39.74 |
|
||
| ^1B2u | 3 | 0.5624342 | 15.30461 | 123440.042 | 16.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3764206 | 10.24292 | 82614.762 | 92.54 |
|
||
| ^3B2u | 2 | 0.4285318 | 11.66094 | 94051.863 | 4.44 |
|
||
| ^3B2u | 3 | 0.4801086 | 13.06442 | 105371.666 | 29.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.4691717 | 12.76681 | 102971.286 | 0.02 |
|
||
| ^1B1g | 2 | 0.5270492 | 14.34174 | 115673.922 | 0.20 |
|
||
| ^1B1g | 3 | 0.5434041 | 14.78678 | 119263.414 | 1.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.4031664 | 10.97072 | 88484.802 | 0.32 |
|
||
| ^3B1g | 2 | 0.4547235 | 12.37366 | 99800.265 | 1.03 |
|
||
| ^3B1g | 3 | 0.5196074 | 14.13924 | 114040.643 | 0.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2546292 | 6.92881 | 55884.648 | 95.86 |
|
||
| ^1B1u | 2 | 0.4002112 | 10.89030 | 87836.201 | 96.32 |
|
||
| ^1B1u | 3 | 0.6160719 | 16.76417 | 135212.156 | 92.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1478961 | 4.02446 | 32459.437 | 99.36 |
|
||
| ^3B1u | 2 | 0.1963536 | 5.34305 | 43094.628 | 99.32 |
|
||
| ^3B1u | 3 | 0.5341936 | 14.53615 | 117241.935 | 97.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2510545 | 6.83154 | 55100.101 | 93.00 |
|
||
| ^1B2g | 2 | 0.5795611 | 15.77066 | 127198.956 | 91.73 |
|
||
| ^1B2g | 3 | 0.6656160 | 18.11233 | 146085.822 | 32.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2072383 | 5.63924 | 45483.552 | 98.49 |
|
||
| ^3B2g | 2 | 0.5400740 | 14.69616 | 118532.548 | 98.38 |
|
||
| ^3B2g | 3 | 0.6261232 | 17.03768 | 137418.149 | 14.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2510545 | 6.83154 | 55100.101 | 93.00 |
|
||
| ^1B3g | 2 | 0.5795611 | 15.77066 | 127198.956 | 91.73 |
|
||
| ^1B3g | 3 | 0.6656160 | 18.11233 | 146085.822 | 32.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2072383 | 5.63924 | 45483.552 | 98.49 |
|
||
| ^3B3g | 2 | 0.5400740 | 14.69616 | 118532.548 | 98.38 |
|
||
| ^3B3g | 3 | 0.6261232 | 17.03768 | 137418.149 | 14.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2364126 | 6.43311 | 51886.564 | 97.33 |
|
||
| ^1Au | 2 | 0.2546288 | 6.92880 | 55884.557 | 95.86 |
|
||
| ^1Au | 3 | 0.8469230 | 23.04595 | 185878.122 | 61.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1963528 | 5.34303 | 43094.456 | 99.32 |
|
||
| ^3Au | 2 | 0.2266808 | 6.16830 | 49750.680 | 98.83 |
|
||
| ^3Au | 3 | 0.6706153 | 18.24837 | 147183.040 | 1.96 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.9024891419
|
||
2 ^1Ag -108.7764162345
|
||
3 ^1Ag -108.7600583972
|
||
1 ^3Ag -108.7302811495
|
||
2 ^3Ag -108.6958587570
|
||
3 ^3Ag -108.6046330738
|
||
1 ^1B3u -108.8920121812
|
||
2 ^1B3u -108.7716707763
|
||
3 ^1B3u -108.7410322320
|
||
1 ^3B3u -108.9270458979
|
||
2 ^3B3u -108.8749346297
|
||
3 ^3B3u -108.8233578111
|
||
1 ^1B2u -108.8920121812
|
||
2 ^1B2u -108.7716707763
|
||
3 ^1B2u -108.7410322320
|
||
1 ^3B2u -108.9270458979
|
||
2 ^3B2u -108.8749346297
|
||
3 ^3B2u -108.8233578111
|
||
1 ^1B1g -108.8342947464
|
||
2 ^1B1g -108.7764172799
|
||
3 ^1B1g -108.7600623489
|
||
1 ^3B1g -108.9003000269
|
||
2 ^3B1g -108.8487429814
|
||
3 ^3B1g -108.7838590443
|
||
1 ^1B1u -109.0488372600
|
||
2 ^1B1u -108.9032552700
|
||
3 ^1B1u -108.6873945343
|
||
1 ^3B1u -109.1555703759
|
||
2 ^3B1u -109.1071128773
|
||
3 ^3B1u -108.7692728849
|
||
1 ^1B2g -109.0524119203
|
||
2 ^1B2g -108.7239053619
|
||
3 ^1B2g -108.6378504666
|
||
1 ^3B2g -109.0962281418
|
||
2 ^3B2g -108.7633924223
|
||
3 ^3B2g -108.6773432894
|
||
1 ^1B3g -109.0524119203
|
||
2 ^1B3g -108.7239053619
|
||
3 ^1B3g -108.6378504666
|
||
1 ^3B3g -109.0962281418
|
||
2 ^3B3g -108.7633924223
|
||
3 ^3B3g -108.6773432894
|
||
1 ^1Au -109.0670538711
|
||
2 ^1Au -109.0488376757
|
||
3 ^1Au -108.4565434058
|
||
1 ^3Au -109.1071136613
|
||
2 ^3Au -109.0767856742
|
||
3 ^3Au -108.6328511721
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 8371.828 1802.353
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:00:42 2019
|
||
Host name : nazare078.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 2 hours 19 minutes 32 seconds
|
||
Total wall time used in DALTON: 30 minutes 3 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:00:42 2019
|
||
Host name : nazare078.cluster
|